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 8.3052168599999998 -8.3052168599999998
0.0000000000000000 8.3052168599999998 8.3052168599999998
12.457825289999999 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.745 11.745 12.458 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 6 total: 7
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.0270831924630401E-002
6.0203123943472797E-002 6.0203123943472797E-002 -0.0000000000000000
-6.0203123943472797E-002 6.0203123943472797E-002 0.0000000000000000
In SUPER-cell, number of atoms: 24 144 total: 168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps
['La', 'B']
elements: ['La', 'B']
counts: [24, 144]
solid atom IDs: 1:168
liquid atom IDs: 169:336
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 = 4930.051260
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 = 25575.081200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -21205.371100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 1637.347169
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 = 66064.447500
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 30194.742200
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -852.473365
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 20150.978500
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -11345.047560
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 11502.129779
Step reduced to 0.0025
New scale = 1.0325000000000002
==============================
Iteration 4
Current scale = 1.0325000000000002
Pressure = -4029.093500
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/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 = 6615.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6634.0849552557156
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 27413.131200
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 8145.301110
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = -11732.048730
Step reduced to 0.005
New scale = 1.0475000000000003
==============================
Iteration 4
Current scale = 1.0475000000000003
Pressure = -10948.402230
New scale = 1.0425000000000004
==============================
Iteration 5
Current scale = 1.0425000000000004
Pressure = 6065.909130
Step reduced to 0.0025
New scale = 1.0450000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/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 = 10839.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10799.748157056825
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 17228.926700
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -5531.290566
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 6431.642400
Step reduced to 0.0025
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = 4971.280430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/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 = 10425.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10414.562851756060
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 1271.978911
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -1365.528178
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 639.550810
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -1449.073380
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2782.410289615172
STD_LMP = 61.88132317149067
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.34212106
PBE_energy_eV_per_atom = -6.36834385
N_solid_PBE = 4
SEM_lammps_solid_PBE = 4.19685003e-02 eV/atom
SEM_PBE_solid = 4.23703663e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.28350610
PBE_energy_eV_per_atom = -6.30830257
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 2.01094403e-02 eV/atom
SEM_PBE_liquid = 2.07171812e-02 eV/atom
DH_LMP_raw_PBE = 0.05861496 eV/atom
DH_LMP_PBE = 0.05861496 eV/atom
DH_PBE = 0.06004127 eV/atom
STD_DH_LMP_PBE = 4.65375612e-02 eV/atom
STD_DH_PBE = 4.71640704e-02 eV/atom
COV_DH_PBE_LMP = 2.19429665e-03 (eV/atom)^2
DH_raw_PBE = 0.06004127 eV/atom
MT_PBE = 2850.11663234 K
STD_PBE = 85.92860917 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2782.410289615172
STD_LMP = 61.88132317149067
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.34212106
R2SCAN_energy_eV_per_atom = -10.50140758
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 4.19685003e-02 eV/atom
SEM_R2SCAN_solid = 4.51101190e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.28350610
R2SCAN_energy_eV_per_atom = -10.43924489
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 2.01094403e-02 eV/atom
SEM_R2SCAN_liquid = 2.22370777e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.05861496 eV/atom
DH_LMP_R2SCAN = 0.05861496 eV/atom
DH_R2SCAN = 0.06216269 eV/atom
STD_DH_LMP_R2SCAN = 4.65375612e-02 eV/atom
STD_DH_R2SCAN = 5.02932447e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.33968184e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.06216269 eV/atom
MT_R2SCAN = 2950.81874721 K
STD_R2SCAN = 101.60245065 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -478.202021
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1327.297334
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 4 | 0 | 4
2800 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2813.85 K
Uncertainty = 8808.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2813.8450560544002 8795.5580166290911
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
=== 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
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 8944.398510
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -13592.944390
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = 7620.723300
Step reduced to 0.0025
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = -4384.932090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/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
