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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-10.495381739999999 0.0000000000000000 7.2231098399999993
-5.2528474200000002 11.077628239999999 -9.1291782499999989
-5.2528494400000003 -11.077628239999999 -9.1291782700000006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.741 15.286 15.286 92.890 93.182 93.182
In UNIT-cell, number of atoms: 2 12 total: 14
Inverse Matrix is:
-6.8252419451393195E-002 -2.7001045904824165E-002 -2.7001045904824165E-002
6.1874458803932504E-009 4.5136018002296607E-002 -4.5136013007835957E-002
3.9271838510353749E-002 -3.9233279076148354E-002 -3.9233279076148354E-002
In SUPER-cell, number of atoms: 32 192 total: 224
POSCAR_STRCT atoms = 224
Accepted radius = 14 with 224 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps
['Ca', 'N']
elements: ['Ca', 'N']
counts: [32, 192]
solid atom IDs: 1:224
liquid atom IDs: 225:448
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 = 31382.750600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 17278.066110
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7614.293720
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 1292.708040
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 27174.398500
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 17599.460330
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 10569.982564
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 7556.718800
New scale = 1.07
==============================
Iteration 5
Current scale = 1.07
Pressure = 6114.057390
New scale = 1.08
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 10524.307300
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 15739.421340
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 7376.942730
New scale = 1.11
==============================
Iteration 4
Current scale = 1.11
Pressure = 6053.187610
New scale = 1.12
==============================
Iteration 5
Current scale = 1.12
Pressure = -225.384150
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 9445.383600
New scale = 1.1300000000000001
==============================
Iteration 2
Current scale = 1.1300000000000001
Pressure = -5082.050850
Step reduced to 0.005
New scale = 1.1250000000000002
==============================
Iteration 3
Current scale = 1.1250000000000002
Pressure = -2791.892850
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/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 = 8243.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8269.1020698348493
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 14178.395630
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 10306.236220
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 6136.456460
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 2395.699530
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/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 = 8241.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8258.4114448420005
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2642.003550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/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 = 3301.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3304.6171961753039
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2353.744410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2481.641950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1235.163440
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 6209.085763
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 2283.208910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = -1081.450324
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 623.993440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 843.76 K
Uncertainty = 2309.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 843.76127199999996 2306.2609116461358
500 1 0 1
750 3 1 4
875 2 2 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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 79.869600
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 826.5440009354074
STD_LMP = 45.130794225728444
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.44949022
PBE_energy_eV_per_atom = -7.41958644
N_solid_PBE = 5
SEM_lammps_solid_PBE = 2.90792586e-03 eV/atom
SEM_PBE_solid = 1.03531988e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.43346747
PBE_energy_eV_per_atom = -7.38862886
N_liquid_PBE = 11
SEM_lammps_liquid_PBE = 1.61294657e-03 eV/atom
SEM_PBE_liquid = 3.20436016e-03 eV/atom
DH_LMP_raw_PBE = 0.01602275 eV/atom
DH_LMP_PBE = -0.00432986 eV/atom
DH_PBE = 0.01060496 eV/atom
STD_DH_LMP_PBE = 3.32530141e-03 eV/atom
STD_DH_PBE = 3.36746363e-03 eV/atom
COV_DH_PBE_LMP = 1.45033549e-06 (eV/atom)^2
Cp_solid_PBE = 1.53243155e-04 eV/atom/K
Cp_liquid_PBE = 1.10143638e-04 eV/atom/K
Cp_avg_PBE = 1.31693397e-04 eV/atom/K
DeltaT_PBE = 154.55 K
DH_raw_PBE = 0.03095758 eV/atom
MT_PBE = -2024.42139902 K
STD_PBE = 1761.12239142 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 16
MT_LMP = 826.5440009354074
