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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 13.867852839999999
4.9926472100000003 9.9852944200000007 0.0000000000000000
-9.9852944200000007 4.9926472100000003 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.868 11.164 11.164 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
0.0000000000000000 4.0058908949026265E-002 -8.0117817898052529E-002
-0.0000000000000000 8.0117817898052529E-002 4.0058908949026265E-002
7.2109216295952572E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 40 80 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [40, 80]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 14879.267346
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6394.780390
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 1345.692830
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 = 6784.437270
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -4269.843822
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -10278.390560
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -16632.073180
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 2517.934840
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 2082.815502
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/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 = 6616.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6611.5123396311874
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 4041.844260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9735.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.3802417113729
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 22976.792100
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 18790.543340
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 9521.285060
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = -7236.188160
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 5
Current scale = 1.0450000000000004
Pressure = -6963.716440
New scale = 1.0400000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/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
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14272.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14247.215929325223
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -348.457984
Converged!
Now running full trajectory...
Completed!
==============================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3607.625305238879
STD_LMP = 136.51594258978292
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.34417299
PBE_energy_eV_per_atom = -7.35973061
N_solid_PBE = 6
SEM_lammps_solid_PBE = 1.80172714e-02 eV/atom
SEM_PBE_solid = 1.70852285e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.15284944
PBE_energy_eV_per_atom = -7.17177477
N_liquid_PBE = 6
SEM_lammps_liquid_PBE = 1.95871006e-02 eV/atom
SEM_PBE_liquid = 1.91095191e-02 eV/atom
DH_LMP_raw_PBE = 0.19132354 eV/atom
DH_LMP_PBE = 0.07840417 eV/atom
DH_PBE = 0.07503647 eV/atom
STD_DH_LMP_PBE = 2.66134661e-02 eV/atom
STD_DH_PBE = 2.56335474e-02 eV/atom
COV_DH_PBE_LMP = 6.82031032e-04 (eV/atom)^2
Cp_solid_PBE = 1.79187760e-04 eV/atom/K
Cp_liquid_PBE = 2.44259896e-04 eV/atom/K
Cp_avg_PBE = 2.11723828e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.18795584 eV/atom
MT_PBE = 3452.66666734 K
STD_PBE = 133.42109108 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 3607.625305238879
STD_LMP = 136.51594258978292
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.34417299
R2SCAN_energy_eV_per_atom = -9.32069187
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 1.80172714e-02 eV/atom
SEM_R2SCAN_solid = 1.92376895e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.15284944
R2SCAN_energy_eV_per_atom = -9.11281714
N_liquid_R2SCAN = 6
SEM_lammps_liquid_R2SCAN = 1.95871006e-02 eV/atom
SEM_R2SCAN_liquid = 2.21188584e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.19132354 eV/atom
DH_LMP_R2SCAN = 0.07840417 eV/atom
DH_R2SCAN = 0.09495536 eV/atom
STD_DH_LMP_R2SCAN = 2.66134661e-02 eV/atom
STD_DH_R2SCAN = 2.93143752e-02 eV/atom
COV_DH_R2SCAN_LMP = 7.74310732e-04 (eV/atom)^2
Cp_solid_R2SCAN = 1.79187760e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.44259896e-04 eV/atom/K
Cp_avg_R2SCAN = 2.11723828e-04 eV/atom/K
DeltaT_R2SCAN = 533.33 K
DH_raw_R2SCAN = 0.20787474 eV/atom
MT_R2SCAN = 4369.19842333 K
STD_R2SCAN = 274.47321911 K
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13745.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13787.242270694316
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000001.0200000000000002
Pressure = 14599.928090
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.030Pressure = 4720.400940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 3071.380990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 6246.728185
