Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.090083280000000
-7.9809613199999996 8.2940572399999990 0.0000000000000000
7.9809643799999996 8.2940572899999996 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.090 11.510 11.510 87.796 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -6.2649082686445978E-002 6.2649082308771448E-002
0.0000000000000000 6.0284138374959308E-002 6.0284115261278477E-002
-9.9107209747430355E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 total: 60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps
['Hf']
elements: ['Hf']
counts: [60]
solid atom IDs: 1:60
liquid atom IDs: 61:120
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 = 4001.441400
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 14858.480900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -11839.493400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 1083.495239
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 20534.975300
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -4987.832730
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 5317.768923
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -16162.556700
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -5833.197080
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = 5316.354835
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = -466.774163
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/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 = 6611.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.7593404969330
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 17332.770200
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -3504.340429
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/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
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10815.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10818.753509653334
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 8108.372260
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -14418.856980
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -3048.213805
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10446.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10437.035858628717
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -5066.072817
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 2
Current scale = 1.0175000000000005
Pressure = 6895.552160
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = 806.924230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 1651.547698
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 4112.195480
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 524.643827
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -356.984966
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -506.243719
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/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
2000 | 1 | 0 | 1
2400 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2402.54 K
Uncertainty = 9520.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2402.5363368000003 9534.3821889380488
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 2 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -452.538737
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -351.977020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 950.260552
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2410.41 K
Uncertainty = 150.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2411.6517424348331 152.20846906838219
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
current fit
1 2411.6517424348331 152.20846906838219
possibilities:
current fit
0 2411.6517424348331 152.20846906838219
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 7789.172830
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -14132.015440
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = -3568.009440
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2326.6757421154857
STD_LMP = 80.6311650778031
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.59762694
PBE_energy_eV_per_atom = -12.42917962
N_solid_PBE = 3
SEM_lammps_solid_PBE = 6.92193606e-03 eV/atom
SEM_PBE_solid = 6.04599781e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.47859722
PBE_energy_eV_per_atom = -12.31406411
N_liquid_PBE = 9
SEM_lammps_liquid_PBE = 3.62309300e-02 eV/atom
SEM_PBE_liquid = 3.30697490e-02 eV/atom
DH_LMP_raw_PBE = 0.11902972 eV/atom
DH_LMP_PBE = 0.11902972 eV/atom
DH_PBE = 0.11511551 eV/atom
STD_DH_LMP_PBE = 3.68862235e-02 eV/atom
STD_DH_PBE = 3.36178879e-02 eV/atom
COV_DH_PBE_LMP = 1.22416400e-03 (eV/atom)^2
Cp_solid_PBE = -7.53104167e-05 eV/atom/K
Cp_liquid_PBE = 7.13414583e-04 eV/atom/K
Cp_avg_PBE = -1.12965625e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.11511551 eV/atom
MT_PBE = 2250.16462276 K
STD_PBE = 139.37616929 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2326.6757421154857
STD_LMP = 80.6311650778031
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.59762694
R2SCAN_energy_eV_per_atom = -47.55222622
N_solid_R2SCAN = 3
SEM_lammps_solid_R2SCAN = 6.92193606e-03 eV/atom
SEM_R2SCAN_solid = 7.24417191e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.47859722
R2SCAN_energy_eV_per_atom = -47.42792875
N_liquid_R2SCAN = 9
SEM_lammps_liquid_R2SCAN = 3.62309300e-02 eV/atom
SEM_R2SCAN_liquid = 3.52037218e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.11902972 eV/atom
DH_LMP_R2SCAN = 0.11902972 eV/atom
DH_R2SCAN = 0.12429747 eV/atom
STD_DH_LMP_R2SCAN = 3.68862235e-02 eV/atom
STD_DH_R2SCAN = 3.59413418e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.31041706e-03 (eV/atom)^2
Cp_solid_R2SCAN = -7.53104167e-05 eV/atom/K
Cp_liquid_R2SCAN = 7.13414583e-04 eV/atom/K
Cp_avg_R2SCAN = -1.12965625e-04 eV/atom/K
DeltaT_R2SCAN = 0.00 K
DH_raw_R2SCAN = 0.12429747 eV/atom
MT_R2SCAN = 2429.64449567 K
STD_R2SCAN = 147.83584646 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -4976.526161
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 997.911275
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -964.617300
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 5790.913494
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -15845.389630
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = -5285.703609
New scale = 1.0200000000000007
==============================
Iteration 4
Current scale = 1.0200000000000007
