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:
-4.0825103700000005 6.0500836400000004 9.8369379899999991
8.9946511800000000 6.0245495199999999 1.6968588400000000
-4.0408006700000003 6.0780187200000011 -9.8369379899999991
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.249 10.958 12.249 97.027 106.852 82.973
In UNIT-cell, number of atoms: 12 10 total: 22
Inverse Matrix is:
-4.4740182734290874E-002 7.6716179243881660E-002 -3.1506742912535406E-002
5.2486494652483916E-002 5.1383915413989192E-002 6.1350152346847389E-002
5.0808499344176743E-002 2.3560291901421297E-004 -5.0808509538090407E-002
In SUPER-cell, number of atoms: 48 40 total: 88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps
['Cu', 'Sn']
elements: ['Cu', 'Sn']
counts: [48, 40]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = 27314.890000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 7485.434390
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -8329.615610
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -788.910225
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 23127.124600
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 6882.751480
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -6578.711078
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -739.386015
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 = 20754.914150
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 7926.122190
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -3679.888187
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 = 9490.887590
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 1948.947250
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8270.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8272.0615162238082
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 12227.514460
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -3215.058582
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/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
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8247.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8240.0754064293415
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 2209.780014
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/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
750 | 1 | 0 | 1
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 758.85 K
Uncertainty = 3306.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3301.0988076867625
500 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2885.136010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -1845.474876
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2634.630490
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 128.924358
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 2361.391336
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 144.862735
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 3 | 4
875 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 688.42 K
Uncertainty = 2290.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 688.42491786000005 2284.7360616611127
500 1 0 1
750 1 3 4
875 1 3 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -11719.830010
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -3879.240078
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
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 = -125.128508
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 690.6430510379427
STD_LMP = 41.704056803336975
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.94550800
PBE_energy_eV_per_atom = -3.66081019
N_solid_PBE = 11
SEM_lammps_solid_PBE = 2.57864288e-03 eV/atom
SEM_PBE_solid = 2.89598438e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.91132189
PBE_energy_eV_per_atom = -3.62682631
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 3.14054697e-03 eV/atom
SEM_PBE_liquid = 3.64219959e-03 eV/atom
DH_LMP_raw_PBE = 0.03418611 eV/atom
DH_LMP_PBE = 0.00324445 eV/atom
DH_PBE = 0.00304222 eV/atom
STD_DH_LMP_PBE = 4.06354948e-03 eV/atom
STD_DH_PBE = 4.65320786e-03 eV/atom
COV_DH_PBE_LMP = 1.85709395e-05 (eV/atom)^2
