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:
-4.4641540000000006 6.3132679999999999 -7.7321419999999996
-8.9283099999999997 -6.3132679999999999 -2.0000000002795559E-006
-4.4641540000000006 6.3132679999999999 7.7321419999999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.935 10.935 10.935 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-3.7334419616116304E-002 -7.4668858546119654E-002 -3.7334438930003343E-002
5.2798867612310431E-002 -5.2798848956530010E-002 5.2798853955331806E-002
-6.4665134189206552E-002 0.0000000000000000 6.4665134189206552E-002
In SUPER-cell, number of atoms: 32 64 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
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/data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps
['Ce', 'O']
elements: ['Ce', 'O']
counts: [32, 64]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = 1551.342238
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 = 40629.128000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 10832.580177
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -25509.395750
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -6939.462328
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 9145.294254
Step reduced to 0.0025
New scale = 1.0125000000000002
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 40538.703300
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 11581.503850
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -13262.646590
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = -5441.969880
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = 3843.118112
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 42289.034150
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 24914.532700
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 2708.054360
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/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 = 6626.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6609.6806175283327
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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 36490.109300
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = 24933.977050
New scale = 1.0625000000000004
==============================
Iteration 3
Current scale = 1.0625000000000004
Pressure = 17785.107200
New scale = 1.0725000000000005
==============================
Iteration 4
Current scale = 1.0725000000000005
Pressure = 11552.163700
New scale = 1.0825000000000005
==============================
Iteration 5
Current scale = 1.0825000000000005
Pressure = -1271.145210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/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 = 10812.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10774.480757722031
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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 30707.848000
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = 7367.230611
New scale = 1.0625000000000004
==============================
Iteration 3
Current scale = 1.0625000000000004
Pressure = 7571.452280
New scale = 1.0725000000000005
==============================
Iteration 4
Current scale = 1.0725000000000005
Pressure = -6779.607450
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 5
Current scale = 1.0675000000000006
Pressure = -2667.435081
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/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 = 10844.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10865.146384706362
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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -33.694551
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 1915.245644
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -4581.453360
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: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 44.268590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2556.9886645847478
STD_LMP = 59.76286316195163
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.21009086
PBE_energy_eV_per_atom = -8.24075851
N_solid_PBE = 9
SEM_lammps_solid_PBE = 6.82163096e-03 eV/atom
SEM_PBE_solid = 6.89967002e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.06481910
PBE_energy_eV_per_atom = -8.09114570
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 3.90248943e-03 eV/atom
SEM_PBE_liquid = 5.63192693e-03 eV/atom
DH_LMP_raw_PBE = 0.14527176 eV/atom
DH_LMP_PBE = 0.11541154 eV/atom
DH_PBE = 0.11975259 eV/atom
STD_DH_LMP_PBE = 7.85901219e-03 eV/atom
STD_DH_PBE = 8.90640485e-03 eV/atom
COV_DH_PBE_LMP = 6.68607136e-05 (eV/atom)^2
Cp_solid_PBE = 3.11927827e-04 eV/atom/K
Cp_liquid_PBE = 3.59927083e-04 eV/atom/K
Cp_avg_PBE = 3.35927455e-04 eV/atom/K
DeltaT_PBE = 88.89 K
DH_raw_PBE = 0.14961281 eV/atom
MT_PBE = 2653.16642234 K
STD_PBE = 85.53394296 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2556.9886645847478
STD_LMP = 59.76286316195163
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.21009086
R2SCAN_energy_eV_per_atom = -17.43381447
N_solid_R2SCAN = 9
SEM_lammps_solid_R2SCAN = 6.82163096e-03 eV/atom
SEM_R2SCAN_solid = 7.50228473e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.06481910
R2SCAN_energy_eV_per_atom = -17.25919089
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 3.90248943e-03 eV/atom
SEM_R2SCAN_liquid = 9.80199810e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.14527176 eV/atom
DH_LMP_R2SCAN = 0.11541154 eV/atom
DH_R2SCAN = 0.14476336 eV/atom
STD_DH_LMP_R2SCAN = 7.85901219e-03 eV/atom
STD_DH_R2SCAN = 1.23435588e-02 eV/atom
COV_DH_R2SCAN_LMP = 8.24923149e-05 (eV/atom)^2
Cp_solid_R2SCAN = 3.11927827e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.59927083e-04 eV/atom/K
Cp_avg_R2SCAN = 3.35927455e-04 eV/atom/K
DeltaT_R2SCAN = 88.89 K
DH_raw_R2SCAN = 0.17462358 eV/atom
MT_R2SCAN = 3207.28992409 K
STD_R2SCAN = 162.87197409 K
=== DFT corrections end ===
Pressure = 3941.382030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 4204.067099
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/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 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2413.52 K
Uncertainty = 9191.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2413.5200172144005 9183.0558305628965
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
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
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 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 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
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0825000000000005
==============================
Iteration 1
Current scale = 1.0825000000000005
Pressure = -1104.323670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0825000000000005
==============================
Iteration 1
Current scale = 1.0825000000000005
Pressure = 5881.642310
New scale = 1.0925000000000005
==============================
Iteration 2
Current scale = 1.0925000000000005
Pressure = -11433.543675
Step reduced to 0.005
New scale = 1.0875000000000006
==============================
Iteration 3
Current scale = 1.0875000000000006
Pressure = -1207.641630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0875000000000006
==============================
Iteration 1
Current scale = 1.0875000000000006
Pressure = 1182.339480
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
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 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2502.42 K
Uncertainty = 180.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.0959962531738 178.48942397730909
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
current fit
1 2502.0959962531738 178.48942397730909
possibilities:
current fit
0 2502.0959962531738 178.48942397730909
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: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 2946.821920
Converged!
