Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| PBE |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| R2SCAN |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.
ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| — | — | — |
=======================================================================================================
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 -14.945825760000000
3.0599999991665072E-006 15.103977960000002 0.0000000000000000
14.533809600000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.946 15.104 14.534 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 4 total: 6
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 6.8805084662730123E-002
0.0000000000000000 6.6207723730020582E-002 -1.3939609788109465E-008
-6.6908313803331801E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 120 240 total: 360
POSCAR_STRCT atoms = 360
Accepted radius = 14 with 360 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps
['Re', 'B']
elements: ['Re', 'B']
counts: [120, 240]
solid atom IDs: 1:360
liquid atom IDs: 361:720
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 = -7878.352310
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 32690.516400
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 12316.290920
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -7882.465320
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 2347.683595
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 35416.299800
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -52482.696200
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -9832.842170
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 36758.739900
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 12188.345220
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 81632.490800
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = 21655.965130
New scale = 1.02375
==============================
Iteration 3
Current scale = 1.02375
Pressure = -41606.381500
Step reduced to 0.005
New scale = 1.01875
==============================
Iteration 4
Current scale = 1.01875
Pressure = -17605.562670
New scale = 1.0137500000000002
==============================
Iteration 5
Current scale = 1.0137500000000002
Pressure = 18242.436200
Step reduced to 0.0025
New scale = 1.01625
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 44418.139530
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = -16025.946720
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = 16604.343500
Step reduced to 0.0025
New scale = 1.0237500000000002
==============================
Iteration 4
Current scale = 1.0237500000000002
Pressure = -3463.134530
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/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 = 7239.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7264.9008303025294
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: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = -13502.635829
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 2
Current scale = 1.0187500000000003
Pressure = 8713.196563
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = -5909.282910
Step reduced to 0.00125
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 5482.769270
Step reduced to 0.000625
New scale = 1.0206250000000003
==============================
Iteration 5
Current scale = 1.0206250000000003
Pressure = -2496.067081
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6955.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6959.4559770469104
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = -12709.238380
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 2
Current scale = 1.0187500000000003
Pressure = 20089.624800
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = 2556.048877
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6991.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6977.8869203651529
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0206250000000003
==============================
Iteration 1
Current scale = 1.0206250000000003
Pressure = 2734.815860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0206250000000003
==============================
Iteration 1
Current scale = 1.0206250000000003
Pressure = 3654.766864
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0206250000000003
==============================
Iteration 1
Current scale = 1.0206250000000003
Pressure = 6803.833480
New scale = 1.0306250000000003
==============================
Iteration 2
Current scale = 1.0306250000000003
Pressure = -52667.634300
Step reduced to 0.005
New scale = 1.0256250000000005
==============================
Iteration 3
Current scale = 1.0256250000000005
Pressure = -25940.560060
New scale = 1.0206250000000006
==============================
Iteration 4
Current scale = 1.0206250000000006
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1759.4473926324383
STD_LMP = 75.30296939177603
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 1759.4473926324383
STD_LMP = 75.30296939177603
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Pressure = 5198.935231
Step reduced to 0.0025
New scale = 1.0231250000000005
==============================
Iteration 5
Current scale = 1.0231250000000005
Pressure = -11338.628820
Step reduced to 0.00125
New scale = 1.0218750000000005
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 4111.050146
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 5372.427170
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -47150.774700
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = -17549.109400
New scale = 1.0212500000000004
==============================
Iteration 4
Current scale = 1.0212500000000004
Pressure = 7106.182790
Step reduced to 0.0025
New scale = 1.0237500000000004
==============================
Iteration 5
Current scale = 1.0237500000000004
Pressure = -6587.369840
Step reduced to 0.00125
New scale = 1.0225000000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 3282.287200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/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
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1757.70 K
Uncertainty = 135.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1757.5364496936593 136.21891828733425
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 3 1 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
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: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 13656.773430
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = -40756.220200
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = -14624.053540
New scale = 1.0162500000000003
==============================
Iteration 4
Current scale = 1.0162500000000003
Pressure = 13414.299050
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 5
Current scale = 1.0187500000000003
