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:
0.0000000000000000 0.0000000000000000 14.083481920000001
12.251048880000001 5.3048590600000001 0.0000000000000000
-4.5941433299999996 13.262147649999999 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.083 13.350 14.035 85.693 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 7.0978838294481150E-002 -2.8391535317792461E-002
-0.0000000000000000 2.4587794158794418E-002 6.5567451090118467E-002
7.1005168017427331E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 92 184 total: 276
POSCAR_STRCT atoms = 276
Accepted radius = 14 with 276 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps
['Mg', 'B']
elements: ['Mg', 'B']
counts: [92, 184]
solid atom IDs: 1:276
liquid atom IDs: 277:552
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 = 12799.149690
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -25835.963100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6954.994250
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 12737.950560
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 2818.431208
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 81771.641700
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = 42593.888800
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 14084.179590
New scale = 1.0325000000000002
==============================
Iteration 4
Current scale = 1.0325000000000002
Pressure = -24985.878900
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = -27474.766400
New scale = 1.0225000000000004
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 64307.648500
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 30420.062510
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 5653.955740
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = -16100.353210
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = -5389.293460
New scale = 1.0425000000000006
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 31572.468500
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = 7824.225822
New scale = 1.0625000000000007
==============================
Iteration 3
Current scale = 1.0625000000000007
Pressure = -11896.784050
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 4
Current scale = 1.0575000000000008
Pressure = -2024.875910
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7258.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7243.1149052249702
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = -17429.384750
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -4396.628103
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7261.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7271.1136601973794
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 9752.971330
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -7798.716094
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -976.585606
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 0 | 1 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1538.83 K
Uncertainty = 7296.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1538.8273520000000 7259.4160641874287
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 7268.779190
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -11291.387836
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -4550.472857
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -6432.615730
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = 7654.584570
Step reduced to 0.0025
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = 47.173007
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 2702.224580
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 5812.588231
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1357.362804460998
STD_LMP = 64.065373109363
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -4.78432899
PBE_energy_eV_per_atom = -4.75412610
N_solid_PBE = 5
SEM_lammps_solid_PBE = 3.66927290e-03 eV/atom
SEM_PBE_solid = 4.31657594e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -4.75437186
PBE_energy_eV_per_atom = -4.72764935
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 2.57722179e-03 eV/atom
SEM_PBE_liquid = 3.42287111e-03 eV/atom
DH_LMP_raw_PBE = 0.02995713 eV/atom
DH_LMP_PBE = -0.00274432 eV/atom
DH_PBE = -0.00622470 eV/atom
STD_DH_LMP_PBE = 4.48393083e-03 eV/atom
STD_DH_PBE = 5.50898126e-03 eV/atom
COV_DH_PBE_LMP = 2.34814519e-05 (eV/atom)^2
Cp_solid_PBE = 3.27014493e-04 eV/atom/K
Cp_liquid_PBE = 3.27014493e-04 eV/atom/K
Cp_avg_PBE = 3.27014493e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.02647675 eV/atom
MT_PBE = 3078.78054213 K
STD_PBE = 2586.77106822 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1357.362804460998
STD_LMP = 64.065373109363
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -4.78432899
R2SCAN_energy_eV_per_atom = -6.09556889
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 3.66927290e-03 eV/atom
SEM_R2SCAN_solid = 5.00850412e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -4.75437186
R2SCAN_energy_eV_per_atom = -6.06752715
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 2.57722179e-03 eV/atom
SEM_R2SCAN_liquid = 3.23188551e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.02995713 eV/atom
DH_LMP_R2SCAN = -0.00274432 eV/atom
DH_R2SCAN = -0.00465971 eV/atom
STD_DH_LMP_R2SCAN = 4.48393083e-03 eV/atom
STD_DH_R2SCAN = 5.96072122e-03 eV/atom
COV_DH_R2SCAN_LMP = 2.44568378e-05 (eV/atom)^2
Cp_solid_R2SCAN = 3.27014493e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.27014493e-04 eV/atom/K
Cp_avg_R2SCAN = 3.27014493e-04 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.02804174 eV/atom
MT_R2SCAN = 2304.72608688 K
STD_R2SCAN = 1602.00211930 K
=== DFT corrections end ===
Pressure = -19068.618380
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -9502.200240
New scale = 1.047500000000001
==============================
Iteration 4
Current scale = 1.047500000000001
