Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
9.3485938799999992 8.7388600000002370E-003 6.6211744599999998
-4.6682984000000003 8.1004811399999994 6.6201373800000001
-4.6722684399999999 -8.0926356399999992 6.6076205199999993
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.456 11.456 11.445 90.000 90.000 89.886
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
7.1306204378938559E-002 -3.5713598316661738E-002 -3.5671221034789501E-002
-5.6402627766930588E-005 6.1724475685063021E-002 -6.1784882450413414E-002
5.0351753914016868E-002 5.0343413712789713E-002 5.0446592234304463E-002
In SUPER-cell, number of atoms: 128 total: 128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
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/data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps
['Fe']
elements: ['Fe']
counts: [128]
solid atom IDs: 1:128
liquid atom IDs: 129:256
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 = -10257.133330
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 10383.476630
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -144.214664
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 41802.572800
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = 1964.693180
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0074999999999998
==============================
Iteration 1
Current scale = 1.0074999999999998
Pressure = 53554.917900
New scale = 1.0174999999999998
==============================
Iteration 2
Current scale = 1.0174999999999998
Pressure = 21632.352660
New scale = 1.0274999999999999
==============================
Iteration 3
Current scale = 1.0274999999999999
Pressure = -6247.501750
Step reduced to 0.005
New scale = 1.0225
==============================
Iteration 4
Current scale = 1.0225
Pressure = 5383.714500
Step reduced to 0.0025
New scale = 1.025
==============================
Iteration 5
Current scale = 1.025
Pressure = 1291.074916
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.025
==============================
Iteration 1
Current scale = 1.025
Pressure = 27554.643530
New scale = 1.035
==============================
Iteration 2
Current scale = 1.035
Pressure = -615.847390
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 = 6634.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.4715135285996
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: 1.035
==============================
Iteration 1
Current scale = 1.035
Pressure = 31782.466770
New scale = 1.045
==============================
Iteration 2
Current scale = 1.045
Pressure = 5898.551190
New scale = 1.055
==============================
Iteration 3
Current scale = 1.055
Pressure = -15477.112680
Step reduced to 0.005
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 1951.963250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 = 10801.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10822.465064921353
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: 1.035
==============================
Iteration 1
Current scale = 1.035
Pressure = 16493.251710
New scale = 1.045
==============================
Iteration 2
Current scale = 1.045
Pressure = -6936.172079
Step reduced to 0.005
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 7100.473600
Step reduced to 0.0025
New scale = 1.0425
==============================
Iteration 4
Current scale = 1.0425
Pressure = -2039.599900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10883.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10854.142770001170
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== 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
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.035
==============================
Iteration 1
Current scale = 1.035
Pressure = 164.861012
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.035
==============================
Iteration 1
Current scale = 1.035
Pressure = 1620.497230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.035
==============================
Iteration 1
Current scale = 1.035
Pressure = 859.989780
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0425
==============================
Iteration 1
Current scale = 1.0425
Pressure = -2496.221560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0425
==============================
Iteration 1
Current scale = 1.0425
Pressure = 959.856568
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0425
==============================
Iteration 1
Current scale = 1.0425
Pressure = -7.968573
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/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 | 3 | 1 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2102.02 K
Uncertainty = 319.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2103.3822114434220 323.09849425122752
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
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: 1.035
==============================
Iteration 1
Current scale = 1.035
Pressure = -14028.041390
Step reduced to 0.005
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -4049.052950
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.035
==============================
Iteration 1
Current scale = 1.035
Pressure = 6708.524636
New scale = 1.045
==============================
Iteration 2
Current scale = 1.045
Pressure = -15927.715770
Step reduced to 0.005
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = -3837.148757
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
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 | 3 | 1 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2048.01 K
Uncertainty = 103.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2048.1161668258619 103.57474771684578
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 0 1 1
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
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: 1.035
==============================
Iteration 1
Current scale = 1.035
Pressure = -7318.475138
Step reduced to 0.005
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 6335.295226
Step reduced to 0.0025
New scale = 1.0325
==============================
Iteration 3
Current scale = 1.0325
