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:
-4.5926571114000003 6.8889856671000000 -11.481642778500001
0.0000000000000000 -13.777971334200000 -4.5926571114000003
-13.777971334200000 -2.2963285557000002 6.8889856671000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.156 14.523 15.574 90.000 98.251 101.841
In UNIT-cell, number of atoms: 12 4 16 total: 32
Inverse Matrix is:
-3.4021699467210953E-002 -6.8043398934421887E-003 -6.1239059040979725E-002
2.0413019680326574E-002 -6.1239059040979725E-002 -6.8043398934421922E-003
-6.1239059040979711E-002 -3.4021699467210953E-002 2.0413019680326574E-002
In SUPER-cell, number of atoms: 96 32 128 total: 256
POSCAR_STRCT atoms = 256
Accepted radius = 14 with 256 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps
['Hf', 'Ta', 'C']
elements: ['Hf', 'Ta', 'C']
counts: [96, 32, 128]
solid atom IDs: 1:256
liquid atom IDs: 257:512
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 = -7591.740230
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23112.323600
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 7580.414070
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -7591.752040
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -52.406446
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 = 21326.272300
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -40936.595400
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -10190.252330
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 21326.076300
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 5407.806960
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 = 18399.470400
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -40544.595200
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -12956.800950
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 17972.367500
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 2635.210690
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 95059.854200
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = 41231.122800
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = -9103.256253
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = 10451.614890
Step reduced to 0.0025
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = 1391.692913
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6620.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.2714139370291
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 67704.876300
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = 28250.521400
New scale = 1.0437500000000002
==============================
Iteration 3
Current scale = 1.0437500000000002
Pressure = -6079.048310
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 4
Current scale = 1.0387500000000003
Pressure = 15515.216100
Step reduced to 0.0025
New scale = 1.0412500000000002
==============================
Iteration 5
Current scale = 1.0412500000000002
Pressure = -3054.280260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9734.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.1148323300185
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 31380.263300
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = 2121.947800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14288.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14288.126382904313
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 24036.432790
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = -23144.093530
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = 867.945150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13754.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13778.787915396280
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -10336.249605
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = 18586.101510
Step reduced to 0.0025
New scale = 1.0437500000000004
==============================
Iteration 3
Current scale = 1.0437500000000004
Pressure = 12061.108610
New scale = 1.0462500000000003
==============================
Iteration 4
Current scale = 1.0462500000000003
Pressure = -3934.919704
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -3034.032373
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 251.143969
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = -4255.412080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = -4463.654380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 3450.974139410234
STD_LMP = 147.37680260880362
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 = 3450.974139410234
STD_LMP = 147.37680260880362
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 = -2670.210540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 3 | 1 | 4
3600 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3601.40 K
Uncertainty = 13065.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3601.4048212000007 13041.285473673919
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 3 1 4
3600 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 8237.447470
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = -39490.068070
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = -18350.654863
New scale = 1.0412500000000005
==============================
Iteration 4
Current scale = 1.0412500000000005
Pressure = -6681.723700
New scale = 1.0362500000000006
==============================
Iteration 5
Current scale = 1.0362500000000006
Pressure = 15968.145450
Step reduced to 0.0025
New scale = 1.0387500000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = 14234.029380
New scale = 1.0487500000000005
==============================
Iteration 2
Current scale = 1.0487500000000005
Pressure = -25740.008422
Step reduced to 0.005
New scale = 1.0437500000000006