Now running full trajectory..Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 10037.969370
New scale = 1.0775000000000006
==============================
Iteration 2
Current scale = 1.0775000000000006
Pressure = -4483.027170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0775000000000006
==============================
Iteration 1
Current scale = 1.0775000000000006
Pressure = 5988.121600
New scale = 1.0875000000000006
==============================
Iteration 2
Current scale = 1.0875000000000006
Pressure = -15533.729507
Step reduced to 0.005
New scale = 1.0825000000000007
==============================
Iteration 3
Current scale = 1.0825000000000007
Pressure = -2829.541230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0825000000000007
==============================
Iteration 1
Current scale = 1.0825000000000007
Pressure = -4920.450773
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: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 598.917100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 2239.831047
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 1890.154300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = -3779.783320
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv
Wte /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 7
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 | 7 | 1 | 8
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2604.01 K
Uncertainty = 126.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2603.6437070479660 126.76290591138202
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2600 2 2 4
2800 0 4 4
current fit
1 2603.6437070479660 126.76290591138202
possibilities:
current fit
1 2604.0214461088049 128.14278118105420
possibilities:
500.00000000000000 2 0 2
1 2604.1004292603780 127.46104399568941
1000.0000000000000 2 0 2
1 2603.1149424564119 126.37695921063363
1000.0000000000000 2 0 2
1 2603.2870082713425 126.75535321953096
1500.0000000000000 2 0 2
1 2602.6224660976518 124.85399661685729
1500.0000000000000 2 0 2
1 2602.3410380448918 123.61177902608902
2000.0000000000000 8 0 8
1 2594.0071255199609 100.46901773598124
2000.0000000000000 7 1 8
1 2548.5776323655386 7388.9182490419116
2400.0000000000000 14 2 16
1 2605.9771618296763 110.07018441214989
2400.0000000000000 12 4 16
1 2651.5425917974176 315.15973423669004
2600.0000000000000 4 4 8
1 2606.2051952902430 106.54304345877429
2600.0000000000000 3 5 8
1 2558.0182900325790 69.645475091562389
2800.0000000000000 0 8 8
1 2557.1237598411344 60.003079730240003
750.00000000000000 4 0 4
1 2603.6708179434727 126.94444750756281
1250.0000000000000 4 0 4
1 2602.3222287455174 123.52653816215850
1750.0000000000000 4 0 4
1 2597.6170937251504 110.87613771863032
2200.0000000000000 3 1 4
1 2545.9553736602693 5884.0613176252918
2500.0000000000000 2 2 4
1 2581.6065140954624 115.88310489568708
2700.0000000000000 1 3 4
1 2582.9360930299786 76.586186460474664
=== 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 2800.0000000000000 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
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0875000000000006
==============================
Iteration 1
Current scale = 1.0875000000000006
Pressure = -821.788360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0875000000000006
==============================
Iteration 1
Current scale = 1.0875000000000006
Pressure = 5672.404500
New scale = 1.0975000000000006
==============================
Iteration 2
Current scale = 1.0975000000000006
Pressure = -3753.219010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0975000000000006
==============================
Iteration 1
Current scale = 1.0975000000000006
Pressure = -10089.436031
Step reduced to 0.005
New scale = 1.0925000000000007
==============================
Iteration 2
Current scale = 1.0925000000000007
Pressure = -11458.089369
New scale = 1.0875000000000008
==============================
Iteration 3
Current scale = 1.0875000000000008
Pressure = -7962.249850
New scale = 1.082500000000001
==============================
Iteration 4
Current scale = 1.082500000000001
Pressure = 6299.038880
Step reduced to 0.0025
New scale = 1.0850000000000009
==============================
Iteration 5
Current scale = 1.0850000000000009
Pressure = 4037.306950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0850000000000009
==============================
Iteration 1
Current scale = 1.0850000000000009
Pressure = 6444.507110
New scale = 1.0950000000000009
