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:
6.8772300000000000 4.8618579999999998 -11.921829999999998
-13.532334999999998 4.7042099999999998 -5.8947940000000001
7.5755000000000905E-002 14.331182000000000 5.8983299999999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.597 15.492 15.498 82.432 90.031 89.979
In UNIT-cell, number of atoms: 6 8 total: 14
Inverse Matrix is:
3.2304639898882860E-002 -5.7435436305488148E-002 7.8938207534547770E-003
2.2847321942269658E-002 1.1936470728389924E-002 5.8108807778116389E-002
-5.5927078844825562E-002 -2.8264392288818406E-002 2.8251064884063874E-002
In SUPER-cell, number of atoms: 144 192 total: 336
POSCAR_STRCT atoms = 336
Accepted radius = 14 with 336 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/Dir_lammps
['Co', 'O']
elements: ['Co', 'O']
counts: [144, 192]
solid atom IDs: 1:336
liquid atom IDs: 337:672
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 = -6075.263370
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 13100.512590
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5094.240614
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5994.881660
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -3639.712810
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 68013.660400
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = 39145.436500
New scale = 1.0187499999999998
==============================
Iteration 3
Current scale = 1.0187499999999998
Pressure = 8120.927020
New scale = 1.0287499999999998
==============================
Iteration 4
Current scale = 1.0287499999999998
Pressure = -3257.418670
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0287499999999998
==============================
Iteration 1
Current scale = 1.0287499999999998
Pressure = 24247.874430
New scale = 1.0387499999999998
==============================
Iteration 2
Current scale = 1.0387499999999998
Pressure = 2569.808440
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0387499999999998
==============================
Iteration 1
Current scale = 1.0387499999999998
Pressure = 25203.194700
New scale = 1.0487499999999998
==============================
Iteration 2
Current scale = 1.0487499999999998
Pressure = 10587.433000
New scale = 1.0587499999999999
==============================
Iteration 3
Current scale = 1.0587499999999999
Pressure = 423.926300
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/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 = 7585.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7597.0224641539935
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: 1.0287499999999998
==============================
Iteration 1
Current scale = 1.0287499999999998
Pressure = 8819.629330
New scale = 1.0387499999999998
==============================
Iteration 2
Current scale = 1.0387499999999998
Pressure = -5966.494842
Step reduced to 0.005
New scale = 1.03375
==============================
Iteration 3
Current scale = 1.03375
Pressure = 2591.546193
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/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 = 7611.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7612.6949790676135
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: 1.0287499999999998
==============================
Iteration 1
Current scale = 1.0287499999999998
Pressure = 2117.773400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/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 = 7382.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7384.6683707694556
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: 1.0287499999999998
==============================
Iteration 1
Current scale = 1.0287499999999998
Pressure = 5557.988115
New scale = 1.0387499999999998
==============================
Iteration 2
Current scale = 1.0387499999999998
Pressure = -14297.512778
Step reduced to 0.005
New scale = 1.03375
==============================
Iteration 3
Current scale = 1.03375
Pressure = -9511.943690
New scale = 1.02875
==============================
Iteration 4
Current scale = 1.02875
Pressure = 1053.295790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 283.042040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 1917.784290
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: 1.03375
==============================
Iteration 1
Current scale = 1.03375
Pressure = -368.327736
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.03375
==============================
Iteration 1
Current scale = 1.03375
Pressure = -733.534344
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.03375
==============================
Iteration 1
Current scale = 1.03375
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1182.9929595602257
STD_LMP = 48.9729336593934
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.87866535
PBE_energy_eV_per_atom = -6.54946387
N_solid_PBE = 8
SEM_lammps_solid_PBE = 7.63643444e-03 eV/atom
SEM_PBE_solid = 9.13992402e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.81677121
PBE_energy_eV_per_atom = -6.48291957
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.31522953e-02 eV/atom
SEM_PBE_liquid = 1.35107354e-02 eV/atom
DH_LMP_raw_PBE = 0.06189414 eV/atom
DH_LMP_PBE = 0.01634150 eV/atom
DH_PBE = 0.02099165 eV/atom
STD_DH_LMP_PBE = 1.52084846e-02 eV/atom
STD_DH_PBE = 1.63119031e-02 eV/atom
COV_DH_PBE_LMP = 2.36156112e-04 (eV/atom)^2
Cp_solid_PBE = 3.06638393e-04 eV/atom/K
Cp_liquid_PBE = 3.41221429e-04 eV/atom/K
Cp_avg_PBE = 3.23929911e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.06654430 eV/atom
MT_PBE = 1519.62682786 K
STD_PBE = 467.94352141 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1182.9929595602257
STD_LMP = 48.9729336593934
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.87866535
R2SCAN_energy_eV_per_atom = -9.90138283
N_solid_R2SCAN = 8
SEM_lammps_solid_R2SCAN = 7.63643444e-03 eV/atom
SEM_R2SCAN_solid = 1.38061580e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.81677121
R2SCAN_energy_eV_per_atom = -9.80919916
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.31522953e-02 eV/atom
SEM_R2SCAN_liquid = 2.00539486e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.06189414 eV/atom
DH_LMP_R2SCAN = 0.01634150 eV/atom