==============================
Iteration 3
Current scale = 1.0437500000000006
Pressure = -10400.317800
New scale = 1.0387500000000007
==============================
Iteration 4
Current scale = 1.0387500000000007
Pressure = 9088.924770
Step reduced to 0.0025
New scale = 1.0412500000000007
==============================
Iteration 5
Current scale = 1.0412500000000007
Pressure = -6249.086626
Step reduced to 0.00125
New scale = 1.0400000000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 1843.848920
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = 13244.676370
New scale = 1.0612500000000002
==============================
Iteration 2
Current scale = 1.0612500000000002
Pressure = -11074.314960
Step reduced to 0.005
New scale = 1.0562500000000004
==============================
Iteration 3
Current scale = 1.0562500000000004
Pressure = -4091.109558
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 2 | 2 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3521.77 K
Uncertainty = 13962.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3521.7727580359997 13964.490231049629
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 2 2 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = -574.276560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 523.341846
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = -5432.273706
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = 18311.357120
Step reduced to 0.0025
New scale = 1.0537500000000004
==============================
Iteration 3
Current scale = 1.0537500000000004
Pressure = 10059.869070
New scale = 1.0562500000000004
==============================
Iteration 4
Current scale = 1.0562500000000004
Pressure = -727.372790
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3479.17 K
Uncertainty = 601.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3479.1743687467524 598.10202380116357
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 2 2 4
4000 0 4 4
current fit
1 3479.1743687467524 598.10202380116357
possibilities:
current fit
1 3479.1743687467524 605.41966743934302
possibilities:
500.00000000000000 2 0 2
1 3479.1743687467524 606.04234767877404
1000.0000000000000 2 0 2
1 3478.4448552103677 576.77233136421376
1000.0000000000000 2 0 2
1 3478.4448552103677 571.21165205150317
1500.0000000000000 2 0 2
1 3476.2478815135000 510.29090470502587
1500.0000000000000 2 0 2
1 3476.2478815135000 513.47116922912301
2000.0000000000000 2 0 2
1 3610.4782003911059 451.26274468013730
2000.0000000000000 2 0 2
1 3610.4082709415920 452.54973845797889
2800.0000000000000 8 0 8
1 3550.8092478603785 232.32722660946541
2800.0000000000000 7 1 8
1 3401.3187979579470 11159.211774918133
3200.0000000000000 6 2 8
1 3453.1144758433602 666.61391767727946
3200.0000000000000 6 2 8
1 3453.1144758433602 661.92832983241703
3600.0000000000000 4 4 8
1 3516.8930026966000 537.54950209597280
3600.0000000000000 3 5 8
1 3467.1952346893727 193.89283854541415
4000.0000000000000 0 8 8
1 3450.8480445406299 148.79213760113345
750.00000000000000 4 0 4
1 3476.4566871259999 575.26202478387040
1250.0000000000000 4 0 4
1 3614.4442368014543 464.34698600881245
1750.0000000000000 4 0 4
1 3580.0405831693793 364.90735645276567
2400.0000000000000 4 0 4
1 3550.8709405057639 270.13628135670149
3000.0000000000000 3 1 4
1 3419.0292696482002 3712.2890303343065
3400.0000000000000 2 2 4
1 3587.5916829422927 450.35822634460646
3800.0000000000000 1 3 4
1 3512.9602888278041 212.55351827037907
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next jobob: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
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 = -1944.220700
Converged!
Now running full trajectory..Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 0 | 2
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3613.66 K
Uncertainty = 462.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3614.3579020548718 460.19052131591451
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 0 2
2800 4 0 4
3200 3 1 4
3600 2 2 4
4000 0 4 4
current fit
1 3614.3579020548718 460.19052131591451
possibilities:
current fit
1 3607.9484136605347 450.05261968241007
possibilities:
500.00000000000000 2 0 2
1 3612.1247821246957 458.85612533753613
1000.0000000000000 2 0 2
1 3607.7867991835342 445.41460345189626
1000.0000000000000 2 0 2
1 3610.6609391679417 452.51601723119876
1500.0000000000000 2 0 2
1 3600.8328482877655 424.79654239964663
1500.0000000000000 2 0 2
1 3599.2356917174989 421.02234588854907
2000.0000000000000 4 0 4
1 3573.5980375413196 346.10894093107510
2000.0000000000000 4 0 4
1 3573.9976591252666 347.53636048824228
2800.0000000000000 8 0 8
1 3546.9825605404808 226.31468861924930
2800.0000000000000 7 1 8
1 3407.1138259695240 10245.989906229393
3200.0000000000000 6 2 8
1 3635.4797850607401 497.16257090997027
3200.0000000000000 6 2 8
1 3636.7822860538145 497.32524113281835
3600.0000000000000 4 4 8
1 3630.5815206159205 403.35888202199754
3600.0000000000000 3 5 8
1 3465.2779441516436 187.39734939178368
4000.0000000000000 0 8 8
1 3451.7671813957982 148.41625623329961
750.00000000000000 4 0 4
1 3608.1209002417313 444.42578832768072
1250.0000000000000 4 0 4
1 3592.4383093272399 399.49484758683184
1750.0000000000000 4 0 4
1 3570.6337582868800 334.18277823461688
2400.0000000000000 4 0 4
1 3548.2201131360125 262.67303074692865
3000.0000000000000 3 1 4
1 3417.6945420142079 1312.5960921001893
3400.0000000000000 2 2 4
1 3551.7654890354406 353.56029046570922
3800.0000000000000 1 3 4
1 3512.8329793018056 204.17522149260691
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 8
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1400 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 1378.814930
Converged!
