======================================================================================================= 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: -2.3852099600000001 -4.5395668100000002 8.8927203199999987 6.2429502499999998 -9.0666770999999997 -2.5626442499999995 7.8860101699999996 4.5345842200000002 6.7078075399999992 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.265 11.302 11.302 94.072 79.946 88.282 In UNIT-cell, number of atoms: 2 2 8 total: 12 Inverse Matrix is: -3.8233206408097263E-002 5.5002700438751780E-002 7.1699964954253959E-002 -4.8249478706719279E-002 -6.6933651522474227E-002 3.8394360748024318E-002 7.7566146051453275E-002 -1.9415520537828277E-002 3.8831001522314321E-002 In SUPER-cell, number of atoms: 18 18 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [18, 18, 72] 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 = 17121.940650 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -19574.724000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1722.937170 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 8849.879168 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -25407.856380 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -7539.187570 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 8849.879168 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 919.040310 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 17287.715240 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -17540.883530 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -1485.958280 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 19147.653350 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -11204.723807 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 2673.393226 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6619.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.9830789305233 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 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 81151.621900 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 65091.576200 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = 42150.035900 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = 35206.056300 New scale = 1.0575000000000006 ============================== Iteration 5 Current scale = 1.0575000000000006 Pressure = 12713.708680 New scale = 1.0675000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10841.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10819.797419957515 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 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 52510.381760 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 23406.813800 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = 23192.296600 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = 7232.971000 New scale = 1.0575000000000006 ============================== Iteration 5 Current scale = 1.0575000000000006 Pressure = -6557.238030 Step reduced to 0.005 New scale = 1.0525000000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10852.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10884.288588003974 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 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 2007.351500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 15135.949480 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -14124.708830 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = -904.730210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = -3191.961910 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -14751.994370 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -6632.372260 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -10825.471410 New scale = 1.037500000000001 ============================== Iteration 4 Current scale = 1.037500000000001 Pressure = -3866.084774 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = 13976.305345 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = -17489.440300 Step reduced to 0.005 New scale = 1.042500000000001 ============================== Iteration 3 Current scale = 1.042500000000001 Pressure = 4085.571420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = -10070.016560 Step reduced to 0.005 New scale = 1.0375000000000012 ============================== Iteration 2 Current scale = 1.0375000000000012 Pressure = -6180.817625 New scale = 1.0325000000000013 ============================== Iteration 3 Current scale = 1.0325000000000013 Pressure = -9893.135896 New scale = 1.0275000000000014 ============================== Iteration 4 Current scale = 1.0275000000000014 Pressure = 14441.586930 Step reduced to 0.0025 New scale = 1.0300000000000014 ============================== Iteration 5 Current scale = 1.0300000000000014 Pressure = 15563.861410 New scale = 1.0325000000000013 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2405.01 K Uncertainty = 9734.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2405.0110374152005 9705.0168309052024 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 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 next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 7225.216040 New scale = 1.0775000000000006 ============================== Iteration 2 Current scale = 1.0775000000000006 Pressure = 3789.266940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0775000000000006 ============================== Iteration 1 Current scale = 1.0775000000000006 Pressure = -8229.322790 Step reduced to 0.005 New scale = 1.0725000000000007 ============================== Iteration 2 Current scale = 1.0725000000000007 Pressure = 5176.068180 Step reduced to 0.0025 New scale = 1.0750000000000006 ============================== Iteration 3 Current scale = 1.0750000000000006 Pressure = -2428.917370 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [18, 18, 72] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2387.61 K Uncertainty = 9428.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2387.6059865272000 9449.2078119456692 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 2 2 === 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 next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -1498.835570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -4040.067820 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2497.61 K Uncertainty = 10061.