======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -11.400000000000000 0.0000000000000000 11.400000000000000 0.0000000000000000 11.400000000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.400 11.400 11.400 90.000 90.000 90.000 In UNIT-cell, number of atoms: 8 24 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.7719298245614030E-002 0.0000000000000000 8.7719298245614030E-002 -0.0000000000000000 -8.7719298245614030E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 8 24 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps ['K', 'Li', 'Cl'] elements: ['K', 'Li', 'Cl'] counts: [8, 24, 32] 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 = 6081.259140 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 4901.211606 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 19089.154400 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 14731.891460 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 11552.958230 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = 9481.375140 New scale = 1.05 ============================== Iteration 5 Current scale = 1.05 Pressure = 7690.478720 New scale = 1.06 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 14001.663590 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 12064.846310 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 8278.500620 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 8534.305220 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 5771.850720 New scale = 1.11 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 9898.312640 New scale = 1.12 ============================== Iteration 2 Current scale = 1.12 Pressure = 5823.845780 New scale = 1.1300000000000001 ============================== Iteration 3 Current scale = 1.1300000000000001 Pressure = 5741.140039 New scale = 1.1400000000000001 ============================== Iteration 4 Current scale = 1.1400000000000001 Pressure = 4901.006790 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/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 = 2282.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2282.6359860816983 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -1703.691165 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/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 = 2089.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2088.3558564367681 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 1456.860359 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/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 = 1738.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1743.5123267571282 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 1150.049881 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 106.311700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 1372.504679 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2154.010051 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2818.593024 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 4018.582206 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/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 = 395.37 K Uncertainty = 56.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 395.11865233005256 56.112291991763428 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -1300.790304 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -1969.296533 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -335.686253 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 /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/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 = 399.62 K Uncertainty = 38.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 399.83629515971364 38.544122006861379 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 1 399.83629515971364 38.544122006861379 possibilities: current fit 0 399.83629515971364 38.544122006861379 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 1767.691885 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 824.619884 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2368.578675 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1300 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3772.399617 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 872.437849 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1500 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2344.711619 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1600 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 1457.660194 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1700 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -212.198078 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 7 | 1 | 8 437 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 459.82 K Uncertainty = 52.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 460.02377617571977 52.751809909658462 250 4 0 4 375 7 1 8 437 3 1 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 460.02377617571977 52.751809909658462 possibilities: current fit 1 459.98508785181895 52.573024184266281 possibilities: 250.00000000000000 8 0 8 1 457.61438628746083 47.170998667152752 375.00000000000000 14 2 16 1 462.24266114401905 52.807104852338995 375.00000000000000 14 2 16 1 462.28619889849909 52.429281999766353 437.00000000000000 6 2 8 1 475.51614681411201 61.282897939842137 437.00000000000000 3 5 8 1 422.98704038460426 21.889891694005705 500.00000000000000 0 8 8 1 434.94070216176755 20.815019885414916 500.00000000000000 3 5 8 1 609.99271008704488 292.87495457243136 1000.0000000000000 0 2 2 1 455.04833754553914 42.606532877639900 1000.0000000000000 0 2 2 1 455.25857470870307 42.889882893356962 1500.0000000000000 0 2 2 1 456.25877868599753 44.807191868717972 1500.0000000000000 0 2 2 1 456.28477247327959 44.783925023314104 2000.0000000000000 0 2 2 1 456.91071786683204 45.878522280150470 312.50000000000000 3 1 4 1 556.85230996661937 260.58890631611638 406.00000000000000 3 1 4 1 461.57719275421420 51.830776523369188 468.50000000000000 1 3 4 1 443.99200264979174 28.477805711228559 750.00000000000000 0 4 4 1 446.53052935769762 29.216050409301740 1250.0000000000000 0 4 4 1 450.97897909239009 35.045643410909399 1750.0000000000000 0 4 4 1 452.37863986662211 37.139931139667759 === 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 437.00000000000000 K next job: 4 MD duplicate(s) at 437.