Pressure = 5976.220908
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 5
Current scale = 1.0225000000000006
Pressure = 381.148901
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 788.738370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -2255.562744
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -3453.134672
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 6 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
-----------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2280.62 K
Uncertainty = 127.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2280.1021709739503 128.27618432992668
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 6 8
2600 1 3 4
2800 0 4 4
current fit
1 2280.1021709739503 128.27618432992668
possibilities:
current fit
1 2280.3657916359907 127.91707250176742
possibilities:
500.00000000000000 2 0 2
1 2280.5705892364699 127.86095768087772
1000.0000000000000 2 0 2
1 2281.8348541364076 125.31090415967928
1000.0000000000000 2 0 2
1 2280.9839162656226 126.00624373036328
1500.0000000000000 2 0 2
1 2285.9664225373285 117.99659479081315
1500.0000000000000 2 0 2
1 2285.6625553847803 118.21193805810670
2000.0000000000000 8 0 8
1 2326.1154791949366 80.719189644854765
2000.0000000000000 5 3 8
1 2028.7950046458584 295.51609697592767
2400.0000000000000 4 12 16
1 2250.9276518275597 119.81466976384120
2400.0000000000000 10 6 16
1 2467.5036577419210 94.912748810385992
2600.0000000000000 2 6 8
1 2278.0075471347363 139.32027176700271
2600.0000000000000 1 7 8
1 2276.3168281079197 108.34228670406618
2800.0000000000000 0 8 8
1 2284.9168967035725 109.18818457859561
750.00000000000000 4 0 4
1 2281.3463787105202 125.74422427633463
1250.0000000000000 4 0 4
1 2287.5394018255120 115.83633685406970
1750.0000000000000 4 0 4
1 2304.4251525755994 95.547009668392747
2200.0000000000000 2 2 4
1 2243.4401706957401 122.56424106564479
2500.0000000000000 1 3 4
1 2277.6806028917681 127.51189229064482
2700.0000000000000 0 4 4
1 2282.2511854344411 109.29499284901253
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 8
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1400 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -2866.105110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1500 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -3162.778959
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1600 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -2080.026728
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1700 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 483.287510
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2400 | 2 | 6 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2326.48 K
Uncertainty = 80.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2326.5357639485001 81.311441026071819
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2400 2 6 8
2600 1 3 4
2800 0 4 4
current fit
1 2326.5357639485001 81.311441026071819
possibilities:
current fit
1 2326.9780470268111 80.834870168778394
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 -9.783671 0.127348 993.488470 23.070519 161.714269 -0.00000009 down 1.020e-07 P1 (1)
1500/1 -9.689690 0.194238 1515.314980 23.480065 -992.113557 -0.00000171 down 1.690e-06 P1 (1)
2000/1 -9.652397 0.255400 1992.466500 23.468438 6577.229510 -0.00000164 down 4.890e-09 P1 (1)
2000/2 -9.653346 0.255043 1989.676790 23.468890 6265.837689 -0.00000182 down 2.140e-07 P1 (1)
2000/3 -9.655348 0.256379 2000.102635 23.468101 6308.863080 -0.00000205 down 2.120e-07 P1 (1)
2000/4 -9.652737 0.255946 1996.721065 23.481585 5337.418005 -0.00000550 down 9.140e-09 P1 (1)
2000/5 -9.654231 0.258047 2013.112305 23.477323 6489.775560 -0.00000156 down 3.430e-07 P1 (1)
2000/6 -9.655196 0.256924 2004.354865 23.512661 5452.682427 -0.00000308 down 2.220e-07 P1 (1)
2000/7 -9.654351 0.254784 1987.660045 23.476834 6361.434805 -0.00000291 down 3.820e-08 P1 (1)
2000/8 -9.657419 0.257335 2007.556400 23.481244 5898.775030 -0.00000856 down 9.030e-09 P1 (1)
2400/1 -9.588753 0.305857 2386.098815 23.700711 7405.865075 -0.00000357 down 4.480e-07 P1 (1)
2400/2 -9.574288 0.304421 2374.890500 23.781156 5258.297090 0.00000001 up 4.620e-06 P1 (1)
2400/3 -9.451544 0.306929 2394.456840 24.325109 -2314.124172 0.00000786 up 2.100e-05 P1 (1)
2400/4 -9.586874 0.306590 2391.811510 24.041837 -4317.368047 -0.00001652 down 1.030e-06 P1 (1)
2400/5 -9.449000 0.309350 2413.345630 24.276635 3149.935968 0.00000496 up 1.570e-05 P1 (1)
2400/6 -9.597312 0.315949 2464.830850 23.749579 4866.004093 -0.00001082 down 3.560e-06 P1 (1)
2400/7 -9.572638 0.312072 2434.584935 23.981977 -871.879479 -0.00001164 down 3.810e-06 P1 (1)
2400/8 -9.438066 0.306489 2391.027650 24.226732 3664.649539 0.00000668 up 2.230e-05 P1 (1)
2600/1 -9.563574 0.334398 2608.758330 23.886180 4469.960947 -0.00000923 down 5.500e-08 P1 (1)
2600/2 -9.387131 0.329463 2570.254275 24.508298 1753.697226 0.00000537 up 2.910e-05 P1 (1)
2600/3 -9.403411 0.332975 2597.653110 24.493261 320.888032 0.00000104 up 2.770e-05 P1 (1)
2600/4 -9.374860 0.327547 2555.305580 24.479237 3534.234840 0.00000605 up 3.930e-05 P1 (1)
2800/1 -9.337361 0.353929 2761.125820 24.833113 -1151.501358 0.00000415 up 3.250e-05 P1 (1)
2800/2 -9.338380 0.355681 2774.793765 24.798618 2461.731315 0.00000238 up 4.550e-05 P1 (1)
2800/3 -9.347792 0.360698 2813.930565 24.832256 -1831.967814 0.00000130 up 4.070e-05 P1 (1)
2800/4 -9.330064 0.351667 2743.479950 24.814903 1379.797667 0.00000491 up 3.460e-05 P1 (1)
500/1 -9.842329 0.063655 496.595375 22.848581 -1129.902621 0.00000019 up 3.660e-08 P6_3/mmc (194)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2400 | 2 | 6 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2326.68 K
Uncertainty = 80.63 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0eb4f17a-19e2-4c9b-b517-1bd738dc2150/Hf2/Dir_lammps/cost_table.out
Collected 72 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 27
Total log files (incl. subruns) = 72
Total wall time = 2:36:46
Total seconds = 9406
Total GPU hours = 2.61
====================================
Hf2 1.0 3.1923851399999998 0.0000000100000000 -0.0000000000000000 -1.5961920599999999 2.7646857499999999 0.0000000000000000 -0.0000000000000000 0.0000000000000000 5.0450416400000000 Hf 2 direct 0.3333330000000000 0.6666670000000000 0.2500000000000000 Hf 0.6666670000000000 0.3333330000000000 0.7500000000000000 Hf
No output files have been received yet.