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 1532.148390
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 7028.590600
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -9876.739277
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 2260.287770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 5053.456100
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -5613.269690
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -6909.526896
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = -1039.061540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 871.253400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3595.09 K
Uncertainty = 11536.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3595.0855444000008 11546.356175066243
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Staob (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -922.437330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3598.50 K
Uncertainty = 11914.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3598.5026283531797 11943.158615124006
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -4480.582960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 5106.660670
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = -1490.119054
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 3065.909190
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3608.45 K
Uncertainty = 135.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3608.2588554277354 136.57563914842203
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
4000 0 4 4
current fit
1 3608.2588554277354 136.57563914842203
possibilities:
current fit
0 3608.2588554277354 136.57563914842203
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 -7.778004 0.127807 992.892840 16.035552 -417.596957 0.00000036 up 2.710e-07 P1 (1)
1500/1 -7.629053 0.191899 1490.808480 15.297786 1767.024201 -0.00000043 down 4.090e-07 P1 (1)
2000/1 -7.554366 0.255910 1988.090175 15.754986 -1139.545327 -0.00000333 down 2.760e-07 P1 (1)
2800/1 -7.443256 0.360943 2804.061840 15.688999 -370.127758 -0.00000952 down 1.330e-06 P1 (1)
3200/1 -7.360482 0.416381 3234.741565 15.888928 -2332.804971 -0.00000625 down 3.990e-07 P1 (1)
3200/2 -7.394889 0.409607 3182.118060 16.337446 -5729.276171 -0.00000517 down 2.850e-07 P1 (1)
3200/3 -7.388483 0.412131 3201.726645 16.091224 164.983603 -0.00000227 down 1.760e-06 P1 (1)
3200/4 -7.339474 0.411318 3195.410170 16.262949 3388.347803 -0.00000609 down 4.810e-07 P1 (1)
3600/1 -7.213518 0.462323 3591.650620 16.501556 2037.231794 0.00000188 up 1.310e-05 P1 (1)
3600/2 -7.312752 0.468061 3636.227115 16.459866 -18.570153 -0.00000867 down 1.580e-06 P1 (1)
3600/3 -7.222983 0.459726 3571.472820 16.426321 348.962883 -0.00001010 down 1.450e-05 P1 (1)
3600/4 -7.252756 0.462430 3592.480700 16.533601 -10490.153590 0.00000267 up 2.120e-06 P1 (1)
4000/1 -7.116951 0.513540 3989.541355 16.687869 -699.370369 -0.00000620 down 2.580e-05 P1 (1)
4000/2 -7.076708 0.512819 3983.940320 16.788691 1998.731155 0.00000078 up 2.570e-05 P1 (1)
4000/3 -7.139590 0.519400 4035.065115 16.973777 -4811.547365 -0.00001237 down 1.590e-05 P1 (1)
4000/4 -7.092779 0.522508 4059.210330 16.965416 -3136.749308 -0.00000210 down 1.130e-05 P1 (1)
500/1 -7.843680 0.064866 503.921684 16.088417 -2748.983301 0.00000028 up 2.300e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3607.63 K
Uncertainty = 136.52 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/066096a4-3ffd-4800-a168-0dbe92713fac/Si4O8/Dir_lammps/cost_table.out
Collected 51 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 51
Total wall time = 1:48:14
Total seconds = 6494
Total GPU hours = 1.80
====================================
Si4 O8 1.0 4.9926472100000003 0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.9926472100000003 -0.0000000000000000 0.0000000000000000 0.0000000000000000 6.9339264199999997 Si O 4 8 direct 0.6986584000000000 0.6986584000000000 0.5000000000000000 Si 0.8013416000000000 0.1986584000000000 0.7500000000000000 Si 0.1986584000000000 0.8013416000000000 0.2500000000000000 Si 0.3013416000000000 0.3013416000000000 -0.0000000000000000 Si 0.8935685900000000 0.7613864500000000 0.3201084900000000 O 0.1064314100000000 0.2386135500000000 0.8201084900000000 O 0.7613864500000000 0.8935685900000000 0.6798915100000000 O 0.2613854500000000 0.6064314100000000 0.0701084900000000 O 0.2386135500000000 0.1064314100000000 0.1798915100000000 O 0.3935685900000000 0.7386135500000000 0.4298915100000000 O 0.6064314100000000 0.2613854500000000 0.9298915100000000 O 0.7386135500000000 0.3935685900000000 0.5701084900000000 O
No output files have been received yet.