Now running full trajectory..Completed!
==============================
Start running job (temp, id) 4000 1500 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 1414.048620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1600 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 6276.185166
New scale = 1.0662500000000004
==============================
Iteration 2
Current scale = 1.0662500000000004
Pressure = -23634.868052
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 3
Current scale = 1.0612500000000005
Pressure = -10366.714600
New scale = 1.0562500000000006
==============================
Iteration 4
Current scale = 1.0562500000000006
Pressure = 2338.915830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1700 ...
Using scale from current temperature folder: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 280.167730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 0 | 2
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 2 | 2 | 4
4000 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3449.67 K
Uncertainty = 148.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3450.9707226425885 147.94101527650417
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 0 2
2800 4 0 4
3200 3 1 4
3600 2 2 4
4000 0 8 8
current fit
1 3450.9707226425885 147.94101527650417
possibilities:
current fit
1 3451.2069790708142 147.77686235287510
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 -10.582618 0.128993 999.884729 12.468074 -1865.240823 0.00000049 up 3.750e-09 P1 (1)
1500/1 -10.516068 0.194121 1504.725840 12.600632 -432.187305 -0.00000031 down 3.380e-09 P1 (1)
2000/1 -10.409609 0.256003 1984.402540 12.697786 22922.623390 -0.00000971 down 1.130e-07 P1 (1)
2000/2 -10.391752 0.256343 1987.038865 12.712967 26273.585450 -0.00000876 down 1.420e-07 P1 (1)
2800/1 -10.244662 0.369954 2867.688425 13.187699 -2420.827510 -0.00005001 down 2.870e-07 P1 (1)
2800/2 -10.141897 0.369462 2863.876940 13.500752 -17585.288765 -0.00004066 down 2.350e-06 P1 (1)
2800/3 -10.247322 0.365208 2830.902090 13.178973 351.094793 -0.00004531 down 6.380e-07 P1 (1)
2800/4 -10.185780 0.360545 2794.759710 13.313899 -7828.919378 -0.00003875 down 1.630e-06 P1 (1)
3200/1 -10.075143 0.420451 3259.112410 13.772633 -31691.060050 -0.00005297 down 6.630e-08 P1 (1)
3200/2 -10.077429 0.422598 3275.759670 13.704598 -19877.850150 -0.00004258 down 1.170e-06 P1 (1)
3200/3 -10.088740 0.423157 3280.088930 13.697707 -26862.290100 -0.00004376 down 3.810e-06 P1 (1)
3200/4 -10.156586 0.418371 3242.992990 13.513345 -21565.166175 -0.00005269 down 3.820e-07 P1 (1)
3600/1 -9.786400 0.471447 3654.407555 14.321665 -13418.017722 -0.00001804 down 8.170e-06 P1 (1)
3600/2 -9.925967 0.474046 3674.555940 14.139767 -28793.612900 -0.00003653 down 1.970e-06 P1 (1)
3600/3 -9.840902 0.469224 3637.175135 14.230331 -14217.001680 -0.00002417 down 5.440e-06 P1 (1)
3600/4 -9.894166 0.464878 3603.487140 14.118436 -18802.863850 -0.00002860 down 1.910e-07 P1 (1)