Pressure = -532.170470
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1769.10 K
Uncertainty = 63.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1769.2051682816300 63.072195642939732
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 3 1 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 2707.759840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = -301.545782
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 1846.317129
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1744.12 K
Uncertainty = 6696.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1744.1249639650000 6683.3644090588596
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 3 1 4
1875 0 4 4
2000 0 1 1
=== Find= 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
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
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: 1.01625
==============================
Iteration 1
Current scale = 1.Pressure = 5553.969132
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = -54112.780700
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = -32745.016460
New scale = 1.0162500000000003
==============================
Iteration 4
Current scale = 1.0162500000000003
Pressure = 3985.024206
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = 3632.192230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = 5490.614410
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = -52903.912800
Step reduced to 0.005
New scale = 1.0212500000000004
==============================
Iteration 3
Current scale = 1.0212500000000004
Pressure = -21483.669670
New scale = 1.0162500000000005
==============================
Iteration 4
Current scale = 1.0162500000000005
Pressure = 7984.118798
Step reduced to 0.0025
New scale = 1.0187500000000005
==============================
Iteration 5
Current scale = 1.0187500000000005
Pressure = -8399.283470
Step reduced to 0.00125
New scale = 1.0175000000000005
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1802.78 K
Uncertainty = 179.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1802.2768337806269 179.06567912713749
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 3 1 4
1875 0 4 4
2000 0 1 1
current fit
1 1802.2768337806269 179.06567912713749
possibilities:
current fit
1 1803.2390574257386 181.40305961974573
possibilities:
500.00000000000000 2 0 1 1801.0847789345271 175.45861911277058
1000.0000000000000 2 0 2
1 1790.2084070926528 145.37190351761501
1000.0000000000000 2 0 2
1 1790.3723667328629 146.35499490259980
1500.0000000000000 8 0 8
1 1769.0888595287906 74.265789332610936
1500.0000000000000 7 1 8
1 1716.3281253675518 4952.5115971518453
1625.0000000000000 6 2 8
1 1833.7882285153551 259.37447802892819
1625.0000000000000 7 1 8
1 1780.3152334404799 73.314626742319064
1750.0000000000000 6 2 8
1 1944.1218110973009 455.37333802358529
1750.0000000000000 3 5 8
1 1704.2392258508255 51.501969494134038
1875.0000000000000 0 8 8
1 1732.9859788408078 46.906403458890935
1875.0000000000000 3 5 8
1 1802.6677372920001 6154.8788256011057
2000.0000000000000 0 2 2
1 1759.5808794656327 75.396385169012149
750.00000000000000 4 0 4
1 1788.8286627582388 141.16470720331753
1250.0000000000000 4 0 4
1 1771.0869467622363 91.637737344049341
1562.5000000000000 3 1 4
1 1719.4315050335351 4115.5795994672371
1687.5000000000000 3 1 4
1 1809.0135145776951 167.52019135300739
1812.5000000000000 1 3 4
1 1749.4460274940216 62.974345584336035
1937.5000000000000 0 4 4
1 1739.9567244552993 49.016551532782152
=== 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
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 1711.145980
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1759.32 K
Uncertainty = 75.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1759.7012182490548 75.425471539123038
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 3 1 4
1875 0 4 4
2000 0 2 2
current fit
1 1759.7012182490548 75.425471539123038
possibilities:
current fit
1 1759.2929116664177 75.508652986144327
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 -8.893158 0.130665 1012.276542 9.408912 -5587.555890 0.00000039 up 3.000e-09 P6_3/mmc (194)
1500/1 -8.585137 0.193584 1499.715655 9.642082 11052.266345 -0.00000701 down 1.090e-06 P1 (1)
1500/2 -8.597945 0.195886 1517.548095 9.665463 6863.579580 -0.00000558 down 1.200e-06 P1 (1)
1500/3 -8.568497 0.193087 1495.860265 9.683130 5320.549523 -0.00000771 down 3.640e-07 P1 (1)
1500/4 -8.560663 0.192913 1494.515190 9.678126 8954.852675 -0.00000495 down 9.550e-07 P1 (1)
1625/1 -8.552292 0.210372 1629.775660 9.690499 8568.221233 -0.00000624 down 2.410e-06 P1 (1)
1625/2 -8.510823 0.211063 1635.124140 9.733673 7926.034440 -0.00000684 down 2.300e-06 P1 (1)
1625/3 -8.530904 0.210933 1634.118015 9.715410 9328.874667 -0.00000345 down 1.620e-06 P1 (1)
1625/4 -8.501672 0.210234 1628.704170 9.762597 5632.936730 -0.00000901 down 3.020e-06 P1 (1)
1750/1 -8.521903 0.224830 1741.776435 9.750209 6966.645434 -0.00000837 down 9.620e-07 P1 (1)
1750/2 -8.519014 0.227158 1759.813705 9.734789 12127.414480 -0.00000708 down 1.570e-06 P1 (1)
1750/3 -8.467968 0.225866 1749.806010 9.810814 5972.733055 -0.00000635 down 4.480e-06 P1 (1)
1750/4 -8.477968 0.226650 1755.879595 9.789792 5027.824128 -0.00001201 down 1.840e-06 P1 (1)
1875/1 -8.451016 0.241856 1873.683670 9.847449 4228.695085 -0.00000750 down 4.160e-06 P1 (1)
1875/2 -8.458124 0.242887 1881.668265 9.850085 2703.928474 -0.00001092 down 3.390e-06 P1 (1)
1875/3 -8.490208 0.243055 1882.971590 9.798289 11200.667435 -0.00001174 down 4.660e-06 P1 (1)
1875/4 -8.410091 0.244150 1891.457240 9.884304 7507.488279 -0.00000475 down 7.120e-06 P1 (1)
2000/1 -8.445648 0.263623 2042.315550 9.886237 839.818042 -0.00001017 down 4.650e-06 P1 (1)
2000/2 -8.427424 0.260325 2016.766150 9.880551 7040.308910 -0.00000863 down 7.870e-06 P1 (1)
500/1 -8.959432 0.064142 496.914041 9.299126 1384.109481 0.00000014 up 2.400e-09 P6_3/mmc (194)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1759.45 K
Uncertainty = 75.30 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/4d365e79-546a-4322-b899-01821546f213/Re2B4/Dir_lammps/cost_table.out
Collected 80 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 80
Total wall time = 7:06:39
Total seconds = 25599
Total GPU hours = 7.11
====================================
Re2 B4 1.0 2.9067619200000001 0.0000000000000000 0.0000000000000000 -1.4533804500000000 2.5173296600000001 0.0000000000000000 -0.0000000000000000 0.0000000000000000 7.4729128800000000 Re B 2 4 direct 0.6666670000000000 0.3333330000000000 0.7500000000000000 Re 0.3333330000000000 0.6666670000000000 0.2500000000000000 Re 0.6666670000000000 0.3333330000000000 0.4522036700000000 B 0.3333330000000000 0.6666670000000000 0.9522036699999999 B 0.6666670000000000 0.3333330000000000 0.0477963300000000 B 0.3333330000000000 0.6666670000000000 0.5477963300000001 B
No output files have been received yet.