STD_LMP = 45.130794225728444
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.44949022
R2SCAN_energy_eV_per_atom = -8.84921162
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 2.90792586e-03 eV/atom
SEM_R2SCAN_solid = 1.56864265e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.43346747
R2SCAN_energy_eV_per_atom = -8.81279847
N_liquid_R2SCAN = 11
SEM_lammps_liquid_R2SCAN = 1.61294657e-03 eV/atom
SEM_R2SCAN_liquid = 3.97789644e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.01602275 eV/atom
DH_LMP_R2SCAN = -0.00432986 eV/atom
DH_R2SCAN = 0.01606053 eV/atom
STD_DH_LMP_R2SCAN = 3.32530141e-03 eV/atom
STD_DH_R2SCAN = 4.27601449e-03 eV/atom
COV_DH_R2SCAN_LMP = 1.11368278e-07 (eV/atom)^2
Cp_solid_R2SCAN = 1.53243155e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.10143638e-04 eV/atom/K
Cp_avg_R2SCAN = 1.31693397e-04 eV/atom/K
DeltaT_R2SCAN = 154.55 K
DH_raw_R2SCAN = 0.03641315 eV/atom
MT_R2SCAN = -3065.85547629 K
STD_R2SCAN = 2503.66447178 K
=== DFT corrections end ===
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: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 586.529250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 884.332593
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 89.071126
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 864.35 K
Uncertainty = 184.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 864.62804319139434 183.86422684626211
500 1 0 1
625 1 0 1
750 3 1 4
875 2 2 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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -2118.080790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -5029.760357
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = -1340.496300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = -2280.007350
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/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 850.08 K
Uncertainty = 73.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 849.89432063653146 72.776875933294292
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 849.89432063653146 72.776875933294292
possibilities:
current fit
1 849.81303806998210 72.735678855580858
possibilities:
500.00000000000000 2 0 2
1 849.65679582440123 70.523420551263371
625.00000000000000 8 0 8
1 851.43262898874389 59.677093174111242
625.00000000000000 7 1 8
1 879.73827107218835 189.67762246280131
750.00000000000000 6 2 8
1 851.23079231838528 73.200225252385565
750.00000000000000 6 2 8
1 851.23391216505513 72.506545064184479
875.00000000000000 4 4 8
1 860.15890147503137 68.303982918991210
875.00000000000000 3 5 8
1 829.01629607509494 51.261393178582239
1000.0000000000000 0 8 8
1 826.39397681936475 45.636889562377299
1000.0000000000000 2 6 8
1 918.85096856471819 160.79767378989854
1500.0000000000000 0 2 2
1 845.53550599896562 64.107837557604469
1500.0000000000000 0 2 2
1 845.54372158064916 63.847499466353405
2000.0000000000000 0 2 2
1 846.42575856659789 65.815039604073945
562.50000000000000 4 0 4
1 849.29827408600624 62.555793718402725
687.50000000000000 3 1 4
1 848.92404752321659 95.745342230286241
812.50000000000000 2 2 4
1 840.00758639374908 64.138652451611378
937.50000000000000 1 3 4
1 842.61490372779701 56.123975060070471
1250.0000000000000 0 4 4
1 836.74823568446891 51.733982317495546
1750.0000000000000 0 4 4
1 841.16833389600231 56.735337131218188
=== 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: 2 MD duplicate(s) at 1500.0000000000000 K
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
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = -4328.893880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/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
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 845.26 K
Uncertainty = 63.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 845.29664801733566 63.829201462579647
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 845.29664801733566 63.829201462579647
possibilities:
current fit
1 845.56833526502487 63.811710756076216
possibilities:
500.00000000000000 2 0 2
1 845.46417201341092 62.506889670525460
625.00000000000000 8 0 8
1 848.48759439686535 55.398554380021878
625.00000000000000 7 1 8
1 841.38964201388626 102.35528763288812
750.00000000000000 6 2 8
1 845.57703214205014 62.160514808701613
750.00000000000000 6 2 8
1 844.91424126904667 61.549925079428753
875.00000000000000 4 4 8
1 855.45186667561052 58.422125883823213
875.00000000000000 3 5 8
1 827.71158020447751 48.484813542008304
1000.0000000000000 0 8 8
1 826.24173434350030 45.162007366685550
1000.0000000000000 2 6 8
1 890.67476640797759 94.807227659958670
1500.0000000000000 0 4 4
1 841.18014423424438 56.817733450088127
1500.0000000000000 0 4 4
1 841.13843687519920 56.797406141798838
2000.0000000000000 0 2 2
1 844.13490713290537 60.829931412004115
562.50000000000000 4 0 4
1 846.79627815779850 58.193164832037972
687.50000000000000 3 1 4
1 838.14824173860313 74.623038375909459
812.50000000000000 2 2 4
1 836.05079440867598 55.916927367874990
937.50000000000000 1 3 4