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 2 MD duplicate(s) at 1000.0000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 437, 437, 4 Adaptive temp step = 100 437 437, 437, 4 Adaptive temp step = 100 437 500, 500, 4 Adaptive temp step = 100 500 1000, 1000, 2 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4583.095600 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 7 | 1 | 8 437 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 455.30 K Uncertainty = 43.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 455.17391071672290 42.921925567292284 250 4 0 4 375 7 1 8 437 3 1 4 500 0 4 4 1000 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 455.17391071672290 42.921925567292284 possibilities: current fit 1 454.91988221144999 42.748760576176984 possibilities: 250.00000000000000 8 0 8 1 454.43726267633764 40.752504998823746 375.00000000000000 14 2 16 1 457.50568369977168 43.663811419030502 375.00000000000000 14 2 16 1 457.52481212471446 43.622571668894430 437.00000000000000 6 2 8 1 468.29396462274769 46.591037447654905 437.00000000000000 3 5 8 1 422.66457516453863 21.233050559075210 500.00000000000000 0 8 8 1 434.83305894288031 20.608263112978349 500.00000000000000 3 5 8 1 551.50098259570041 207.30816723242674 1000.0000000000000 0 4 4 1 450.81360847647034 35.025503221881770 1000.0000000000000 0 4 4 1 450.75995254732186 34.839377770682681 1500.0000000000000 0 2 2 1 453.46366451540371 39.410089799920797 1500.0000000000000 0 2 2 1 453.27495888547895 39.164958435792528 2000.0000000000000 0 2 2 1 453.75419808320970 39.847408542532321 312.50000000000000 3 1 4 1 508.17887198280096 187.41547208875707 406.00000000000000 3 1 4 1 456.60013427852221 42.195488057483644 468.50000000000000 1 3 4 1 443.08949058922173 26.797679249055811 750.00000000000000 0 4 4 1 446.13026388567971 28.530202660966243 1250.0000000000000 0 4 4 1 449.71265761525848 33.285025578966831 1750.0000000000000 0 4 4 1 450.89525321193742 34.898333790666165 === 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 437.00000000000000 K next job: 4 MD duplicate(s) at 437.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 8 MD duplicate(s) at 500.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 437, 437, 4 Adaptive temp step = 100 437 437, 437, 4 Adaptive temp step = 100 437 500, 500, 4 Adaptive temp step = 100 500 500, 500, 8 Adaptive temp step = 100 500 Start running job (temp, id) 500 1400 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3292.849489 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1500 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2006.054375 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1600 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3261.906970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1700 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 4308.242290 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 7 | 1 | 8 437 | 3 | 1 | 4 500 | 0 | 8 | 8 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 434.79 K Uncertainty = 20.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 434.74357498567701 20.653334515755787 250 4 0 4 375 7 1 8 437 3 1 4 500 0 8 8 1000 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 434.74357498567701 20.653334515755787 possibilities: current fit 1 434.72964367842900 20.596651484439153 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 -3.406259 0.129272 1007.964973 31.137353 2091.439737 0.00000320 up 1.010e-04 1000/2 -3.414088 0.127287 992.492326 31.108031 1725.807120 0.00000203 up 5.770e-05 1500/1 -3.323468 0.191449 1492.777715 34.553630 3221.527821 0.00000158 up 1.230e-04 2000/1 -3.252205 0.256554 2000.415845 37.063513 4296.416259 -0.00000016 down 2.740e-04 250/1 -3.549890 0.032685 254.851671 25.793744 -480.275531 -0.00000112 down 3.930e-07 250/2 -3.551322 0.032005 249.547789 26.592761 -840.394150 -0.00000170 down 3.240e-07 250/3 -3.549879 0.031989 249.427625 26.816082 -1586.835713 -0.00000024 down 1.720e-06 250/4 -3.550827 0.032043 249.845562 27.804004 -2478.961025 -0.00000042 down 1.210e-07 375/1 -3.535827 0.047839 373.011386 27.531916 -182.947844 -0.00000103 down 2.250e-06 375/2 -3.531586 0.048265 376.337571 27.331411 110.559092 -0.00000062 down 6.720e-06 375/3 -3.532080 0.048256 376.265818 27.392195 -215.646114 -0.00000073 down 1.680e-06 375/4 -3.530471 0.048168 375.575311 27.360687 -1421.480549 0.00000067 up 5.860e-07 375/5 -3.534512 0.047713 372.030320 27.613560 -1592.385963 -0.00000047 down 5.310e-07 375/6 -3.522882 0.047045 366.821850 27.291743 -418.947866 0.00000102 up 2.970e-06 375/7 -3.533086 0.047736 372.206013 27.439731 -1366.936769 -0.00000040 down 2.540e-06 375/8 -3.533899 0.048627 379.154229 26.555108 -794.171962 -0.00000140 down 9.160e-07 437/1 -3.519355 0.055261 430.885535 27.351255 -713.809753 0.00000206 up 1.450e-07 437/2 -3.522873 0.056647 441.691999 26.911643 1064.085144 -0.00000162 down 2.840e-06 437/3 -3.522153 0.055768 434.839897 27.448533 -1006.859187 -0.00000007 down 8.920e-07 437/4 -3.526644 0.055817 435.217467 27.775847 -1859.683262 0.00000022 up 5.150e-06 500/1 -3.511715 0.064598 503.688465 27.970554 -1506.650641 -0.00000028 down 3.550e-06 500/2 -3.510814 0.064738 504.780350 27.859301 1157.094180 -0.00000047 down 9.410e-06 500/3 -3.512329 0.064545 503.276976 27.512233 216.023885 0.00000007 up 3.980e-06 500/4 -3.505731 0.063458 494.799879 28.129458 -1619.894596 0.00000179 up 3.370e-06 500/5 -3.510079 0.062993 491.172078 27.975463 372.781879 -0.00000005 down 1.080e-05 500/6 -3.510056 0.063516 495.251754 28.104045 -198.586303 0.00000070 up 3.880e-06 500/7 -3.509001 0.064142 500.134955 28.074780 -911.310618 0.00000054 up 6.230e-06 500/8 -3.510595 0.062765 489.395511 28.538682 -769.619198 0.00000066 up 5.100e-06 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 7 | 1 | 8 437 | 3 | 1 | 4 500 | 0 | 8 | 8 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 434.76 K Uncertainty = 20.70 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/e39de39b-f935-4d48-84d2-d036455dfe55/K8Li24Cl32/Dir_lammps/cost_table.out Collected 68 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 68 Total wall time = 6:44:53 Total seconds = 24293 Total GPU hours = 6.75 ====================================