======================================================================================================= 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: 16 16 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: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps ['K', 'Li', 'Cl'] elements: ['K', 'Li', 'Cl'] counts: [16, 16, 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 = 23624.604200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 17498.122000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 12005.497710 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 8833.367356 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 6286.982980 New scale = 1.05 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 11476.226320 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 10012.690450 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 7746.182510 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 4830.371070 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 13649.117140 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 11200.766100 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 9850.002700 New scale = 1.11 ============================== Iteration 4 Current scale = 1.11 Pressure = 8343.020740 New scale = 1.12 ============================== Iteration 5 Current scale = 1.12 Pressure = 6488.309340 New scale = 1.1300000000000001 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1300000000000001 ============================== Iteration 1 Current scale = 1.1300000000000001 Pressure = 10616.849960 New scale = 1.1400000000000001 ============================== Iteration 2 Current scale = 1.1400000000000001 Pressure = 9030.012030 New scale = 1.15 ============================== Iteration 3 Current scale = 1.15 Pressure = 8128.120650 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = 7189.660940 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 6870.520700 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/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 = 2290.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2288.7803932368802 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 198.444200 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/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 = 2083.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2089.1780668174965 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1361.843950 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/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 = 1738.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1732.7850657638473 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1469.260030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1223.128125 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1955.744678 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2861.073420 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 = 2539.136968 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 = 1273.847624 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 3 | 1 | 4 500 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 428.33 K Uncertainty = 885.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 428.33470000000000 884.85617192712141 250 1 0 1 375 3 1 4 500 1 3 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: 1 MD duplicate(s) at 750.00000000000000 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -551.738511 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1322.339479 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -576.029328 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 = 100 500 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 6772.560430 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 5394.564400 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 3085.106050 Converged! Now running full trajectory... Completed! ============================== 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 3 | 1 | 4 500 | 1 | 3 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 548.19 K Uncertainty = 356.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 549.02638675100309 357.61238553723763 250 4 0 4 375 3 1 4 500 1 3 4 750 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 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: 1 MD duplicate(s) at 625.00000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 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 = 100 500 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2060.705783 Converged! Now running full trajectory... Completed! ============================== 625, 625, 1 Adaptive temp step = 100 625 Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 3 | 1 | 4 500 | 1 | 3 | 4 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 446.87 K Uncertainty = 75.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 446.75320938639919 76.543661309887199 250 4 0 4 375 3 1 4 500 1 3 4 625 0 1 1 750 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 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 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 = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1174.094140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1230.757060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1420.852081 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 3 | 1 | 4 500 | 1 | 3 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 425.41 K Uncertainty = 45.