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:
-8.6023983200000007 -4.0000000000000001E-008 7.0445570100000001
4.3011980999999997 -7.4498930600000000 7.0445570100000001
4.3012002200000010 7.4498930999999997 7.0445570100000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.119 11.119 11.119 84.139 84.139 84.139
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
-7.7497767700050776E-002 3.8748884162101413E-002 3.8748883537949363E-002
1.1026686280828110E-008 -6.7115062686754323E-002 6.7115051660068051E-002
4.7317855879390969E-002 4.7317855879390969E-002 4.7317855879390962E-002
In SUPER-cell, number of atoms: 24 total: 24
POSCAR_STRCT atoms = 24
Too few atoms: 24 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
2.1505979899999987 -11.174839609999999 7.0445570100000001
10.752997370000001 -3.7249464899999998 -7.0445570100000001
8.6023993800000014 7.4498931199999996 7.0445570100000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.384 13.384 13.384 85.156 94.844 85.156
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
1.1071109938929563E-002 5.5355548446343703E-002 4.4284438507414134E-002
-5.7527193438164773E-002 -1.9175738497179112E-002 3.8351454940985658E-002
4.7317855879390962E-002 -4.7317855879390962E-002 4.7317855879390962E-002
In SUPER-cell, number of atoms: 42 total: 42
POSCAR_STRCT atoms = 42
Too few atoms: 42 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
2.1505979899999987 -11.174839609999999 7.0445570100000001
10.752997370000001 -3.7249464899999998 -7.0445570100000001
8.6023993800000014 7.4498931199999996 7.0445570100000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.384 13.384 13.384 85.156 94.844 85.156
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
1.1071109938929563E-002 5.5355548446343703E-002 4.4284438507414134E-002
-5.7527193438164773E-002 -1.9175738497179112E-002 3.8351454940985658E-002
4.7317855879390962E-002 -4.7317855879390962E-002 4.7317855879390962E-002
In SUPER-cell, number of atoms: 42 total: 42
POSCAR_STRCT atoms = 42
Too few atoms: 42 < 50. Increasing radius from 13 to 14
Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -14.089114020000000
2.1200000013266163E-006 14.899786160000000 0.0000000000000000
12.903597480000002 6.0000000000000008E-008 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.089 14.900 12.904 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -3.1207602660003856E-010 7.7497767700050763E-002
0.0000000000000000 6.7115057173411180E-002 -1.1026686280101447E-008
-7.0976783819086439E-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 14 to 15
Generating solid with radius = 15
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -14.089114020000000
-10.752996310000000 11.174839570000000 0.0000000000000000
10.752999490000002 11.174839669999999 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.089 15.508 15.508 87.796 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -4.6498660828081149E-002 4.6498660411979781E-002
0.0000000000000000 4.4743378064952564E-002 4.4743364832929025E-002
-7.0976783819086439E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 total: 60
POSCAR_STRCT atoms = 60
Accepted radius = 15 with 60 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps
['Sr']
elements: ['Sr']
counts: [60]
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 = 2675.187480
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 = 7970.567630
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5017.735170
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 2362.388140
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 = 5603.942490
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 3172.275480
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6167.397210
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 4007.352991
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/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 = 7607.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7599.8250289566122
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 = 3653.390670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/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 = 7599.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7598.5534228651704
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2806.596780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/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 = 3495.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3493.2565228806106
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 = 1848.692451
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 = 1860.741130
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 = 913.581067
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2907.302580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3009.567790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3561.734060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/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 | 3 | 1 | 4
1125 | 1 | 3 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1055.83 K
Uncertainty = 2702.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1055.8322610000000 2708.0871480618107
500 1 0 1
1000 3 1 4
1125 1 3 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 = 6057.892590
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3102.954150
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3708.476830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4010.028810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4938.025480
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 1
Adaptive temp step = 100
750
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/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 | 3 | 1 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1026.86 K
Uncertainty = 96.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1027.5826581100741 96.991811980185688
500 1 0 1
750 1 0 1
1000 3 1 4
1125 1 3 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 = 3803.543930
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/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/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 | 3 | 1 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1044.61 K
Uncertainty = 68.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1044.3905688673656 68.971330499859533
500 1 0 1
750 1 0 1
875 1 0 1
1000 3 1 4
1125 1 3 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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 4035.226850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 3452.366660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 3090.323010
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/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/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 | 3 | 1 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1058.89 K
Uncertainty = 48.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1058.8720961992512 48.787217694678219
500 1 0 1
750 1 0 1
875 4 0 4
1000 3 1 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1058.8720961992512 48.787217694678219
possibilities:
current fit
1 1059.0834699708953 48.531764578164726
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 -1.534640 0.128343 1001.246886 60.347485 -366.643285 -0.00000097 down 4.310e-07
1000/2 -1.519231 0.129689 1011.752012 61.237194 -1263.210953 -0.00000377 down 1.160e-05
1000/3 -1.528669 0.127680 996.078051 61.275230 -1525.890394 -0.00000652 down 3.260e-07
1000/4 -1.531625 0.128724 1004.222336 60.353216 -257.140066 -0.00000108 down 2.700e-06
1125/1 -1.431344 0.142916 1114.933750 63.485240 -426.159089 0.00000616 up 4.280e-05
1125/2 -1.498227 0.144757 1129.303459 62.437276 -1995.672550 -0.00000363 down 1.340e-05
1125/3 -1.435911 0.143063 1116.086850 63.560694 -933.193287 0.00000413 up 2.200e-05
1125/4 -1.492139 0.142922 1114.986070 62.458775 -1647.250978 -0.00000371 down 1.370e-06
1250/1 -1.394208 0.159652 1245.498245 65.157679 -939.551034 0.00000534 up 4.480e-05
1250/2 -1.395244 0.159299 1242.743620 65.105293 -703.762307 0.00000697 up 4.170e-05
1250/3 -1.399127 0.159187 1241.874535 65.088318 -1026.325528 0.00000670 up 6.820e-05
1250/4 -1.404118 0.159713 1245.974380 64.713863 -763.008757 0.00000656 up 5.940e-05
1500/1 -1.350379 0.192034 1498.123470 66.832244 -320.041500 0.00000431 up 9.070e-05
2000/1 -1.267548 0.257946 2012.325425 69.848249 1281.183356 0.00000721 up 1.640e-04
500/1 -1.616718 0.064115 500.181154 57.583033 171.106873 -0.00000038 down 6.490e-08
750/1 -1.575260 0.096082 749.569758 59.410621 -1018.254075 -0.00000657 down 7.810e-07
875/1 -1.554266 0.111361 868.764083 59.860303 -689.672905 0.00000031 up 3.960e-07
875/2 -1.556412 0.112457 877.316861 59.856278 -724.689520 -0.00000034 down 6.050e-07
875/3 -1.554411 0.111921 873.133597 59.925972 -898.877039 0.00000026 up 9.980e-08
875/4 -1.554399 0.111955 873.400789 59.947777 -746.939433 0.00000055 up 3.730e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/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 | 3 | 1 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1058.67 K
Uncertainty = 48.59 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/cost_table.out
Collected 45 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 45
Total wall time = 1:53:36
Total seconds = 6816
Total GPU hours = 1.89
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Sr2 1.0 4.3011991600000004 0.0000000200000000 0.0000000000000000 -2.1505990499999998 3.7249465300000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 7.0445570100000001 Sr 2 direct 0.3333330000000000 0.6666670000000000 0.2500000000000000 Sr 0.6666670000000000 0.3333330000000000 0.7500000000000000 Sr
No output files have been received yet.