2400 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2786.58 K
Uncertainty = 11033.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2786.5808786635998 11063.246902116382
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 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
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 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Itetion 1
Current scale = 1.0525000000000004
Pressure = -2993.200470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 816.607375
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 2663.461810
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2809.37 K
Uncertainty = 140.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2809.1450854059572 138.50837576549793
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 0 4 4
current fit
1 2809.1450854059572 138.50837576549793
possibilities:
current fit
0 2809.1450854059572 138.50837576549793
possibilities:
=== 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
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 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -8984.602400
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = 7721.853167
Step reduced to 0.0025
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -886.178930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 729.512870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 2734.771400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -1796.771340
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 76.260550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -2550.475080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -4306.847380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 3945.630552
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
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 | 4 | 0 | 4
2800 | 4 | 4 | 8
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2781.90 K
Uncertainty = 62.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2782.3664263405685 61.989679534909129
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 4 4 8
3000 0 4 4
3200 0 4 4
current fit
1 2782.3664263405685 61.989679534909129
possibilities:
current fit
0 2782.3664263405685 61.989679534909129
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 -6.854715 0.129216 1002.643359 10.524025 -830.660880 0.00000020 up 1.050e-10 Pm-3m (221)
1500/1 -6.704833 0.195083 1513.730875 10.590039 24729.631350 -0.00000717 down 1.150e-08 P1 (1)
2000/1 -6.642090 0.261555 2029.517060 10.928577 -3246.447706 -0.00003126 down 4.960e-08 P1 (1)
2400/1 -6.532612 0.317594 2464.350415 11.290290 -17258.122270 -0.00002890 down 5.920e-07 P1 (1)
2400/2 -6.508869 0.313739 2434.432920 11.417800 -25324.861550 -0.00003277 down 1.630e-07 P1 (1)
2400/3 -6.535727 0.312032 2421.190460 11.454191 -33179.687600 -0.00004021 down 4.130e-07 P1 (1)
2400/4 -6.574177 0.310442 2408.853430 11.139132 -11216.874175 -0.00003043 down 5.040e-08 P1 (1)
2800/1 -6.247421 0.360807 2799.653315 11.885458 -2645.632276 -0.00000122 down 9.620e-06 P1 (1)
2800/2 -6.266864 0.361048 2801.530030 11.863655 -6909.486548 -0.00000666 down 2.560e-06 P1 (1)
2800/3 -6.457620 0.362689 2814.260680 11.669257 -38287.119700 -0.00004240 down 9.290e-07 P1 (1)
2800/4 -6.260841 0.365755 2838.048740 11.882327 -2265.986365 -0.00000438 down 9.180e-06 P1 (1)
2800/5 -6.259447 0.362900 2815.900240 11.975422 -17547.748265 -0.00001058 down 2.560e-06 P1 (1)
2800/6 -6.322616 0.367748 2853.516685 11.896125 -15400.250800 -0.00002070 down 3.980e-07 P1 (1)
2800/7 -6.237019 0.361686 2806.478650 12.065030 -15618.187050 -0.00001068 down 1.110e-05 P1 (1)
2800/8 -6.324101 0.366156 2841.163175 11.903590 -19658.070050 -0.00002228 down 1.190e-05 P1 (1)
3000/1 -5.989374 0.381992 2964.039885 12.346998 17609.030475 0.00002841 up 1.890e-05 P1 (1)
3000/2 -6.148005 0.383130 2972.871440 12.113940 -1161.944740 0.00000163 up 2.120e-05 P1 (1)
3000/3 -6.018026 0.380303 2950.933975 12.350620 12608.765372 0.00001968 up 4.220e-05 P1 (1)
3000/4 -6.037204 0.378763 2938.988335 12.271522 13770.023990 0.00001733 up 1.690e-05 P1 (1)
3200/1 -5.870217 0.410280 3183.538910 12.650614 25212.156270 0.00002947 up 8.280e-05 P1 (1)
3200/2 -5.871243 0.409814 3179.920235 12.573045 23471.598644 0.00003915 up 8.870e-05 P1 (1)
3200/3 -5.865793 0.409949 3180.970025 12.655997 25875.842905 0.00003414 up 4.300e-05 P1 (1)
3200/4 -5.872494 0.410847 3187.938835 12.750483 20709.895895 0.00002248 up 7.470e-05 P1 (1)
500/1 -6.923437 0.064179 497.995284 10.387460 -897.621674 0.00000013 up 3.090e-09 Pm-3m (221)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
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 | 4 | 0 | 4
2800 | 4 | 4 | 8
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2782.41 K
Uncertainty = 61.88 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7fda5653-f2b7-4a48-ac58-059b0be8b547/LaB6/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 67
Total wall time = 3:33:33
Total seconds = 12813
Total GPU hours = 3.56
====================================
La1 B6 1.0 4.1526084299999999 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.1526084299999999 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 4.1526084299999999 La B 1 6 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 La 0.8001218200000000 0.5000000000000000 0.5000000000000000 B 0.1998781800000000 0.5000000000000000 0.5000000000000000 B 0.5000000000000000 0.5000000000000000 0.8001218200000000 B 0.5000000000000000 0.5000000000000000 0.1998781800000000 B 0.5000000000000000 0.1998781800000000 0.5000000000000000 B 0.5000000000000000 0.8001218200000000 0.5000000000000000 B
No output files have been received yet.