==============================
Iteration 2
Current scale = 1.0950000000000009
Pressure = -7267.651611
Step reduced to 0.005
New scale = 1.090000000000001
==============================
Iteration 3
Current scale = 1.090000000000001
Pressure = -5915.537810
New scale = 1.085000000000001
==============================
Iteration 4
Current scale = 1.085000000000001
Pressure = -7920.879226
New scale = 1.0800000000000012
==============================
Iteration 5
Current scale = 1.0800000000000012
Pressure = 1316.627130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 11
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 | 7 | 1 | 8
2600 | 2 | 2 | 4
2800 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2557.00 K
Uncertainty = 59.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2557.3672461217834 59.482996032258235
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2600 2 2 4
2800 0 8 8
current fit
1 2557.3672461217834 59.482996032258235
possibilities:
current fit
1 2557.1443661837984 59.898513098792542
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 -8.595976 0.128859 1002.119610 14.279528 -3607.710653 0.00000038 up 4.660e-08
1500/1 -8.510595 0.192814 1499.483875 14.647157 5209.112995 -0.00000379 down 1.880e-08 P1 (1)
2000/1 -8.392290 0.256880 1997.713610 15.321186 3144.439508 -0.00000850 down 2.130e-07 P1 (1)
2000/2 -8.406436 0.257771 2004.640360 15.232662 4009.558035 -0.00000728 down 1.330e-07 P1 (1)
2000/3 -8.398850 0.259704 2019.678095 15.264441 2309.299988 -0.00000711 down 3.370e-07 P1 (1)
2000/4 -8.399860 0.255193 1984.592275 15.280957 3581.365151 -0.00000608 down 5.260e-08 P1 (1)
2400/1 -8.127890 0.302166 2349.900425 17.381106 3100.207973 0.00000320 up 1.870e-05 P1 (1)
2400/2 -8.227946 0.309818 2409.405820 16.323416 1343.573510 -0.00000469 down 2.460e-07 P1 (1)
2400/3 -8.221622 0.309868 2409.797270 16.549382 -8388.975459 -0.00000796 down 4.760e-07 P1 (1)
2400/4 -8.218197 0.307476 2391.193535 16.467738 -5113.885199 -0.00000499 down 4.860e-07 P1 (1)
2400/5 -8.211875 0.307875 2394.296330 16.572230 -9077.866945 -0.00000578 down 1.220e-06 P1 (1)
2400/6 -8.200760 0.314467 2445.556005 16.916509 -16116.212181 -0.00000747 down 6.120e-08 P1 (1)
2400/7 -8.233497 0.311148 2419.746730 16.393519 -5619.214605 -0.00000672 down 2.890e-07 P1 (1)
2400/8 -8.216692 0.311930 2425.828355 16.589712 -4890.610936 -0.00000533 down 1.160e-06 P1 (1)
2600/1 -8.155270 0.331111 2574.997450 16.910782 -4275.048249 -0.00000121 down 2.930e-07 P1 (1)
2600/2 -8.129534 0.331024 2574.322735 17.138009 -4571.659397 -0.00000292 down 5.750e-07 P1 (1)
2600/3 -8.034379 0.330677 2571.624205 18.930002 7126.975825 0.00000302 up 5.880e-05 P1 (1)
2600/4 -8.041920 0.331333 2576.720560 18.780533 7422.206507 0.00000307 up 6.930e-05 P1 (1)
2800/1 -8.000001 0.360848 2806.256795 18.919321 9319.836032 0.00000219 up 3.880e-05 P1 (1)
2800/2 -8.005268 0.358649 2789.158990 18.788557 16698.049155 0.00000387 up 4.910e-05 P1 (1)
2800/3 -7.990308 0.357968 2783.857865 19.211417 10552.879575 0.00000353 up 2.910e-05 P1 (1)
2800/4 -7.995738 0.360983 2807.305105 18.911969 13948.875715 0.00000644 up 3.830e-05 P1 (1)
2800/5 -7.982441 0.353097 2745.976935 19.123871 9783.476026 0.00000291 up 6.000e-05 P1 (1)
2800/6 -7.978527 0.351460 2733.249860 19.185493 9487.840335 0.00000569 up 4.880e-05 P1 (1)
2800/7 -7.982333 0.352749 2743.274980 19.287629 7996.816943 0.00000668 up 3.800e-05 P1 (1)
2800/8 -7.993891 0.358195 2785.625070 19.039769 12882.155184 0.00000528 up 1.050e-04 P1 (1)
500/1 -8.669616 0.063985 497.604591 13.898888 453.901915 0.00000015 up 9.170e-09 Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 11
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 | 7 | 1 | 8
2600 | 2 | 2 | 4
2800 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2556.99 K
Uncertainty = 59.76 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/cost_table.out
Collected 86 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 27
Total log files (incl. subruns) = 86
Total wall time = 3:16:32
Total seconds = 11792
Total GPU hours = 3.28
====================================
Ce1 O2 1.0 3.3481160000000001 0.0000000000000000 1.9330360000000000 1.1160390000000000 3.1566339999999999 1.9330360000000000 0.0000000000000000 0.0000000000000000 3.8660709999999998 Ce O 1 2 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Ce 0.7500000000000000 0.7500000000000000 0.7500000000000000 O 0.2500000000000000 0.2500000000000000 0.2500000000000000 O
No output files have been received yet.