======================================================================================================= 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: -7.3447990000000001 -7.9330369999999997 1.5117130000000003 5.4240290000000000 -7.9330309999999997 -5.1779539999999997 6.9695330000000002 -3.9656660000000001 8.1260240000000010 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.916 10.916 11.416 77.400 93.425 82.639 In UNIT-cell, number of atoms: 4 6 total: 10 Inverse Matrix is: -6.4819658021797136E-002 4.4588642746897521E-002 4.0470796142489114E-002 -6.1132992691870447E-002 -5.3549859686206215E-002 -2.2749523060776666E-002 2.5760410630737821E-002 -6.4376240448228012E-002 7.7248164739645298E-002 In SUPER-cell, number of atoms: 60 90 total: 150 POSCAR_STRCT atoms = 150 Accepted radius = 11 with 150 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/6264267c-159c-4d3c-9bb2-7db37a6d146e/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] solid atom IDs: 1:150 liquid atom IDs: 151:300 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 = 1802.560076 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 = 31188.2844 Pressure trial 2: scale=1.01 Pressure = -25391.7711 Pressure trial 3: scale=1.0050000000000001 Pressure = 1762.499636 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=1.0050000000000001 Pressure = 38822.6983 Pressure trial 2: scale=1.0150000000000001 Pressure = -13389.54517 Pressure trial 3: scale=1.0100000000000002 Pressure = 25030.6856 Pressure trial 4: scale=1.0125000000000002 Pressure = -1478.23534 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=1.0125000000000002 Pressure = 101844.8365 Pressure trial 2: scale=1.0225000000000002 Pressure = 33513.1656 Pressure trial 3: scale=1.0325000000000002 Pressure = 39904.5511 Pressure trial 4: scale=1.0425000000000002 Pressure = 15580.0049 Pressure trial 5: scale=1.0525000000000002 Pressure = -6701.28107 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6600.9443697580737 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0525000000000002 Pressure = 59825.6962 Pressure trial 2: scale=1.0625000000000002 Pressure = 32799.1328 Pressure trial 3: scale=1.0725000000000002 Pressure = 32085.9698 Pressure trial 4: scale=1.0825000000000002 Pressure = 7079.0443 Pressure trial 5: scale=1.0925000000000002 Pressure = 18563.31304 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2050.4090095999995 10808.654292986243 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0525000000000002 Pressure = 20273.1658 Pressure trial 2: scale=1.0625000000000002 Pressure = 8831.40409 Pressure trial 3: scale=1.0725000000000002 Pressure = 6539.53999 Pressure trial 4: scale=1.0825000000000002 === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/6264267c-159c-4d3c-9bb2-7db37a6d146e/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] solid atom IDs: 1:150 liquid atom IDs: 151:300 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 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, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2050.4090095999995 10813.013890955555 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0525000000000002 Pressure = 29316.7014 Pressure trial 2: scale=1.0625000000000002 Pressure = 17343.1657 Pressure trial 3: scale=1.0725000000000002 Pressure = 4583.72188 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2049.8939384000000 10841.696147676730 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0525000000000002 Pressure = 21669.4669 Pressure trial 2: scale=1.0625000000000002 Pressure = -21945.734744 Pressure trial 3: scale=1.0575000000000003 Pressure = -647.63893 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0575000000000003 Pressure = -1102.99749 Production: at most 8 blocks of 10000 steps, including the first === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/6264267c-159c-4d3c-9bb2-7db37a6d146e/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] solid atom IDs: 1:150 liquid atom IDs: 151:300 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 2/1 usable completed; 2 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 2/1 usable completed; 2 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2034.0722972999999 10739.318484710037 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 0 2 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0575000000000003 Pressure = -13607.026392 Pressure trial 2: scale=1.0525000000000004 Pressure = -15476.201136 Pressure trial 3: scale=1.0475000000000005 Pressure = 18216.0549 Pressure trial 4: scale=1.0500000000000005 Pressure = 15085.4513 Pressure trial 5: scale=1.0525000000000004 Pressure = -690.6237 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0525000000000004 Pressure = 859.0104 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0725000000000002 Pressure = 12714.63129 Pressure trial 2: scale=1.0825000000000002 Pressure = -4436.35143 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0825000000000002 Pressure = 1174.6553 Production: at most 8 blocks of 10000 steps, including the first === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/6264267c-159c-4d3c-9bb2-7db37a6d146e/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] solid atom IDs: 1:150 liquid atom IDs: 151:300 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2029.2887159693000 4227.2188115262943 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 2 2 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0825000000000002 Pressure = -16677.909874 Pressure trial 2: scale=1.0775000000000003 Pressure = -3057.037562 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0775000000000003 Pressure = 9080.2204 Pressure trial 2: scale=1.0875000000000004 Pressure = -5691.97427 Pressure trial 3: scale=1.0825000000000005 Pressure = -9628.8604 Pressure trial 4: scale=1.0775000000000006 Pressure = -2882.547 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Initial scan stopped at 2400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2197.6849581456281 107.96215031400283 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.6849581456281 107.96215031400283 possibilities: current fit 0 2197.6849581456281 107.96215031400283 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2000.0000000000000 K 2200, 2200, 4 Adaptive temp step = 100 2200 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/1, step_param=1000 Pressure trial 1: scale=1.0525000000000004 Pressure = 24091.581 Pressure trial 2: scale=1.0625000000000004 Pressure = 27287.7027 Pressure trial 3: scale=1.0725000000000005 Pressure = 4742.41691 Production: at most 8 blocks of 10000 steps, including the first