Pressure = 1321.092090
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1824.843975
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2890.103460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 428.685494
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 10
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 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2031.99 K
Uncertainty = 51.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2032.0047678006044 51.906394413541584
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0325
==============================
Iteration 1
Current scale = 1.0325
Pressure = -387.105640
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2037.8243335148545
STD_LMP = 44.37979533801952
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.17370831
PBE_energy_eV_per_atom = -7.76344447
N_solid_PBE = 7
SEM_lammps_solid_PBE = 5.67573059e-03 eV/atom
SEM_PBE_solid = 2.86651353e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.86764852
PBE_energy_eV_per_atom = -7.51241338
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 5.19880349e-03 eV/atom
SEM_PBE_liquid = 7.91264786e-03 eV/atom
DH_LMP_raw_PBE = 0.30605980 eV/atom
DH_LMP_PBE = 0.23601537 eV/atom
DH_PBE = 0.18098666 eV/atom
STD_DH_LMP_PBE = 7.69684841e-03 eV/atom
STD_DH_PBE = 8.41587167e-03 eV/atom
COV_DH_PBE_LMP = 4.70687209e-05 (eV/atom)^2
Cp_solid_PBE = 3.74714844e-04 eV/atom/K
Cp_liquid_PBE = 2.30607422e-04 eV/atom/K
Cp_avg_PBE = 3.02661133e-04 eV/atom/K
DeltaT_PBE = 231.43 K
DH_raw_PBE = 0.25103109 eV/atom
MT_PBE = 1562.69070168 K
STD_PBE = 60.44665463 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2037.8243335148545
STD_LMP = 44.37979533801952
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.17370831
R2SCAN_energy_eV_per_atom = -13.17164603
N_solid_R2SCAN = 7
SEM_lammps_solid_R2SCAN = 5.67573059e-03 eV/atom
SEM_R2SCAN_solid = 3.81505816e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.86764852
R2SCAN_energy_eV_per_atom = -12.88800979
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 5.19880349e-03 eV/atom
SEM_R2SCAN_liquid = 7.30204804e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.30605980 eV/atom
DH_LMP_R2SCAN = 0.23601537 eV/atom
DH_R2SCAN = 0.21359181 eV/atom
STD_DH_LMP_R2SCAN = 7.69684841e-03 eV/atom
STD_DH_R2SCAN = 8.23860269e-03 eV/atom
COV_DH_R2SCAN_LMP = 4.99691058e-05 (eV/atom)^2
Cp_solid_R2SCAN = 3.74714844e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.30607422e-04 eV/atom/K
Cp_avg_R2SCAN = 3.02661133e-04 eV/atom/K
DeltaT_R2SCAN = 231.43 K
DH_raw_R2SCAN = 0.28363625 eV/atom
MT_R2SCAN = 1844.21294191 K
STD_R2SCAN = 59.56289874 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0325
==============================
Iteration 1
Current scale = 1.0325
Pressure = 2304.105197
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0325
==============================
Iteration 1
Current scale = 1.0325
Pressure = 1403.689754
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
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 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2037.60 K
Uncertainty = 44.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2037.5718993272162 44.187868423346359
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
current fit
1 2037.5718993272162 44.187868423346359
possibilities:
current fit
0 2037.5718993272162 44.187868423346359
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 -8.339062 0.127391 989.401152 11.896524 -1096.768862 0.00000097 up 2.220e-08 Im-3m (229)
1500/1 -8.263490 0.190259 1477.683700 11.993351 21154.815950 -0.00000337 down 3.240e-08
1750/1 -8.211753 0.227375 1765.949580 12.232203 14468.626300 -0.00000876 down 7.270e-08
1875/1 -8.176600 0.245408 1906.002335 12.443194 5733.689747 -0.00001143 down 4.620e-08
1875/2 -8.187291 0.243815 1893.628610 12.327313 13945.163125 -0.00000879 down 5.120e-09
1875/3 -8.186880 0.243902 1894.306015 12.313741 15493.438400 -0.00000710 down 1.630e-08 P1 (1)
1875/4 -8.187036 0.244639 1900.035365 12.336426 13425.931855 -0.00000973 down 7.390e-08 P1 (1)
2000/1 -8.134043 0.258289 2006.042920 12.679053 -1893.837591 -0.00001422 down 3.500e-08
2000/2 -8.135202 0.258144 2004.921185 12.641891 476.918543 -0.00001174 down 9.800e-08
2000/3 -7.910260 0.256888 1995.162400 13.459283 -4700.914005 0.00000941 up 4.340e-05 P1 (1)
2000/4 -8.146046 0.262006 2034.913230 12.567844 5179.327274 -0.00000805 down 1.290e-07 P1 (1)
2200/1 -7.862569 0.283614 2202.737380 13.640148 -2631.532320 0.00000900 up 5.820e-05 P1 (1)
2200/2 -7.858259 0.281759 2188.329535 13.652100 -3302.060659 0.00000560 up 8.260e-05 P1 (1)
2200/3 -7.868910 0.281525 2186.515555 13.640266 -4484.977138 0.00000488 up 4.220e-05 P1 (1)
2200/4 -7.870457 0.282683 2195.503675 13.593852 -1962.979325 0.00000774 up 6.780e-05 P1 (1)
2400/1 -7.819412 0.306680 2381.887375 13.900159 -7095.959140 0.00000542 up 6.560e-05 P1 (1)
2400/2 -7.830912 0.307622 2389.202615 13.904039 -10563.586500 0.00000247 up 6.740e-05 P1 (1)
2400/3 -7.822842 0.306778 2382.643660 13.883256 -6987.588245 0.00000402 up 7.060e-05 P1 (1)
2400/4 -7.818292 0.306623 2381.442230 13.905177 -7175.284503 0.00000657 up 9.320e-05 P1 (1)
2800/1 -7.744035 0.355178 2758.550545 14.227795 -5831.415715 0.00000684 up 1.210e-04 P1 (1)
500/1 -8.411662 0.063604 493.992077 11.637015 -89.991069 0.00000014 up 3.890e-09 Im-3m (229)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
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 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2037.82 K
Uncertainty = 44.38 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/41c5b251-fea8-4a4a-a185-da0189ba5c93/Fe2/Dir_lammps/cost_table.out
Collected 61 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 61
Total wall time = 2:31:05
Total seconds = 9065
Total GPU hours = 2.52
====================================
Fe2 1.0 2.3361450900000000 0.0001116700000000 -0.8258229300000000 -1.1680779800000001 2.0230472399999999 -0.8260822000000000 1.1700738700000000 2.0273050000000001 3.3103279600000000 Fe 2 direct 0.5000000200000000 0.5000000800000000 0.4999999900000000 Fe 0.9999999800000000 0.9999999200000000 0.0000000100000000 Fe
No output files have been received yet.