Pressure = -69.764610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 5132.665110
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = -17656.799320
Step reduced to 0.005
New scale = 1.052500000000001
==============================
Iteration 3
Current scale = 1.052500000000001
Pressure = -9308.140684
New scale = 1.0475000000000012
==============================
Iteration 4
Current scale = 1.0475000000000012
Pressure = 885.236489
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0475000000000012
==============================
Iteration 1
Current scale = 1.0475000000000012
Pressure = 3793.426630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/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
1000 | 1 | 0 | 1
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1244.43 K
Uncertainty = 275.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1244.5845594569616 274.04247176556584
500 1 0 1
1000 1 0 1
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 43469.604600
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 16533.581740
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -2326.846959
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1363.55 K
Uncertainty = 171.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1364.1877122749895 170.36035729596932
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -5080.328412
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 2
Current scale = 1.040000000000001
Pressure = 4462.782410
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 0 | 1 | 1
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1243.36 K
Uncertainty = 219.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1242.3834414039657 220.89406815916178
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -8882.003771
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 2339.560650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 6355.336880
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -17572.450970
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -6817.557826
New scale = 1.0375000000000008
==============================
Iteration 4
Current scale = 1.0375000000000008
Pressure = 8219.432150
Step reduced to 0.0025
New scale = 1.0400000000000007
==============================
Iteration 5
Current scale = 1.0400000000000007
Pressure = -4148.029449
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 2713.042870
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = 6940.985120
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = -19341.109920
Step reduced to 0.005
New scale = 1.045000000000001
==============================
Iteration 3
Current scale = 1.045000000000001
Pressure = -3427.648125
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = -4587.171112
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = -4034.909150
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1357.51 K
Uncertainty = 63.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1357.2251942068669 64.079296156987468
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 1 3 4
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
current fit
1 1357.2251942068669 64.079296156987468
possibilities:
current fit
1 1357.6098692461219 63.712711149598015
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 -4.913763 0.129621 1004.609970 10.181156 3646.832414 -0.00000123 down 3.530e-08 P1 (1)
1250/1 -4.793963 0.163272 1265.422610 10.770060 5757.752959 -0.00000439 down 2.080e-06 P1 (1)
1250/2 -4.786469 0.161565 1252.193435 10.833969 1587.935921 -0.00000248 down 1.980e-06 P1 (1)
1250/3 -4.796065 0.162676 1260.803190 10.786550 2776.834541 -0.00000411 down 1.070e-06 P1 (1)
1250/4 -4.775596 0.161798 1253.994065 10.921765 -11.703812 -0.00000220 down 1.810e-06 P1 (1)
1375/1 -4.759036 0.176962 1371.521865 11.004759 -1800.682479 -0.00000144 down 3.590e-06 P1 (1)
1375/2 -4.759602 0.176881 1370.890885 10.883346 4554.088875 -0.00000312 down 3.090e-06 P1 (1)
1375/3 -4.753394 0.178342 1382.214385 10.985115 1130.022354 -0.00000269 down 4.840e-06 P1 (1)
1375/4 -4.753655 0.178088 1380.252945 10.926363 1831.468049 -0.00000259 down 1.900e-06 P1 (1)
1500/1 -4.731886 0.194498 1507.433105 11.093383 -2410.480632 -0.00000107 down 2.590e-06 P1 (1)
1500/2 -4.730852 0.193801 1502.034270 11.061632 2869.821977 -0.00000329 down 5.940e-06 P1 (1)
1500/3 -4.727380 0.193877 1502.622225 11.112829 -3227.904867 -0.00000118 down 3.070e-06 P1 (1)
1500/4 -4.728962 0.193631 1500.710840 11.082935 2220.172522 -0.00000207 down 1.150e-05 P1 (1)
1625/1 -4.704247 0.209560 1624.166445 11.177939 3341.455275 -0.00000218 down 6.920e-06 P1 (1)
1625/2 -4.703410 0.208158 1613.303865 11.185771 -2131.309698 -0.00000032 down 8.110e-06 P1 (1)
1625/3 -4.709644 0.209761 1625.729335 11.159697 -2319.109756 -0.00000157 down 3.770e-06 P1 (1)
1625/4 -4.703409 0.208669 1617.266785 11.189913 -1571.755979 -0.00000306 down 9.020e-06 P1 (1)
1750/1 -4.674805 0.226312 1754.003180 11.281649 808.443338 -0.00000181 down 1.340e-05 P1 (1)
2000/1 -4.579607 0.256720 1989.679760 11.863412 3829.237232 0.00000302 up 2.930e-05 P1 (1)
500/1 -5.030075 0.064734 501.709519 9.812032 -507.071708 0.00000000 up 9.780e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 1 | 3 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1357.36 K
Uncertainty = 64.07 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/cost_table.out
Collected 78 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 78
Total wall time = 5:20:47
Total seconds = 19247
Total GPU hours = 5.35
====================================
Mg1 B2 1.0 3.0627622200000002 -0.0000000000000000 0.0000000000000000 -1.5313811100000001 2.6524295300000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5208704800000001 Mg B 1 2 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Mg 0.6666670000000000 0.3333330000000000 0.5000000000000000 B 0.3333330000000000 0.6666670000000000 0.5000000000000000 B
No output files have been received yet.