Cp_solid_PBE = 3.07509318e-04 eV/atom/K
Cp_liquid_PBE = 2.59754394e-04 eV/atom/K
Cp_avg_PBE = 2.83631856e-04 eV/atom/K
DeltaT_PBE = 109.09 K
DH_raw_PBE = 0.03398388 eV/atom
MT_PBE = 647.59507591 K
STD_PBE = 249.82972677 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 16
MT_LMP = 690.6430510379427
STD_LMP = 41.704056803336975
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -3.94550800
R2SCAN_energy_eV_per_atom = -16.97091203
N_solid_R2SCAN = 11
SEM_lammps_solid_R2SCAN = 2.57864288e-03 eV/atom
SEM_R2SCAN_solid = 3.43735437e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -3.91132189
R2SCAN_energy_eV_per_atom = -16.93114947
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 3.14054697e-03 eV/atom
SEM_R2SCAN_liquid = 4.25156903e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.03418611 eV/atom
DH_LMP_R2SCAN = 0.00324445 eV/atom
DH_R2SCAN = 0.00882091 eV/atom
STD_DH_LMP_R2SCAN = 4.06354948e-03 eV/atom
STD_DH_R2SCAN = 5.46728857e-03 eV/atom
COV_DH_R2SCAN_LMP = 2.06578837e-05 (eV/atom)^2
Cp_solid_R2SCAN = 3.07509318e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.59754394e-04 eV/atom/K
Cp_avg_R2SCAN = 2.83631856e-04 eV/atom/K
DeltaT_R2SCAN = 109.09 K
DH_raw_R2SCAN = 0.03976257 eV/atom
MT_R2SCAN = 1877.69743738 K
STD_R2SCAN = 1344.64867768 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 446.810847
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 = -2680.451750
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 1 | 3 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 620.72 K
Uncertainty = 190.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 620.05982198133279 189.87967989859115
500 1 0 1
625 1 0 1
750 1 3 4
875 1 3 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -4902.060910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -2421.034519
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -2010.613228
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 629.65 K
Uncertainty = 176.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 630.89485881541532 174.94665082584660
500 1 0 1
625 3 1 4
750 1 3 4
875 1 3 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
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 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -978.643451
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -1997.261972
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = -2094.377756
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 701.89 K
Uncertainty = 61.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 701.54820261656243 61.024958426648702
500 4 0 4
625 3 1 4
750 1 3 4
875 1 3 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 701.54820261656243 61.024958426648702
possibilities:
current fit
1 701.99385711393370 61.189166916587020
possibilities:
500.00000000000000 8 0 8
1 710.60615394301192 52.604603470325749
625.00000000000000 6 2 8
1 706.70579769207757 54.21591211642280707
625.00000000000000 5 3 8
1 679.08172480530357 58.389139854275221
750.00000000000000 2 6 8
1 688.25293552862661 52.420857706420485
750.00000000000000 4 4 8
1 741.50176723171148 63.148733432180343
875.00000000000000 2 6 8
1 705.04274572293821 60.481392747240733
875.00000000000000 1 7 8
1 687.35868862613154 49.400625375213593
1000.0000000000000 0 8 8
1 693.99857224985351 51.384307538525285
1000.0000000000000 1 7 8
1 710.58492427040812 69.278308885099932
1500.0000000000000 0 2 2
1 700.78581072731436 58.867762311190859
1500.0000000000000 0 2 2
1 701.11019524443554 58.931003849938655
2000.0000000000000 0 2 2
1 701.25434507396619 59.572164384792103
562.50000000000000 3 1 4
1 691.83943864574405 60.241264982292378
687.50000000000000 2 2 4
1 697.08405003185760 53.977502741894483
812.50000000000000 1 3 4
1 699.09559114853187 56.161772610686647
937.50000000000000 0 4 4
1 691.28424033208194 50.801569419100510
1250.0000000000000 0 4 4
1 698.15697681665301 54.233543687655590
1750.0000000000000 0 4 4
1 700.13464810537801 56.102726712702847
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 8 MD duplicate(s) at 875.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
