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)
=======================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -8.5678649999999994
-8.2444300000000030 4.6637540000000000 9.9999999969568876E-007
4.9466579999999976 6.9956309999999995 -1.9999999993913775E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
8.568 9.472 8.568 95.768 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-2.3594756494548483E-008 -8.6638580749149943E-002 5.7759053832766638E-002
-1.6684011917125174E-008 6.1262726489065583E-002 0.10210454414844272
-0.11671519100732797 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 42 total: 42
====================================================================================================
/projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [42]
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 = 9538.897900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -9313.856080
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -60.389797
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 39073.226700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 24072.064500
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 5651.766853
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -7269.109930
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = -39.974560
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 34010.770200
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 12823.466090
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 435.076282
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 36034.033400
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 14653.883720
New scale = 1.0700000000000003
==============================
Iteration 3
Current scale = 1.0700000000000003
Pressure = 2803.109740
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/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 = 7587.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7580.0607021593623
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 20431.200600
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 9950.405890
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -193.944424
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/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 = 7624.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7613.7213774345882
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: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -11228.671100
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -7609.733440
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -4606.458370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/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 = 3501.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3498.1608445602860
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 4661.910320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 4228.334370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -111.961806
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 1386.597160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -3841.168094
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -11642.033040
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 4641.182850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 3 | 1 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 985.79 K
Uncertainty = 121.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 985.48886596947898 122.00062782057336
500 1 0 1
1000 3 1 4
1125 0 4 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: 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: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 26833.010800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 7449.558370
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -5801.698890
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = -76.106183
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
750, 750, 1
Adaptive temp step = 100
750
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 3 | 1 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1010.54 K
Uncertainty = 63.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1010.3875497440140 63.659480394546982
500 1 0 1
750 1 0 1
1000 3 1 4
1125 0 4 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 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: 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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 9172.444223
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -3869.976960
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
875, 875, 1
Adaptive temp step = 100
875
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 3 | 1 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1018.72 K
Uncertainty = 44.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1018.7146040488838 45.462250048332635
500 1 0 1
750 1 0 1
875 1 0 1
1000 3 1 4
1125 0 4 4
1250 0 1 1
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 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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -90.789080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -1768.159093
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -1208.125995
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
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/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
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 3 | 1 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1023.70 K
Uncertainty = 33.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1023.5819225838871 33.671923793351965
500 1 0 1
750 1 0 1
875 4 0 4
1000 3 1 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 1023.5819225838871 33.671923793351965
possibilities:
current fit
0 1023.5819225838871 33.671923793351965
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 -3.606501 0.126731 992.247995 17.652000 6190.176790 -0.00000284 down 1.730e-08
1000/2 -3.605437 0.127218 996.060861 17.641851 7078.078765 -0.00000559 down 1.410e-07
1000/3 -3.479961 0.129192 1011.514089 19.621495 -7089.437155 0.00000566 up 6.620e-05
1000/4 -3.608914 0.129129 1011.019089 17.612629 7247.805335 -0.00000303 down 1.210e-07
1125/1 -3.477247 0.139518 1092.366417 19.233013 5212.849219 0.00000956 up 8.960e-05
1125/2 -3.461442 0.144845 1134.069115 19.842354 -5657.731091 0.00000297 up 1.280e-04
1125/3 -3.454124 0.141252 1105.935727 19.910577 -6396.572848 0.00000589 up 6.240e-05
1125/4 -3.460097 0.146505 1147.069310 19.880413 -7416.908565 0.00000434 up 1.170e-04
1250/1 -3.444285 0.160285 1254.956005 19.910542 -1654.995762 0.00000241 up 8.460e-05
1500/1 -3.394243 0.187922 1471.340660 20.681098 -6399.438092 0.00000557 up 1.570e-04
2000/1 -3.329139 0.256900 2011.410180 21.603236 -2945.900214 0.00000325 up 2.930e-04
500/1 -3.684519 0.064922 508.312791 17.050827 -799.971525 -0.00000022 down 3.890e-08
750/1 -3.646579 0.094696 741.424186 17.334109 2758.386484 -0.00000025 down 3.190e-08
875/1 -3.631425 0.110884 868.172822 17.323194 9462.613900 -0.00000236 down 7.490e-08
875/2 -3.622742 0.113366 887.605509 17.637142 589.822805 -0.00001177 down 4.060e-08
875/3 -3.631468 0.111356 871.866810 17.379824 7413.727205 -0.00000194 down 3.100e-07
875/4 -3.631683 0.110537 865.455070 17.287090 10953.389390 -0.00000297 down 2.720e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/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
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 3 | 1 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1023.70 K
Uncertainty = 33.56 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 53
Total wall time = 3:58:52
Total seconds = 14332
Total GPU hours = 3.98
====================================
Al1 1.0 2.4733290000000001 0.0000000000000000 1.4279770000000001 0.8244429999999990 2.3318770000000000 1.4279770000000001 0.0000000000000000 0.0000000000000000 2.8559549999999998 Al 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Al
No output files have been received yet.