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 425.59330247858946 45.873502361424123 250 4 0 4 375 3 1 4 500 1 3 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 425.59330247858946 45.873502361424123 possibilities: current fit 1 425.64357158165194 45.789768733239782 possibilities: 250.00000000000000 8 0 8 1 428.75663015931531 42.387013646894729 375.00000000000000 6 2 8 1 427.99379755105332 39.751105306258090 375.00000000000000 5 3 8 1 406.46888092035374 40.959926415742238 500.00000000000000 2 6 8 1 424.19110929757551 41.177776423449146 500.00000000000000 3 5 8 1 445.17382517632046 47.386626242496526 625.00000000000000 0 8 8 1 418.81331444398262 38.936490474569482 625.00000000000000 1 7 8 1 434.57837867987649 51.162305539630204 750.00000000000000 0 2 2 1 424.38836721514394 43.645515010036327 750.00000000000000 0 2 2 1 424.45868388753883 43.863050129992672 1000.0000000000000 0 2 2 1 424.70095687166378 44.362609001574143 1000.0000000000000 0 2 2 1 425.11954845689451 44.478649655142874 1500.0000000000000 0 2 2 1 425.46667853138007 44.910195000026555 1500.0000000000000 0 2 2 1 425.30742937426470 44.743763940385215 2000.0000000000000 0 2 2 1 425.31149120050048 44.962880958112237 312.50000000000000 3 1 4 1 410.69982806041094 47.580037503926064 437.50000000000000 2 2 4 1 429.26843810798846 39.546782032300364 562.50000000000000 0 4 4 1 415.30978217285241 37.649880557334647 687.50000000000000 0 4 4 1 420.94767560698017 40.112398239970673 875.00000000000000 0 4 4 1 423.33171787103282 41.843979564377229 1250.0000000000000 0 4 4 1 424.07456044192986 42.665359585653945 1750.0000000000000 0 4 4 1 424.48244204307764 43.260533030463861 === 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 2 MD duplicate(s) at 750.00000000000000 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 = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 750, 750, 2 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3258.153453 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 3 | 1 | 4 500 | 1 | 3 | 4 625 | 0 | 4 | 4 750 | 0 | 2 | 2 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 424.26 K Uncertainty = 44.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 424.05936672495721 44.037081087270082 250 4 0 4 375 3 1 4 500 1 3 4 625 0 4 4 750 0 2 2 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 424.05936672495721 44.037081087270082 possibilities: current fit 1 424.23446151130423 43.830313069118617 possibilities: 250.00000000000000 8 0 8 1 427.42207916418505 40.956188119085141 375.00000000000000 6 2 8 1 426.26320318915083 37.618630657720225 375.00000000000000 5 3 8 1 404.46897271531270 38.301672002420723 500.00000000000000 2 6 8 1 423.99358724474990 40.158842866913766 500.00000000000000 3 5 8 1 443.64419386003925 45.147988152612818 625.00000000000000 0 8 8 1 418.53738200506046 38.625535187926879 625.00000000000000 1 7 8 1 432.77186705906621 49.330859605686250 750.00000000000000 0 4 4 1 422.29815251536490 41.478059401412061 750.00000000000000 0 4 4 1 422.30586026558467 41.503280525065549 1000.0000000000000 0 2 2 1 423.88472724821389 43.060685115350239 1000.0000000000000 0 2 2 1 423.94380141760035 43.201781529041170 1500.0000000000000 0 2 2 1 424.04594200380211 43.444829486142936 1500.0000000000000 0 2 2 1 423.83327762550766 43.264768489344988 2000.0000000000000 0 2 2 1 423.99897457622478 43.648531965169056 312.50000000000000 3 1 4 1 407.74162257518890 44.198938119189911 437.50000000000000 2 2 4 1 428.03800740301466 37.720135256227891 562.50000000000000 0 4 4 1 415.13579994911356 36.997571616054010 687.50000000000000 0 4 4 1 420.62385065682099 39.396203213693958 875.00000000000000 0 4 4 1 422.47669082116028 41.034895092440252 1250.0000000000000 0 4 4 1 423.48461592825754 41.856040576728539 1750.0000000000000 0 4 4 1 423.70635444762252 42.331460463590631 === 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 562.50000000000000 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 = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 562, 562, 4 Adaptive temp step = 100 562 Start running job (temp, id) 562 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 5264.289180 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 4040.150485 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 562 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1954.601232 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 562 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2705.512530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 562 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2608.424708 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 3 | 1 | 4 500 | 1 | 3 | 4 562 | 0 | 4 | 4 625 | 0 | 4 | 4 750 | 0 | 2 | 2 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 414.93 K Uncertainty = 37.