875, 875, 8
Adaptive temp step = 100
875
Start running job (temp, id) 875 1400 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.025000000000000Pressure = 212.363465
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1500 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -99.681486
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1600 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1063.839848
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1700 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 624.073675
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 1 | 3 | 4
875 | 1 | 7 | 8
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 687.26 K
Uncertainty = 49.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 687.04744140752791 49.602820308845878
500 4 0 4
625 3 1 4
750 1 3 4
875 1 7 8
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 687.04744140752791 49.602820308845878
possibilities:
current fit
1 687.13806530316424 49.357794489464148
possibilities:
500.00000000000000 8 0 8
1 695.65823487337263 43.410702452625792
625.00000000000000 6 2 8
1 690.64915434894192 41.619519160278429
625.00000000000000 5 3 8
1 665.56800408545371 45.118964895117401
750.00000000000000 2 6 8
1 681.18667487593507 45.241041462035973
750.00000000000000 3 5 8
1 700.86039258229789 46.307062343028569
875.00000000000000 2 14 16
1 686.39129763924973 47.915222021074506
875.00000000000000 2 14 16
1 685.89298212931874 48.151360917360414
1000.0000000000000 0 8 8
1 685.40049319650723 46.240613312013856
1000.0000000000000 0 8 8
1 685.32758556537237 46.324611145556467
1500.0000000000000 0 2 2
1 687.18868827824565 49.144832599081020
1500.0000000000000 0 2 2
1 687.47135218430753 48.943219159391603
2000.0000000000000 0 2 2
1 687.43440644837142 49.266040358968922
562.50000000000000 3 1 4
1 673.44054846455651 46.187148674208785
687.50000000000000 2 2 4
1 686.16509073961822 43.191408926692930
812.50000000000000 1 3 4
1 689.93526602684381 48.135015129102534
937.50000000000000 0 4 4
1 683.93931976196086 45.689628323794437
1250.0000000000000 0 4 4
1 687.22921073640975 47.561361284732769
1750.0000000000000 0 4 4
1 687.59718762294722 48.197600807424053
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.00000000000 K
next job: 8 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
625, 625, 8
Adaptive temp step = 100
625
Start running job (temp, id) 625 1400 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -1294.565234
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1500 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -300.122829
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1600 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -5061.726570
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 3251.835230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1700 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 4741.687988
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 6 | 2 | 8
750 | 1 | 3 | 4
875 | 1 | 7 | 8
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 690.90 K
Uncertainty = 41.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 690.53135467696507 41.618783969547792
500 4 0 4
625 6 2 8
750 1 3 4
875 1 7 8
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 690.53135467696507 41.618783969547792
possibilities:
current fit
1 690.73794406059517 41.564273385181266
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 -3.827173 0.128102 996.700350 20.164768 148.470748 0.00000436 up 8.880e-06 P1 (1)
1000/2 -3.798892 0.127148 989.281235 20.381161 2173.091687 0.00000507 up 4.770e-05 P1 (1)
1000/3 -3.796384 0.126421 983.624718 20.359973 1297.502592 0.00000835 up 2.960e-05 P1 (1)
1000/4 -3.800711 0.128407 999.074103 20.468735 -3222.802207 0.00000279 up 3.940e-05 P1 (1)
1500/1 -3.710479 0.190966 1485.822165 21.661148 -88.253600 0.00000277 up 6.660e-05 P1 (1)
2000/1 -3.633433 0.257164 2000.872955 22.998260 -2921.610653 0.00000406 up 6.100e-05 P1 (1)
500/1 -3.960254 0.064689 503.316408 19.047603 -773.480050 -0.00000115 down 1.270e-06 P1 (1)
500/2 -3.967972 0.064682 503.257954 19.126425 -2846.325451 -0.00000097 down 5.190e-07 P1 (1)