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2497.6108237000003 10082.903900770280 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 === 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 next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = 18739.059500 New scale = 1.0850000000000006 ============================== Iteration 2 Current scale = 1.0850000000000006 Pressure = 10799.890400 New scale = 1.0950000000000006 ============================== Iteration 3 Current scale = 1.0950000000000006 Pressure = 10215.067329 New scale = 1.1050000000000006 ============================== Iteration 4 Current scale = 1.1050000000000006 Pressure = -1935.893290 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2484.75 K Uncertainty = 11842.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2484.7489525731999 11850.323737413470 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 3200 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 next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.1050000000000006 ============================== Iteration 1 Current scale = 1.1050000000000006 Pressure = -2307.997860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.1050000000000006 ============================== Iteration 1 Current scale = 1.1050000000000006 Pressure = -786.214640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.1050000000000006 ============================== Iteration 1 Current scale = 1.1050000000000006 Pressure = 2488.153870 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2479.71 K Uncertainty = 203.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2480.1889717033791 202.09895164820270 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 3200 0 4 4 current fit 1 2480.1889717033791 202.09895164820270 possibilities: current fit 1 2480.9137490109570 202.73241239446699 possibilities: 500.00000000000000 2 0 2 1 2480.3611790397017 203.99303509085399 1000.0000000000000 2 0 2 1 2480.8303621213249 198.49659701920663 1000.0000000000000 2 0 2 1 2480.7703893841622 200.61302610360974 1500.0000000000000 2 0 2 1 2481.6550349947638 190.97701764363399 1500.0000000000000 2 0 2 1 2481.9511036476288 191.39474426636892 2000.0000000000000 8 0 8 1 2508.4260692831735 149.91674654355654 2000.0000000000000 6 2 8 1 2319.2948205398998 10617.543375528090 2400.0000000000000 4 4 8 1 2457.0075090196328 182.30272728602742 2400.0000000000000 5 3 8 1 2537.8122839682710 180.39052113598282 2800.0000000000000 2 6 8 1 2471.4255487383734 176.14675508628426 2800.0000000000000 2 6 8 1 2470.6383287341750 175.35185426943815 3200.0000000000000 0 8 8 1 2446.1370325617995 146.95685574259036 750.00000000000000 4 0 4 1 2481.4393106794960 199.99741567620023 1250.0000000000000 4 0 4 1 2482.4397488229170 184.38764419171744 1750.0000000000000 4 0 4 1 2490.3640159708648 163.46924111894845 2200.0000000000000 3 1 4 1 2484.3177971508776 194.42186616007243 2600.0000000000000 1 3 4 1 2431.7843758106933 157.71674479808016 3000.0000000000000 0 4 4 1 2435.2989195623841 141.66701160583543 === 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 next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.1050000000000006 ============================== Iteration 1 Current scale = 1.1050000000000006 Pressure = -7070.281111 Step reduced to 0.005 New scale = 1.1000000000000008 ============================== Iteration 2 Current scale = 1.1000000000000008 Pressure = -8633.038534 New scale = 1.0950000000000009 ============================== Iteration 3 Current scale = 1.0950000000000009 Pressure = 2260.458100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.0950000000000009 ============================== Iteration 1 Current scale = 1.0950000000000009 Pressure = -916.268432 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.0950000000000009 ============================== Iteration 1 Current scale = 1.0950000000000009 Pressure = -10060.192383 Step reduced to 0.005 New scale = 1.090000000000001 ============================== Iteration 2 Current scale = 1.090000000000001 Pressure = 5160.904970 Step reduced to 0.0025 New scale = 1.092500000000001 ============================== Iteration 3 Current scale = 1.092500000000001 Pressure = -6021.289620 Step reduced to 0.00125 New scale = 1.091250000000001 ============================== Iteration 4 Current scale = 1.091250000000001 Pressure = 1441.122100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.091250000000001 ============================== Iteration 1 Current scale = 1.091250000000001 Pressure = -4588.159620 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e1ba125a-7f26-486e-bb52-9b46e415f4c9/Y2P2O8/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 1 | 3 | 4 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2435.33 K Uncertainty = 142.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2434.9799597799683 141.36457497470252 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 3000 0 4 4 3200 0 4 4 current fit 1 2434.9799597799683 141.36457497470252 possibilities: current fit 1 2434.8550110392989 142.06078897346282 possibilities: 500.00000000000000 2 0 2 1 2435.8438394147092 142.12434456277819 1000.0000000000000 2 0 2 1 2435.2867137542189 141.86133971496608 1000.0000000000000 2 0 2 1 2435.2666756986346 142.43794176745661 1500.0000000000000 2 0 2 1 2437.8874675537982 139.12472757906738 1500.0000000000000 2 0 2 1 2437.1050595932425 139.25085639883554 2000.0000000000000 8 0 8 1 2468.6942645822755 116.90398145789571 2000.0000000000000 6 2 8 1 2271.2076777551647 181.26144485661490 2400.0000000000000 4 4 8 1 2418.4913820815445 121.49323871041450 2400.0000000000000 5 3 8 1 2486.8475834846681 111.82548897659385 2800.0000000000000 2 6 8 1 2447.1297257378842 144.45318597807250 2800.0000000000000 2 6 8 1 2447.8552470173959 143.87418812054486 3000.0000000000000 0 8 8 1 2423.5232680634172 128.42331199552217 3000.0000000000000 1 7 8 1 2452.4589391302247 160.46030074869512 3200.0000000000000 0 8 8 1 2430.2086699582114 131.10507987403048 750.00000000000000 4 0 4 1 2434.8579022610261 141.94788491333145 1250.0000000000000 4 0 4 1 2437.3842402437090 138.85171462514271 1750.0000000000000 4 0 4 1 2449.4896716298681 128.12320876178532 2200.0000000000000 3 1 4 1 2424.5634209875070 121.71892047737083 2600.0000000000000 1 3 4 1 2417.5699949973205 128.99236814190263 2900.0000000000000 0 4 4 1 2416.2562961429671 126.70066954192785 3100.0000000000000 0 4 4 1 2428.3567392910522 129.56175340296409 === 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 next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = 2639.827810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = -7272.649660 Step reduced to 0.005 New scale = 1.0275000000000014 ============================== Iteration 2 Current scale = 1.0275000000000014 Pressure = 9387.394800 Step reduced to 0.0025 New scale = 1.0300000000000014 ============================== Iteration 3 Current scale = 1.0300000000000014 Pressure = 1006.317760 Converged! Now running full trajectory...