======================================================================================================= 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 = 20 *** Generate a supercell from the current unitcell *** The supercell is: 17.027092000000000 1.3640000000000000E-003 11.792268000000000 -10.055571000000000 -3.9656739999999999 17.045580000000001 0.79149299999999978 -19.832413999999996 -3.6662400000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 20.712 20.184 20.184 88.847 94.086 85.915 In UNIT-cell, number of atoms: 4 6 total: 10 Inverse Matrix is: 4.2013892920056035E-002 -2.7866440784695967E-002 5.5750412754771743E-003 -2.7852458181964997E-003 -8.5505423322761176E-003 -4.8712937096930788E-002 2.4136949656109692E-002 4.0237901130919983E-002 -8.0442792052510138E-003 In SUPER-cell, number of atoms: 384 576 total: 960 POSCAR_STRCT atoms = 960 Accepted radius = 20 with 960 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/456a9446-4ad5-4f51-8968-75c2eaf2bee9/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [384, 576] solid atom IDs: 1:960 liquid atom IDs: 961:1920 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 3228.301006 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 35734.2137 Pressure trial 2: scale=1.01 Pressure = -21746.7348 Pressure trial 3: scale=1.0050000000000001 Pressure = 6636.253461 Pressure trial 4: scale=1.0075 Pressure = -8058.95031 Pressure trial 5: scale=1.00625 Pressure = -902.640822 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.00625 Pressure = 103402.1194 Pressure trial 2: scale=1.01625 Pressure = 53942.9212 Pressure trial 3: scale=1.02625 Pressure = 19810.081 Pressure trial 4: scale=1.0362500000000001 Pressure = -8367.967959 Pressure trial 5: scale=1.0312500000000002 Pressure = -1011.927036 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0312500000000002 Pressure = 60444.74389 Pressure trial 2: scale=1.0412500000000002 Pressure = 24962.8734 Pressure trial 3: scale=1.0512500000000002 Pressure = 7466.229 Pressure trial 4: scale=1.0612500000000002 Pressure = -9250.17474 Pressure trial 5: scale=1.0562500000000004 Pressure = -5001.242629 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 2000/1 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 3, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2009.6456680000001 7068.0629361254705 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0.5 0.5 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/1, step_param=1000 Pressure trial 1: scale=1.0562500000000004 Pressure = -18443.3791 Pressure trial 2: scale=1.0512500000000005 Pressure = -10450.6964 Pressure trial 3: scale=1.0462500000000006 Pressure = -4842.18279 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 1994.1655440000000 6807.6547482892292 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0.5 0.5 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/1, step_param=1000 Pressure trial 1: scale=1.0562500000000004 Pressure = -7621.17009 Pressure trial 2: scale=1.0512500000000005 Pressure = -3678.608314 Production: at most 8 blocks of 10000 steps, including the first