=======================================================================================================
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -22.357270100000001
-11.606924579999999 9.5015505699999991 0.0000000000000000
11.606924579999999 9.5015505699999991 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
22.357 15.000 15.000 101.392 90.000 90.000
In UNIT-cell, number of atoms: 12 48 total: 60
Inverse Matrix is:
0.0000000000000000 -4.3077733171589201E-002 4.3077733171589201E-002
0.0000000000000000 5.2622989933736687E-002 5.2622989933736687E-002
-4.4728179940000813E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 72 288 total: 360
POSCAR_STRCT atoms = 360
Accepted radius = 14 with 360 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps
['Ti', 'F']
elements: ['Ti', 'F']
counts: [72, 288]
solid atom IDs: 1:360
liquid atom IDs: 361:720
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 = 32581.338100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 20824.170720
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 14946.023100
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 9075.844020
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 3495.156570
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 12858.887500
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 6194.398810
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 6297.194460
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 3488.334450
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 10597.934500
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 6989.615100
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 6415.495970
New scale = 1.1
==============================
Iteration 4
Current scale = 1.1
Pressure = 455.055990
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 5981.333300
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 4864.047000
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2294.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2288.2778000956241
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -4118.991120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2085.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2088.2627728990888
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 790.421080
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 377.56 K
Uncertainty = 1738.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1739.1411874861476
250 1 0 1
375 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1617.913850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 545.447610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 97.115622
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 415.27275847564374
STD_LMP = 21.97192183472218
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.34978502
PBE_energy_eV_per_atom = -6.31124999
N_solid_PBE = 8
SEM_lammps_solid_PBE = 5.29375508e-04 eV/atom
SEM_PBE_solid = 5.31578006e-04 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.34299757
PBE_energy_eV_per_atom = -6.30411588
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 3.58646051e-04 eV/atom
SEM_PBE_liquid = 6.10954676e-04 eV/atom
DH_LMP_raw_PBE = 0.00678745 eV/atom
DH_LMP_PBE = -0.00054127 eV/atom
DH_PBE = -0.00019462 eV/atom
STD_DH_LMP_PBE = 6.39425851e-04 eV/atom
STD_DH_PBE = 8.09839980e-04 eV/atom
COV_DH_PBE_LMP = 4.73571259e-07 (eV/atom)^2
Cp_solid_PBE = 1.70847734e-04 eV/atom/K
Cp_liquid_PBE = 2.07408901e-04 eV/atom/K
Cp_avg_PBE = 1.89128318e-04 eV/atom/K
DeltaT_PBE = 38.75 K
DH_raw_PBE = 0.00713410 eV/atom
MT_PBE = 149.31444617 K
STD_PBE = 465.57466476 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 415.27275847564374
STD_LMP = 21.97192183472218
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.34978502
R2SCAN_energy_eV_per_atom = -8.58132524
N_solid_R2SCAN = 8
SEM_lammps_solid_R2SCAN = 5.29375508e-04 eV/atom
SEM_R2SCAN_solid = 1.12301030e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.34299757
R2SCAN_energy_eV_per_atom = -8.57176476
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 3.58646051e-04 eV/atom
SEM_R2SCAN_liquid = 1.74633955e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.00678745 eV/atom
DH_LMP_R2SCAN = -0.00054127 eV/atom
DH_R2SCAN = 0.00223175 eV/atom
STD_DH_LMP_R2SCAN = 6.39425851e-04 eV/atom
STD_DH_R2SCAN = 2.07625961e-03 eV/atom
COV_DH_R2SCAN_LMP = 7.52151522e-07 (eV/atom)^2
Cp_solid_R2SCAN = 1.70847734e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.07408901e-04 eV/atom/K
Cp_avg_R2SCAN = 1.89128318e-04 eV/atom/K
DeltaT_R2SCAN = 38.75 K
DH_raw_R2SCAN = 0.00956048 eV/atom
MT_R2SCAN = -1712.22985743 K
STD_R2SCAN = 3207.47369216 K
=== DFT corrections end ===
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 5831.111320
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -446.714691
