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:
-2.8738322499999995 -4.9776141100000002 9.2610945400000002
3.7440000000721341E-005 -9.9552498800000002 -4.6305472700000001
11.495403880000000 -4.3319999999999999E-005 4.6305472700000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.900 10.979 12.393 99.066 85.819 86.805
In UNIT-cell, number of atoms: 6 2 total: 8
Inverse Matrix is:
-3.1633333616747777E-002 1.5816288268138249E-002 7.9082955501633800E-002
-3.6527214522150631E-002 -8.2185905515410884E-002 -9.1314764711096213E-003
7.8529889111004308E-002 -3.9264944555502154E-002 1.9632472277751074E-002
In SUPER-cell, number of atoms: 66 22 total: 88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [66, 22]
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 = 2601.745113
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 = 16868.333400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -12097.697120
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 1861.302377
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 23324.067700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -4420.339795
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 21899.639100
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -819.980551
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/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 = 6608.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.8133722062075
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 30372.344600
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 3390.259830
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/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 = 10835.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10792.720371939491
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 17133.836360
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -5907.059220
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 3863.855748
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/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 = 10868.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10859.778260989066
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -40.238954
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2812.679548
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -4309.418896
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 6626.862018
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -13141.844870
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -5855.239340
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 6092.998900
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = 872.190165
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -627.035726
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 225.079814
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.08 K
Uncertainty = 107.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.0547263793765 107.84743510036678
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2197.0547263793765 107.84743510036678
possibilities:
current fit
0 2197.0547263793765 107.84743510036678
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 -7.001833 0.129868 1010.444845 17.107769 992.774718 -0.00000087 down 8.910e-07
1500/1 -6.912443 0.192612 1498.622960 17.436566 1402.646658 0.00000039 up 2.400e-08
2000/1 -6.806598 0.259088 2015.846360 17.743048 6324.981965 -0.00000198 down 1.240e-08
2000/2 -6.791330 0.257438 2003.004765 17.786393 5526.742735 -0.00000139 down 1.780e-07
2000/3 -6.803656 0.255545 1988.282740 17.767621 5435.571525 -0.00000169 down 4.870e-08
2000/4 -6.789396 0.256792 1997.979390 17.812215 4903.652191 -0.00000143 down 1.720e-07
2400/1 -6.507386 0.306343 2383.515170 18.951503 1916.899507 0.00001706 up 5.580e-05
2400/2 -6.488815 0.304748 2371.103420 19.144366 -3923.514875 0.00000818 up 1.010e-04
2400/3 -6.493790 0.307659 2393.752795 19.167618 -5410.902409 0.00000752 up 9.200e-05
2400/4 -6.499399 0.307350 2391.352035 19.124630 -4532.289610 0.00000504 up 5.680e-05
2800/1 -6.415461 0.358369 2788.303275 19.685418 -6151.406254 0.00000770 up 1.340e-04
500/1 -7.071304 0.063990 497.875950 16.879993 -1117.323200 -0.00000001 down 5.340e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.27 K
Uncertainty = 107.54 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/cost_table.out
Collected 35 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 35
Total wall time = 5:42:06
Total seconds = 20526
Total GPU hours = 5.70
====================================
/projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [66, 22]
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 /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2196.70 K
Uncertainty = 107.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.9991083055543 107.70104157732800
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2197.9991083055543 107.70104157732800
possibilities:
current fit
0 2197.9991083055543 107.70104157732800
possibilities:
=== 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
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -12090.870150
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -1819.882217
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -3492.678521
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 454.189044