500/3 -3.963120 0.064238 499.804474 19.087407 -554.963658 -0.00000090 down 5.590e-07 P1 (1)
500/4 -3.966423 0.064878 504.784354 19.123286 -1859.630021 -0.00000029 down 3.800e-07 P1 (1)
625/1 -3.939989 0.080322 624.945667 19.282388 -2826.678233 -0.00000188 down 2.460e-06 P1 (1)
625/2 -3.930099 0.079124 615.626990 19.351264 -1441.719903 -0.00000059 down 1.380e-06 P1 (1)
625/3 -3.929443 0.080881 629.301703 19.332655 -588.479690 -0.00000121 down 8.510e-06 P1 (1)
625/4 -3.944770 0.080492 626.271452 19.295734 -3540.366650 -0.00000070 down 5.430e-07 P1 (1)
625/5 -3.944139 0.079941 621.982234 19.271895 -2448.825387 -0.00000168 down 2.450e-07 P1 (1)
625/6 -3.934326 0.080414 625.662889 19.189513 1855.137854 -0.00000114 down 2.850e-06 P1 (1)
625/7 -3.944231 0.080901 629.455512 19.111048 2960.721136 -0.00000211 down 1.670e-07 P1 (1)
625/8 -3.930518 0.080288 624.684745 19.205285 1565.033842 -0.00000178 down 4.690e-06 P1 (1)
750/1 -3.892985 0.094837 737.882517 19.561549 1096.037432 0.00000075 up 2.890e-06 P1 (1)
750/2 -3.909059 0.096171 748.264326 19.450689 1266.159261 -0.00000191 down 7.170e-06 P1 (1)
750/3 -3.902352 0.095521 743.207199 19.491974 2542.544731 0.00000014 up 4.020e-06 P1 (1)
750/4 -3.893854 0.095896 746.123560 19.636387 368.935315 0.00000032 up 8.040e-06 P1 (1)
875/1 -3.861038 0.111366 866.489178 19.846193 881.626304 0.00000011 up 2.070e-05 P1 (1)
875/2 -3.860226 0.112605 876.130304 19.870641 -1722.762840 0.00000196 up 1.110e-05 P1 (1)
875/3 -3.875491 0.113399 882.308218 19.702173 609.218978 -0.00000077 down 1.600e-06 P1 (1)
875/4 -3.879240 0.113706 884.698448 19.741255 -1878.816579 -0.00000097 down 3.620e-06 P1 (1)
875/5 -3.865081 0.112563 875.801191 19.912963 -2227.036144 0.00000005 up 7.730e-06 P1 (1)
875/6 -3.866917 0.111726 869.288636 19.809131 -130.096460 0.00000050 up 1.080e-05 P1 (1)
875/7 -3.865332 0.112549 875.692008 19.862012 -1255.383435 0.00000131 up 3.650e-06 P1 (1)
875/8 -3.876088 0.112314 873.866771 19.773763 -251.826990 -0.00000052 down 4.240e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 6 | 2 | 8
750 | 1 | 3 | 4
875 | 1 | 7 | 8
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 690.64 K
Uncertainty = 41.70 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f3fd1f67-f7cd-4d8d-b78e-c4033e556df7/Cu12Sn10/Dir_lammps/cost_table.out
Collected 72 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 30
Total log files (incl. subruns) = 72
Total wall time = 2:52:59
Total seconds = 10379
Total GPU hours = 2.88
====================================
Cu12 Sn10 1.0 6.5281533500000002 -0.0197508300000000 0.8484294200000000 2.4664978299999998 6.0443003500000003 0.8484294200000000 -0.0208548500000000 -0.0139675400000000 9.8369379899999991 Cu Sn 12 10 direct 0.5754069200000000 0.6282198300000000 0.7955482100000000 Cu 0.3717801700000000 0.4245930800000000 0.7044517900000000 Cu 0.4245930800000000 0.3717801700000000 0.2044517900000000 Cu 0.6282198300000000 0.5754069200000000 0.2955482100000000 Cu 0.8111115700000000 0.8006546200000000 0.3908543300000000 Cu 0.1993453800000000 0.1888884300000000 0.1091456700000000 Cu 0.1888884300000000 0.1993453800000000 0.6091456700000000 Cu 0.8006546200000000 0.8111115700000000 0.8908543300000000 Cu 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Cu 0.0000000000000000 0.0000000000000000 0.5000000000000000 Cu 0.1618152700000000 0.8381847300000000 0.7500000000000000 Cu 0.8381847300000000 0.1618152700000000 0.2500000000000000 Cu 0.5548320600000000 0.2289651600000000 0.4710385600000000 Sn 0.7710348400000000 0.4451679400000000 0.0289614400000000 Sn 0.4451679400000000 0.7710348400000000 0.5289614400000000 Sn 0.2289651600000000 0.5548320600000000 0.9710385600000000 Sn 0.9419479100000000 0.6304045100000000 0.6428250700000000 Sn 0.3695954900000000 0.0580520900000000 0.8571749300000000 Sn 0.0580520900000000 0.3695954900000000 0.3571749300000000 Sn 0.6304045100000000 0.9419479100000000 0.1428250700000000 Sn 0.8008092300000000 0.1991907700000000 0.7500000000000000 Sn 0.1991907700000000 0.8008092300000000 0.2500000000000000 Sn
No output files have been received yet.