1 841.15327026212572 53.190294917175137
1250.0000000000000 0 4 4
1 836.62545879532377 50.604730521656805
1750.0000000000000 0 4 4
1 840.48139033680263 55.224569652556369
=== 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: 8 MD duplicate(s) at 1000.0000000000000 K
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
1000, 1000, 8
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1400 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 895.684390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1500 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3898.461124
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1600 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1533.664780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1700 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 7679.642770
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 207.253210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 0 | 8 | 8
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 826.34 K
Uncertainty = 45.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 826.19623538494648 45.159250354817502
500 1 0 1
625 4 0 4
750 3 1 4
875 2 2 4
1000 0 8 8
1500 0 2 2
2000 0 1 1
current fit
1 826.19623538494648 45.159250354817502
possibilities:
current fit
1 826.48795885204834 45.022897536353611
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 -7.435242 0.129626 1005.076384 18.726324 4576.187694 -0.00000139 down 7.210e-06 P1 (1)
1000/2 -7.421148 0.129356 1002.984137 18.369419 7405.033350 0.00000047 up 1.180e-05 P1 (1)
1000/3 -7.430019 0.128533 996.602196 18.763166 7515.226947 0.00000124 up 1.290e-05 P1 (1)
1000/4 -7.423431 0.128337 995.076542 18.774478 5996.883458 0.00000089 up 5.100e-06 P1 (1)
1000/5 -7.426575 0.128525 996.539907 18.696360 3841.477097 0.00000049 up 9.540e-06 P1 (1)
1000/6 -7.427507 0.128175 993.819517 18.882496 4584.652029 -0.00000000 down 1.410e-05 P1 (1)
1000/7 -7.431020 0.127638 989.660497 18.877297 6955.425851 -0.00000045 down 1.140e-05 P1 (1)
1000/8 -7.431399 0.127958 992.144485 19.103424 4276.117211 0.00000054 up 8.970e-06 P1 (1)
1500/1 -7.354369 0.191792 1487.088775 20.988641 9598.477030 -0.00000080 down 5.790e-05 P1 (1)
1500/2 -7.354348 0.191908 1487.986075 20.814700 11963.231754 0.00000101 up 6.420e-05 P1 (1)
2000/1 -7.298878 0.254935 1976.676590 21.424358 16682.416810 -0.00000136 down 1.500e-04 P1 (1)
500/1 -7.500436 0.064706 501.707000 14.910371 1081.092422 -0.00000024 down 1.780e-07 P1 (1)
625/1 -7.476053 0.080776 626.311320 16.610903 151.923143 -0.00000030 down 3.420e-07 P1 (1)
625/2 -7.475938 0.080598 624.930116 16.636394 1454.047427 0.00000030 up 9.050e-07 P1 (1)
625/3 -7.478592 0.080912 627.363855 16.165213 3951.409718 -0.00000029 down 7.280e-07 P1 (1)
625/4 -7.477077 0.080842 626.816994 16.453510 553.524658 -0.00000015 down 1.090e-06 P1 (1)
750/1 -7.451556 0.095923 743.752465 17.236183 2717.017410 0.00000076 up 1.630e-06 P1 (1)
750/2 -7.462856 0.097121 753.041552 17.597117 1244.205318 -0.00000025 down 1.540e-06 P1 (1)
750/3 -7.460740 0.096362 747.157866 17.340489 2991.060440 -0.00000015 down 4.020e-07 P1 (1)
750/4 -7.454385 0.096921 751.488192 17.322502 4445.895076 0.00000015 up 3.650e-06 P1 (1)
875/1 -7.442846 0.111579 865.145547 17.485604 2753.372046 0.00000055 up 3.620e-06 P1 (1)
875/2 -7.433909 0.112752 874.235864 17.620735 5273.282425 0.00000030 up 2.880e-06 P1 (1)
875/3 -7.439195 0.112414 871.619209 17.776685 5006.265073 0.00000082 up 8.280e-06 P1 (1)
875/4 -7.445740 0.113129 877.165086 18.030902 6568.348573 -0.00000014 down 2.990e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 2 | 2 | 4
1000 | 0 | 8 | 8
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 826.54 K
Uncertainty = 45.13 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0b944e79-7447-4159-833d-7c818d606b30/Ca2N12/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 67
Total wall time = 3:24:27
Total seconds = 12267
Total GPU hours = 3.41
====================================
Ca2 N12 1.0 5.2502696499999999 0.0000000000000000 2.7588116700000000 2.6251353300000000 5.5388141199999996 1.3794058400000000 0.0025787800000000 0.0000000000000000 6.3703665899999997 Ca N 2 12 direct 0.6250000000000000 0.7500000000000000 0.7500000000000000 Ca 0.3750000000000000 0.2500000000000000 0.2500000000000000 Ca 0.8344718800000001 0.3869959800000000 0.4969569200000000 N 0.2184267800000000 0.1130040200000000 0.0030430800000000 N 0.0004005400000000 0.2500000000000000 0.9991979200000000 N 0.7495994600000000 0.2500000000000000 0.5008020800000000 N 0.9995994600000000 0.7500000000000000 0.0008020800000000 N 0.2504005400000000 0.7500000000000000 0.4991979200000000 N 0.3314288100000000 0.8869959800000000 0.5030430800000000 N 0.2214698600000000 0.6130040200000000 0.9969569200000000 N 0.7815732200000000 0.8869959800000000 0.9969569200000000 N 0.1655281200000000 0.6130040200000000 0.5030430800000000 N 0.6685711900000000 0.1130040200000000 0.4969569200000000 N 0.7785301400000000 0.3869959800000000 0.0030430800000000 N
No output files have been received yet.