4000/1 -9.540745 0.512620 3973.561675 14.813462 6379.463555 0.00001001 up 2.500e-05 P1 (1)
4000/2 -9.648207 0.515086 3992.678890 14.653472 -6269.345377 -0.00000726 down 1.780e-05 P1 (1)
4000/3 -9.538311 0.514089 3984.948330 14.900870 -2327.453231 0.00000632 up 1.850e-05 P1 (1)
4000/4 -9.611603 0.517055 4007.938810 14.701635 -2983.592741 0.00000602 up 7.790e-06 P1 (1)
4000/5 -9.573487 0.511084 3961.656380 14.831341 -5515.750824 0.00000147 up 6.340e-06 P1 (1)
4000/6 -9.566331 0.516108 4000.595295 14.834658 -4166.611185 0.00000522 up 2.300e-05 P1 (1)
4000/7 -9.463079 0.518707 4020.742745 14.991549 4750.511465 0.00002057 up 2.010e-05 P1 (1)
4000/8 -9.576269 0.516373 4002.655505 14.810008 -5926.955854 0.00000620 up 1.940e-05 P1 (1)
500/1 -10.649213 0.064606 500.793886 12.315245 959.159773 -0.00000001 down 1.480e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 0 | 2
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 2 | 2 | 4
4000 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3450.97 K
Uncertainty = 147.38 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/39081cee-ab28-4845-888f-cfa2521c6bc7/Hf12Ta4C16/Dir_lammps/cost_table.out
Collected 92 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 92
Total wall time = 4:45:35
Total seconds = 17135
Total GPU hours = 4.76
====================================
Hf3TaC4 | ATAT ROCKSALT_B1 precomputed SQS (a=0.75,0.25_b=1) 1.0 2.2963285557 2.2963285557 -4.5926571114 0.0000000000 -6.8889856671 -2.2963285557 -9.1853142228 2.2963285557 -2.2963285557 Hf Ta C 12 4 16 Cartesian -0.0000000000 -0.0000000000 -4.5926571114 -6.8889856671 -2.2963285557 -9.1853142228 -6.8889856671 -0.0000000000 -6.8889856671 -4.5926571114 -2.2963285557 -6.8889856671 -2.2963285557 -2.2963285557 -4.5926571114 0.0000000000 -4.5926571114 -4.5926571114 -0.0000000000 -2.2963285557 -2.2963285557 -6.8889856671 -2.2963285557 -4.5926571114 -4.5926571114 2.2963285557 -6.8889856671 -2.2963285557 2.2963285557 -4.5926571114 -6.8889856671 2.2963285557 -4.5926571114 -4.5926571114 -0.0000000000 -4.5926571114 -0.0000000000 -2.2963285557 -6.8889856671 -2.2963285557 -0.0000000000 -2.2963285557 -4.5926571114 -4.5926571114 -4.5926571114 -2.2963285557 -0.0000000000 -6.8889856671 -4.5926571114 -0.0000000000 -2.2963285557 -2.2963285557 -2.2963285557 -6.8889856671 -2.2963285557 -2.2963285557 -2.2963285557 -0.0000000000 2.2963285557 -4.5926571114 -6.8889856671 2.2963285557 -6.8889856671 -4.5926571114 2.2963285557 -4.5926571114 -4.5926571114 -2.2963285557 -4.5926571114 -2.2963285557 -0.0000000000 -4.5926571114 -2.2963285557 -4.5926571114 -4.5926571114 -0.0000000000 0.0000000000 -2.2963285557 -0.0000000000 -4.5926571114 -2.2963285557 -6.8889856671 0.0000000000 -4.5926571114 -6.8889856671 -4.5926571114 -4.5926571114 -4.5926571114 0.0000000000 -6.8889856671 -0.0000000000 -2.2963285557 -4.5926571114 -6.8889856671 -2.2963285557 -6.8889856671
No output files have been received yet.