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 414.99927338572866 37.137758858081767 250 4 0 4 375 3 1 4 500 1 3 4 562 0 4 4 625 0 4 4 750 0 2 2 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 414.99927338572866 37.137758858081767 possibilities: current fit 1 415.06931490247950 37.093930313104309 possibilities: 250.00000000000000 8 0 8 1 417.70498573555113 34.747207474014942 375.00000000000000 6 2 8 1 416.82894168611222 29.822230413932996 375.00000000000000 5 3 8 1 396.76490940550258 31.346370810139167 500.00000000000000 2 6 8 1 418.13035297983100 36.128355217862598 500.00000000000000 3 5 8 1 433.53376944614553 38.462080717727218 562.00000000000000 0 8 8 1 411.48633939236856 34.168103733553231 562.00000000000000 1 7 8 1 421.33471365346270 40.208707616800126 625.00000000000000 0 8 8 1 413.56095551307453 35.064924232171244 625.00000000000000 0 8 8 1 413.49833795967049 35.118080046546154 750.00000000000000 0 4 4 1 414.79676667119867 36.399180538996625 750.00000000000000 0 4 4 1 414.75014579522605 36.561936622723692 1000.0000000000000 0 2 2 1 415.21646144034139 36.982285097203309 1000.0000000000000 0 2 2 1 415.06443562175014 36.914596443602484 1500.0000000000000 0 2 2 1 415.16713885133220 36.819151978973359 1500.0000000000000 0 2 2 1 415.12560271309684 36.775772859958813 2000.0000000000000 0 2 2 1 415.21292524574125 36.864820753831992 312.50000000000000 3 1 4 1 395.29084266975485 35.027237323258639 437.50000000000000 2 2 4 1 421.77339106252640 31.745679479482067 531.00000000000000 0 4 4 1 409.06034632085374 33.496971824306939 593.50000000000000 0 4 4 1 412.50269985661441 34.746133104774501 687.50000000000000 0 4 4 1 414.32466145159515 35.635886880971213 875.00000000000000 0 4 4 1 415.12221339762687 36.057321412189964 1250.0000000000000 0 4 4 1 415.30859390495391 36.382649199152283 1750.0000000000000 0 4 4 1 415.32744547526079 36.754359019757793 === 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 500.00000000000000 K next job: 4 MD duplicate(s) at 562.00000000000000 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 = 100 500 500, 500, 4 Adaptive temp step = 100 500 562, 562, 4 Adaptive temp step = 100 562 375, 375, 8 Adaptive temp step = 100 375 Start running job (temp, id) 375 1400 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1526.843402 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1500 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2155.050974 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1600 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2900.313875 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1700 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1783.581660 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 7 | 1 | 8 500 | 1 | 3 | 4 562 | 0 | 4 | 4 625 | 0 | 4 | 4 750 | 0 | 2 | 2 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 437.58 K Uncertainty = 28.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 437.66545544433444 28.454135559379484 250 4 0 4 375 7 1 8 500 1 3 4 562 0 4 4 625 0 4 4 750 0 2 2 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 437.66545544433444 28.454135559379484 possibilities: current fit 1 437.60662116449924 28.383066626947553 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 -3.340882 0.128393 1001.112214 34.783286 2129.481566 0.00000216 up 3.730e-05 1500/1 -3.261939 0.195151 1521.638140 38.329390 2597.730448 0.00000036 up 1.210e-04 2000/1 -3.186834 0.255192 1989.796470 40.718008 5560.341585 0.00000195 up 2.550e-04 250/1 -3.475923 0.032325 252.042920 31.143783 -2157.104930 0.00000019 up 2.400e-07 250/2 -3.479468 0.032365 252.360001 29.846632 -758.800982 -0.00000103 down 5.900e-07 250/3 -3.476010 0.031864 248.450994 31.051771 -868.992626 -0.00000020 down 2.200e-07 250/4 -3.479163 0.032551 253.807452 30.361821 -828.139918 -0.00000021 down 2.220e-06 375/1 -3.461888 0.048163 375.539210 31.191441 -1742.484805 0.00000062 up 1.040e-07 375/2 -3.456877 0.047131 367.495374 31.447437 -2029.156374 0.00000033 up 5.810e-07 375/3 -3.462136 0.048118 375.189071 31.517743 -2264.665320 0.00000008 up 2.090e-07 375/4 -3.461702 0.048172 375.612932 31.328721 -1805.820324 -0.00000011 down 4.000e-06 375/5 -3.460894 0.048561 378.639297 31.957449 -661.784591 -0.00000054 down 2.620e-07 375/6 -3.456957 0.047493 370.313245 31.853186 -1368.156890 0.00000128 up 1.350e-06 375/7 -3.455070 0.047267 368.553242 31.634820 -2918.629652 0.00000166 up 1.300e-06 375/8 -3.462036 0.048388 377.296173 31.301048 -1317.047360 -0.00000068 down 1.910e-06 500/1 -3.434507 0.063832 497.710746 31.975944 -563.316847 0.00000230 up 4.800e-06 500/2 -3.433662 0.064455 502.568997 32.216909 -1130.217522 0.00000222 up 6.880e-06 500/3 -3.436325 0.064094 499.753407 32.338922 -1445.950655 0.00000073 up 1.720e-06 500/4 -3.434997 0.063504 495.160334 31.677528 -1415.081015 0.00000155 up 4.590e-06 562/1 -3.425253 0.072142 562.506160 32.614581 -6.406682 0.00000137 up 8.240e-06 562/2 -3.422567 0.071337 556.229273 32.781523 -346.751575 0.00000299 up 5.600e-06 562/3 -3.425940 0.071180 555.004632 32.209857 -561.416637 0.00000230 up 6.440e-06 562/4 -3.426518 0.072589 565.997245 32.823587 301.693519 0.00000083 up 1.410e-05 625/1 -3.407797 0.079216 617.667864 33.436517 -168.334813 0.00000242 up 1.560e-05 625/2 -3.415054 0.078872 614.985053 33.139721 -471.737985 0.00000116 up 1.060e-05 625/3 -3.415448 0.080246 625.697020 32.965918 293.071685 0.00000169 up 5.100e-06 625/4 -3.411517 0.080901 630.808870 32.247107 464.086748 0.00000250 up 1.250e-05 750/1 -3.382554 0.094822 739.351714 34.081665 605.297914 0.00000314 up 1.490e-05 750/2 -3.385679 0.095071 741.294629 34.041664 1303.561312 0.00000169 up 1.640e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 7 | 1 | 8 500 | 1 | 3 | 4 562 | 0 | 4 | 4 625 | 0 | 4 | 4 750 | 0 | 2 | 2 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 437.60 K Uncertainty = 28.53 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/c4bb05e9-30fc-4b7e-9402-0bb9b886ad60/K16Li16Cl32/Dir_lammps/cost_table.out Collected 76 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 29 Total log files (incl. subruns) = 76 Total wall time = 6:20:26 Total seconds = 22826 Total GPU hours = 6.34 ====================================