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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-3.2771798300000001 13.409080599999999 -2.3414424800000004
-9.5501978199999993 -3.3788510499999997 -10.824898359999999
-10.343076079999999 7.0882400000000000E-003 9.4364473499999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.001 14.826 14.001 90.937 86.521 86.869
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-1.0983412408800568E-002 -4.3698908702339716E-002 -5.2853924261557154E-002
6.9780682875853359E-002 -1.9041175809441632E-002 -4.5283289397216554E-003
-1.2091085570442807E-002 -4.7883080585115992E-002 4.8043497865590312E-002
In SUPER-cell, number of atoms: 57 114 total: 171
POSCAR_STRCT atoms = 171
Accepted radius = 14 with 171 atoms
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/data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps
['Ba', 'O']
elements: ['Ba', 'O']
counts: [57, 114]
solid atom IDs: 1:171
liquid atom IDs: 172:342
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 = 28078.529300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 12967.187200
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -709.438121
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 28617.612990
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 14512.812600
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 6060.821010
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 477.109059
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 18269.942900
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 11924.976680
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 4492.504720
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 15015.868010
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 8701.092740
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 1288.173681
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7588.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7600.6401441012476
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 8609.499750
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 1448.219980
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7600.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7619.0100279778062
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 6177.258990
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = -2462.684414
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7369.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7384.3335974617912
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -1820.399340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -1090.675610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 702.510800
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1330.139225
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1205.9215454269906
STD_LMP = 65.58603328026143
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 = 1205.9215454269906
STD_LMP = 65.58603328026143
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 ===
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2074.005710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2675.652510
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/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
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1184.41 K
Uncertainty = 3349.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1184.4100810000000 3342.3497692312799
500 1 0 1
1000 1 0 1
1125 3 1 4
1250 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -499.398297
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 265.118610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 451.910854
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 159.775410
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
| 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1221.65 K
Uncertainty = 125.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1221.7220726086052 125.70069743737838
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3645.440930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2172.636820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2519.361500
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1280.27 K
Uncertainty = 238.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1279.8944399971783 236.74828588268957
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5116.586117
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 1708.792540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -3826.240367
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -1826.517281
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 1 | 3 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1206.23 K
Uncertainty = 65.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1206.4213841738988 65.175676558449496
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 1 3 4
1500 0 4 4
2000 0 1 1
current fit
1 1206.4213841738988 65.175676558449496
possibilities:
current fit
1 1206.4245507692551 66.012867941396749
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 -5.580727 0.129974 1008.469623 20.615238 -1904.490065 -0.00000007 down 8.990e-07 P1 (1)
1000/2 -5.576927 0.127838 991.894327 20.717438 -660.506529 0.00000181 up 1.300e-06 P1 (1)
1000/3 -5.574733 0.128822 999.530593 20.800607 -2110.769482 -0.00000044 down 7.080e-07 P1 (1)
1000/4 -5.603600 0.129605 1005.609275 20.222612 -1115.333960 -0.00000231 down 1.250e-06 P1 (1)
1125/1 -5.534331 0.144434 1120.669990 21.532167 88.845604 0.00000253 up 4.550e-07 P1 (1)
1125/2 -5.528849 0.144242 1119.174500 21.654649 -598.010420 0.00000171 up 2.790e-06 P1 (1)
1125/3 -5.542549 0.145279 1127.219630 21.479756 -2844.113733 -0.00000054 down 1.900e-06 P1 (1)
1125/4 -5.536044 0.144327 1119.835235 21.421720 1261.673093 0.00000093 up 3.380e-06 P1 (1)
1250/1 -5.521057 0.159494 1237.521110 21.783139 -3911.412422 0.00000152 up 6.320e-06 P1 (1)
1250/2 -5.521566 0.160732 1247.126865 21.653324 -1679.430690 0.00000146 up 1.730e-06 P1 (1)
1250/3 -5.499447 0.160951 1248.824945 22.235154 -732.520595 0.00000417 up 4.490e-06 P1 (1)
1250/4 -5.501231 0.159186 1235.127765 22.087499 735.665246 0.00000409 up 5.110e-06 P1 (1)
1375/1 -5.480264 0.178004 1381.135850 22.601239 2046.125261 0.00000225 up 3.920e-06 P1 (1)
1375/2 -5.472438 0.175247 1359.745300 22.485726 177.459424 0.00000351 up 2.260e-06 P1 (1)
1375/3 -5.464854 0.177331 1375.913680 22.859914 -618.773627 0.00000267 up 4.890e-06 P1 (1)
1375/4 -5.467967 0.174631 1354.967090 22.731808 4979.841015 0.00000440 up 1.830e-05 P1 (1)
1500/1 -5.428285 0.193443 1500.931515 23.276885 2482.457725 0.00000732 up 4.050e-05 P1 (1)
1500/2 -5.434134 0.193330 1500.053860 23.303769 1080.579054 0.00000315 up 1.340e-05 P1 (1)
1500/3 -5.431235 0.191953 1489.370670 23.517085 2405.074562 0.00000168 up 3.510e-05 P1 (1)
1500/4 -5.436352 0.190632 1479.121425 23.482764 1669.185705 0.00000261 up 2.690e-05 P1 (1)
2000/1 -5.332884 0.253525 1967.105000 24.695391 5384.010504 0.00000399 up 4.470e-05 P1 (1)
500/1 -5.716648 0.064487 500.356850 18.479425 757.600918 -0.00000077 down 6.270e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 1 | 3 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1205.92 K
Uncertainty = 65.59 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/fb0308bc-bd4f-4a36-a45e-7ca32566d538/BaO2/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 22
Total log files (incl. subruns) = 56
Total wall time = 2:14:30
Total seconds = 8070
Total GPU hours = 2.24
====================================
Ba1 O2 1.0 3.4495458299999999 0.0000000000000000 -1.6825556900000000 -0.8206853100000000 3.3504980899999999 -1.6825556900000000 0.0055614100000000 0.0070882400000000 4.3887802799999998 Ba O 1 2 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Ba 0.3916647300000000 0.3916647300000000 0.7833284600000000 O 0.6083352700000000 0.6083352700000000 0.2166715400000000 O
No output files have been received yet.