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -3542.052630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -1251.908280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 395.25 K
Uncertainty = 55.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 395.09679814899511 55.746154071122433
250 1 0 1
375 3 1 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -4374.313984
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -4206.065480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2718.350300
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 399.44 K
Uncertainty = 38.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 399.81781434414700 38.664280365589896
250 4 0 4
375 3 1 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 399.81781434414700 38.664280365589896
possibilities:
current fit
0 399.81781434414700 38.664280365589896
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 437.50000000000000 K
next job: 8 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
437, 437, 4
Adaptive temp step = 100
437
Start running job (temp, id) 437 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1200.851813
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1029.857030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -420.241964
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1979.977111
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 8
Adaptive temp step = 100
375
Start running job (temp, id) 375 1400 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -432.604720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1497.609245
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -733.205823
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1700 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 409.304446
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 7 | 1 | 8
437 | 1 | 3 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 415.07 K
Uncertainty = 21.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 415.18214091364780 21.809222920150710
250 4 0 4
375 7 1 8
437 1 3 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 415.18214091364780 21.809222920150710
possibilities:
current fit
1 415.14328064793131 21.851451979589996
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -6.249435 0.128489 995.416994 19.584336 12907.071850 0.00000036 up 8.700e-05 P1 (1)
1500/1 -6.196749 0.193538 1499.358445 20.993734 14367.521235 -0.00000122 down 1.560e-04 P1 (1)
2000/1 -6.145398 0.259601 2011.152450 21.334427 17656.271250 -0.00000122 down 2.100e-04 P1 (1)
250/1 -6.367684 0.032152 249.082109 17.000723 2279.608666 -0.00000024 down 2.780e-06 P1 (1)
250/2 -6.366563 0.032379 250.841053 16.786171 1068.902325 0.00000004 up 3.460e-07 P1 (1)
250/3 -6.366520 0.032347 250.594563 17.004056 1499.377914 -0.00000011 down 2.890e-06 P1 (1)
250/4 -6.368324 0.032009 247.978493 16.841610 571.297125 -0.00000019 down 1.900e-06 P1 (1)
375/1 -6.351496 0.048564 376.227194 17.638587 2006.734635 -0.00000082 down 1.670e-06 P1 (1)
375/2 -6.351873 0.048171 373.181927 17.557798 3597.611912 -0.00000091 down 2.270e-06 P1 (1)
375/3 -6.351577 0.048192 373.345050 17.523736 2620.223395 -0.00000022 down 1.030e-05 P1 (1)
375/4 -6.350494 0.048451 375.354824 17.351197 4129.469958 -0.00000038 down 2.160e-06 P1 (1)
375/5 -6.349638 0.048813 378.158274 17.558039 3306.915118 -0.00000039 down 4.370e-07 P1 (1)
375/6 -6.351193 0.048745 377.635356 17.197036 3869.188575 -0.00000046 down 9.210e-07 P1 (1)
375/7 -6.349020 0.048246 373.767197 17.500070 3244.461486 -0.00000009 down 2.910e-06 P1 (1)
375/8 -6.350319 0.048408 375.024856 17.391024 3605.483604 -0.00000017 down 1.560e-06 P1 (1)
437/1 -6.340580 0.055931 433.301508 17.798008 3035.565191 -0.00000040 down 1.470e-07 P1 (1)
437/2 -6.337409 0.056375 436.740683 17.702614 5103.443344 0.00000050 up 1.030e-05 P1 (1)
437/3 -6.338678 0.056375 436.742592 17.666298 4369.741552 0.00000003 up 4.730e-06 P1 (1)
437/4 -6.340342 0.056142 434.938324 17.990015 3780.002205 -0.00000040 down 5.920e-06 P1 (1)
500/1 -6.328664 0.064426 499.113304 18.037348 4888.711605 -0.00000015 down 1.380e-05 P1 (1)
500/2 -6.330801 0.064447 499.274690 18.299067 3300.520406 -0.00000072 down 9.940e-06 P1 (1)
500/3 -6.329403 0.064648 500.835595 18.360649 4533.727505 0.00000014 up 8.860e-06 P1 (1)
500/4 -6.329384 0.064237 497.650855 18.178788 5862.744775 0.00000041 up 1.460e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 7 | 1 | 8
437 | 1 | 3 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 415.27 K
Uncertainty = 21.97 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/cost_table.out
Collected 58 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 58
Total wall time = 4:13:44
Total seconds = 15224
Total GPU hours = 4.23
====================================
Job lease expired while running. Marked failed and abandoned.