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 3205.008139
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 8
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1400 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2391.372689
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1500 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 831.709363
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1600 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 865.447879
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1700 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3175.151093
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2200 | 3 | 1 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2241.67 K
Uncertainty = 52.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2241.5191554683402 52.096703332135547
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2200 3 1 4
2400 0 4 4
2800 0 1 1
current fit
1 2241.5191554683402 52.096703332135547
possibilities:
current fit
0 2241.5191554683402 52.096703332135547
possibilities:
=== Find next job to run ===
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 2300.0000000000000 K
next job: 8 MD duplicate(s) at 2200.0000000000000 K
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
2300, 2300, 4
Adaptive temp step = 100
2300
Start running job (temp, id) 2300 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -4577.774400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2300 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -2554.208446
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2300 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -2493.199862
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2300 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -8447.924779
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 5048.929630
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -3410.624564
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 8
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1400 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 5632.413950
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -19690.916200
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -8057.991560
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = 944.349450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1500 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 887.305270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1600 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 229.791950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1700 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = -1905.990989
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2200 | 5 | 3 | 8
2300 | 2 | 2 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2259.37 K
Uncertainty = 55.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2259.4887965432013 55.193813675282321
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2200 5 3 8
2300 2 2 4
2400 0 4 4
2800 0 1 1
current fit
1 2259.4887965432013 55.193813675282321
possibilities:
current fit
1 2259.3516481518000 55.264026374121428
possibilities:
500.00000000000000 2 0 2
1 2259.1492350086764 55.024172387957847
1000.0000000000000 2 0 2
1 2259.3675034851326 55.793807636832454
1000.0000000000000 2 0 2
1 2259.1574070130046 55.002014262327059
1500.0000000000000 2 0 2
1 2259.1257247299645 54.790563597631746
1500.0000000000000 2 0 2
1 2259.4674893373685 55.144943689124105
2000.0000000000000 16 0 16
1 2258.8552874334341 44.284791271574967
2000.0000000000000 13 3 16
1 2209.2391218238304 1816.4848298097959
2200.0000000000000 10 6 16
1 2256.1779324665677 50.558155128831359
2200.0000000000000 12 4 16
1 2281.5605209077021 50.192283860189278
2300.0000000000000 4 4 8
1 2271.0429200454009 53.763726551185258
2300.0000000000000 2 6 8
1 2229.2973437453766 35.236332434507069
2400.0000000000000 0 8 8
1 2241.5541165284922 37.361097985388959
2400.0000000000000 2 6 8
1 2303.0202744948751 86.040995554350914
2800.0000000000000 0 2 2
1 2257.0970963029577 50.951438645297905
750.00000000000000 4 0 4
1 2259.5193363247117 55.245249597967607
1250.0000000000000 4 0 4
1 2259.3316629293249 54.993447283838094
1750.0000000000000 4 0 4
1 2258.4426240280204 52.569263172556376
2100.0000000000000 3 1 4
1 2257.6515868734023 64.604442990269675
2250.0000000000000 2 2 4
1 2257.7320458231707 48.625614836774666
2350.0000000000000 1 3 4
1 2256.1970842668857 45.718686638334411
2600.0000000000000 0 4 4
1 2250.3548639985479 42.579348928223339
=== Find next job to run ===
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 2300.0000000000000 K
next job: 4 MD duplicate(s) at 2300.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 8 MD duplicate(s) at 2300.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2300, 2300, 4
Adaptive temp step = 100
2300
2300, 2300, 4
Adaptive temp step = 100
2300
2400, 2400, 4
Adaptive temp step = 100
2400
2300, 2300, 8
Adaptive temp step = 100
2300
Start running job (temp, id) 2300 1400 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -3344.701877
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2300 1500 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -5973.285537
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = 7382.411810
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = 5071.239550