DH_R2SCAN = 0.04663103 eV/atom
STD_DH_LMP_R2SCAN = 1.52084846e-02 eV/atom
STD_DH_R2SCAN = 2.43468859e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.37036385e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.06638393e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.41221429e-04 eV/atom/K
Cp_avg_R2SCAN = 3.23929911e-04 eV/atom/K
DeltaT_R2SCAN = 140.62 K
DH_raw_R2SCAN = 0.09218367 eV/atom
MT_R2SCAN = 3375.71125391 K
STD_R2SCAN = 1707.57305083 K
=== DFT corrections end ===
Pressure = 3715.231740
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/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 = 3349.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1184.4100810000000 3347.1334869078760
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: 1.0287499999999998
==============================
Iteration 1
Current scale = 1.0287499999999998
Pressure = -2216.785229
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0287499999999998
==============================
Iteration 1
Current scale = 1.0287499999999998
Pressure = -4829.284003
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0287499999999998
==============================
Iteration 1
Current scale = 1.0287499999999998
Pressure = -2583.240680
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: 1.0387499999999998
==============================
Iteration 1
Current scale = 1.0387499999999998
Pressure = -357.683170
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/f674c688-2000-4497-abe9-187cff340078/Co6O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/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 |00 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1221.58 K
Uncertainty = 124.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1222.0112843106178 126.41980579246118
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: 1.0387499999999998
==============================
Iteration 1
Current scale = 1.0387499999999998
Pressure = 421.284330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0387499999999998
==============================
Iteration 1
Current scale = 1.0387499999999998
Pressure = -2153.667530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0387499999999998
==============================
Iteration 1
Current scale = 1.0387499999999998
Pressure = 1796.696140
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/f674c688-2000-4497-abe9-187cff340078/Co6O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
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 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1183.06 K
Uncertainty = 49.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1182.9544325148863 48.849449580591418
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1182.9544325148863 48.849449580591418
possibilities:
current fit
1 1183.0492491821985 49.002078549917769
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 -5.870508 0.131080 1015.593875 10.569395 1898.582529 -0.00001299 down 2.230e-06 P1 (1)
1000/2 -5.935113 0.130841 1013.738308 10.299533 -4285.210415 -0.00002078 down 8.160e-07 P1 (1)
1000/3 -5.902755 0.133399 1033.554997 10.424153 -3845.244233 -0.00001496 down 1.500e-06 P1 (1)
1000/4 -5.879312 0.130599 1011.859967 10.495532 873.592418 -0.00001347 down 1.650e-06 P1 (1)
1125/1 -5.837235 0.149017 1154.563850 10.789068 -2699.174039 -0.00001051 down 1.720e-06 P1 (1)
1125/2 -5.838453 0.147584 1143.460345 10.765395 -768.940056 -0.00001142 down 2.580e-06 P1 (1)
1125/3 -5.836488 0.146836 1137.662010 10.780348 -6828.181345 -0.00001039 down 4.390e-06 P1 (1)
1125/4 -5.856703 0.148566 1151.068730 10.717854 -15633.663250 -0.00001631 down 1.560e-06 P1 (1)
1250/1 -5.821410 0.165345 1281.067755 10.810577 -6467.731518 -0.00001154 down 5.010e-06 P1 (1)
1250/2 -5.783904 0.161830 1253.834440 11.049625 -8432.661668 -0.00000937 down 3.530e-06 P1 (1)
1250/3 -5.815828 0.163787 1269.002555 10.926615 -14865.645290 -0.00001531 down 2.500e-06 P1 (1)
1250/4 -5.772451 0.163006 1262.945545 11.176807 -13598.754080 -0.00000836 down 4.350e-06 P1 (1)
1375/1 -5.745271 0.179276 1389.004215 11.265139 -11601.569335 -0.00000683 down 5.670e-06 P1 (1)
1375/2 -5.745297 0.180642 1399.587280 11.351454 -11635.973904 -0.00000884 down 5.890e-06 P1 (1)
1375/3 -5.750579 0.178970 1386.634355 11.222588 -6282.844487 -0.00000826 down 3.280e-06 P1 (1)
1375/4 -5.722092 0.178721 1384.707015 11.411535 -7324.589900 -0.00000451 down 7.860e-06 P1 (1)
1500/1 -5.657074 0.194344 1505.751075 11.678142 -371.500686 0.00000346 up 1.030e-05 P1 (1)
2000/1 -5.446887 0.256688 1988.785640 13.142704 13682.888540 0.00000310 up 6.660e-05 P1 (1)
500/1 -6.015176 0.064645 500.861395 10.087957 -11390.921615 0.00000066 up 1.090e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
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 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1182.99 K
Uncertainty = 48.97 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f674c688-2000-4497-abe9-187cff340078/Co6O8/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 53
Total wall time = 4:54:27
Total seconds = 17667
Total GPU hours = 4.91
====================================
Co6 O8 1.0 1.7199500000000001 4.7861669999999998 2.9487230000000002 -0.0243950000000000 -0.0161240000000000 5.9394640000000001 5.0840949999999996 0.0273190000000000 2.9478390000000001 Co O 6 8 direct 0.6250000000000000 0.6250000000000000 0.6250000000000000 Co 0.6250000000000000 0.6250000000000000 0.1250000000000000 Co 0.1250000000000000 0.6250000000000000 0.6250000000000000 Co 0.2540830000000000 0.2415000000000000 0.2541680000000000 Co 0.9959170000000001 0.0085010000000000 0.9958310000000000 Co 0.6250000000000000 0.1250000000000000 0.6250000000000000 Co 0.3894230000000000 0.8447580000000000 0.3899700000000000 O 0.4034980000000000 0.8785610000000000 0.8571250000000000 O 0.3924290000000000 0.3714810000000000 0.8465890000000000 O 0.8465020000000000 0.3714380000000000 0.3928740000000000 O 0.3915460000000000 0.3729280000000000 0.3914900000000000 O 0.8575710000000000 0.8785200000000000 0.4034110000000000 O 0.8605770000000000 0.4052430000000000 0.8600300000000000 O 0.8584540000000001 0.8770720000000000 0.8585100000000000 O
No output files have been received yet.