Ti12 F48 1.0 3.8689748599999998 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 9.5015505699999991 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.3572701000000009 Ti F 12 48 direct 0.2500000000000000 0.6482696999999999 0.5738795900000000 Ti 0.7500000000000000 0.3517303000000000 0.4261204100000000 Ti 0.7500000000000000 0.1482697000000000 0.9261204100000000 Ti 0.2500000000000000 0.8517303000000001 0.0738795900000000 Ti 0.2500000000000000 0.4461041900000000 0.0983944500000000 Ti 0.7500000000000000 0.5538958100000000 0.9016055500000000 Ti 0.7500000000000000 0.9461041900000000 0.4016055500000000 Ti 0.2500000000000000 0.0538958100000000 0.5983944500000000 Ti 0.2500000000000000 0.8018298800000000 0.7357255800000000 Ti 0.7500000000000000 0.1981701200000000 0.2642744200000000 Ti 0.7500000000000000 0.3018298800000000 0.7642744200000000 Ti 0.2500000000000000 0.6981701200000000 0.2357255800000000 Ti 0.2500000000000000 0.6425089500000000 0.0700291800000000 F 0.7500000000000000 0.3574910500000000 0.9299708200000000 F 0.7500000000000000 0.1425089500000000 0.4299708200000000 F 0.2500000000000000 0.8574910500000000 0.5700291800000000 F 0.2500000000000000 0.6377677000000000 0.4953313100000000 F 0.7500000000000000 0.3622323000000000 0.5046686900000000 F 0.7500000000000000 0.1377677000000000 0.0046686900000000 F 0.2500000000000000 0.8622323000000000 0.9953313100000000 F 0.2500000000000000 0.9238245700000000 0.7946392300000000 F 0.7500000000000000 0.0761754300000000 0.2053607700000000 F 0.7500000000000000 0.4238245700000000 0.7053607700000000 F 0.2500000000000000 0.5761754300000000 0.2946392300000000 F 0.2500000000000000 0.3039575300000000 0.7721780100000000 F 0.7500000000000000 0.6960424700000000 0.2278219900000000 F 0.7500000000000000 0.8039575300000000 0.7278219900000000 F 0.2500000000000000 0.1960424700000000 0.2721780100000000 F 0.2500000000000000 0.3352407800000000 0.4211189000000000 F 0.7500000000000000 0.6647592200000000 0.5788811000000000 F 0.7500000000000000 0.8352407800000000 0.0788811000000000 F 0.2500000000000000 0.1647582200000000 0.9211189000000000 F 0.2500000000000000 0.1158282000000000 0.5241973900000000 F 0.7500000000000000 0.8841718000000000 0.4758026100000000 F 0.7500000000000000 0.6158282000000000 0.9758026100000000 F 0.2500000000000000 0.3841718000000000 0.0241973900000000 F 0.2500000000000000 0.0311642800000000 0.0902604600000000 F 0.7500000000000000 0.9688357200000000 0.9097395400000000 F 0.7500000000000000 0.5311642800000000 0.4097395400000000 F 0.2500000000000000 0.4688357200000000 0.5902604600000000 F 0.2500000000000000 0.8099294500000001 0.1607276300000000 F 0.7500000000000000 0.1900705500000000 0.8392723700000000 F 0.7500000000000000 0.3099294500000000 0.3392723700000000 F 0.2500000000000000 0.6900705499999999 0.6607276300000000 F 0.2500000000000000 0.9631238100000000 0.3992722300000000 F 0.7500000000000000 0.0368761900000000 0.6007277700000000 F 0.7500000000000000 0.4631238100000000 0.1007277700000000 F 0.2500000000000000 0.5368761900000000 0.8992722300000000 F 0.2500000000000000 0.8582252900000000 0.2753760100000000 F 0.7500000000000000 0.1417747100000000 0.7246239900000000 F 0.7500000000000000 0.3582252900000000 0.2246239900000000 F 0.2500000000000000 0.6417747100000000 0.7753760100000000 F 0.2500000000000000 0.2142014900000000 0.6371727700000001 F 0.7500000000000000 0.7857985100000000 0.3628272300000000 F 0.7500000000000000 0.7142014900000000 0.8628272299999999 F 0.2500000000000000 0.2857985100000000 0.1371727700000000 F 0.2500000000000000 0.5448130000000000 0.1765279500000000 F 0.7500000000000000 0.4551860000000000 0.8234720500000000 F 0.7500000000000000 0.0448130000000000 0.3234720500000000 F 0.2500000000000000 0.9551870000000000 0.6765279500000000 F
No output files have been received yet.