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -619.070621
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2300 1600 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 2576.035109
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2300 1700 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 1652.019867
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2200 | 5 | 3 | 8
2300 | 2 | 6 | 8
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2229.21 K
Uncertainty = 35.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2229.2881699321738 35.143308803472948
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2200 5 3 8
2300 2 6 8
2400 0 4 4
2800 0 1 1
current fit
1 2229.2881699321738 35.143308803472948
possibilities:
current fit
1 2229.3517758164589 35.153729732471866
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 -7.001833 0.129868 1010.444845 17.107769 992.774718 -0.00000087 down 8.910e-07
1500/1 -6.912443 0.192612 1498.622960 17.436566 1402.646658 0.00000039 up 2.400e-08
2000/1 -6.806598 0.259088 2015.846360 17.743048 6324.981965 -0.00000198 down 1.240e-08
2000/2 -6.791330 0.257438 2003.004765 17.786393 5526.742735 -0.00000139 down 1.780e-07
2000/3 -6.803656 0.255545 1988.282740 17.767621 5435.571525 -0.00000169 down 4.870e-08
2000/4 -6.789396 0.256792 1997.979390 17.812215 4903.652191 -0.00000143 down 1.720e-07
2000/5 -6.791242 0.257483 2003.360275 17.793494 5539.823050 -0.00000135 down 2.340e-07
2000/6 -6.786127 0.255626 1988.909780 17.820029 5420.900245 -0.00000268 down 2.060e-07
2000/7 -6.786194 0.251661 1958.057790 17.800994 6373.053645 -0.00000076 down 2.260e-07
2000/8 -6.784826 0.254946 1983.615915 17.815781 5598.923905 -0.00000032 down 5.330e-07
2200/1 -6.670550 0.278401 2166.109100 18.430018 -4502.253601 -0.00000458 down 8.460e-08
2200/2 -6.741477 0.283207 2203.504885 18.032841 2362.566821 -0.00000311 down 1.190e-07
2200/3 -6.537174 0.279943 2178.110330 19.018199 -8111.028565 0.00000620 up 4.880e-05
2200/4 -6.732203 0.281581 2190.853070 18.081490 2351.749625 -0.00000368 down 3.930e-07
2200/5 -6.744673 0.283370 2204.772685 18.014556 3658.921613 -0.00000072 down 4.450e-08
2200/6 -6.547602 0.279364 2173.606765 18.786822 -1968.441850 0.00001474 up 7.120e-05
2200/7 -6.726806 0.287423 2236.303530 18.306418 -7088.330445 -0.00001231 down 1.130e-08
2200/8 -6.548882 0.279806 2177.043100 18.741982 153.272823 0.00001715 up 5.900e-05
2300/1 -6.729676 0.297887 2317.724075 18.030037 6203.688980 -0.00000145 down 3.370e-07
2300/2 -6.728433 0.295157 2296.483880 18.134732 1473.256160 -0.00000722 down 4.410e-07
2300/3 -6.515826 0.293336 2282.314495 18.936959 -660.125489 0.00000861 up 7.000e-05
2300/4 -6.519577 0.297898 2317.808095 19.019928 -4973.564942 0.00000599 up 7.190e-05
2300/5 -6.521292 0.292358 2274.706715 19.068477 -6208.377445 0.00000277 up 4.540e-05
2300/6 -6.511612 0.292287 2274.155825 19.001968 -2363.637786 0.00000964 up 9.710e-05
2300/7 -6.534055 0.296612 2307.806015 18.814058 252.048023 0.00001675 up 7.980e-05
2300/8 -6.522653 0.291304 2266.505985 18.998960 -4631.181470 0.00000705 up 1.040e-04
2400/1 -6.507386 0.306343 2383.515170 18.951503 1916.899507 0.00001706 up 5.580e-05
2400/2 -6.488815 0.304748 2371.103420 19.144366 -3923.514875 0.00000818 up 1.010e-04
2400/3 -6.493790 0.307659 2393.752795 19.167618 -5410.902409 0.00000752 up 9.200e-05
2400/4 -6.499399 0.307350 2391.352035 19.124630 -4532.289610 0.00000504 up 5.680e-05
2800/1 -6.415461 0.358369 2788.303275 19.685418 -6151.406254 0.00000770 up 1.340e-04
500/1 -7.071304 0.063990 497.875950 16.879993 -1117.323200 -0.00000001 down 5.340e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2200 | 5 | 3 | 8
2300 | 2 | 6 | 8
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2229.15 K
Uncertainty = 35.20 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/cost_table.out
Collected 84 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 32
Total log files (incl. subruns) = 84
Total wall time = 14:45:43
Total seconds = 53143
Total GPU hours = 14.76
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 2229.1520882931914
STD_LMP = 35.19784533857975
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.75692854
PBE_energy_eV_per_atom = -6.75526469
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.51127070
PBE_energy_eV_per_atom = -6.53219588
DH_LMP_raw_PBE = 0.24565784 eV/atom
DH_LMP_PBE = 0.20598495 eV/atom
DH_PBE = 0.18339592 eV/atom
Cp_solid_PBE = 2.00670541e-04 eV/atom/K
Cp_liquid_PBE = 1.89859455e-04 eV/atom/K
Cp_avg_PBE = 1.95264998e-04 eV/atom/K
DeltaT_PBE = 203.17 K
DH_raw_PBE = 0.22306881 eV/atom
MT_PBE = 1984.69551133 K
Ti6 Al2 1.0 5.7477019399999998 -0.0000216600000000 0.0000000000000000 -2.8738696900000003 4.9776357700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.6305472700000001 Ti Al 6 2 direct 0.8299056700000000 0.6597932600000000 0.2500000000000000 Ti 0.1701080900000000 0.8298959800000000 0.7500000000000000 Ti 0.6597917800000000 0.8299052800000000 0.7500000000000000 Ti 0.3402056500000000 0.1700936300000000 0.2500000000000000 Ti 0.8298946800000000 0.1701053100000000 0.2500000000000000 Ti 0.1700967200000000 0.3402072900000000 0.7500000000000000 Ti 0.3333346000000000 0.6666586999999990 0.2500000000000000 Al 0.6666628200000000 0.3333395400000000 0.7500000000000000 Al
No output files have been received yet.