======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 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 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps ['C', 'B', 'Hf'] elements: ['C', 'B', 'Hf'] 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 = -2437.817950 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 28106.077700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -21844.468900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 3631.394753 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 22087.369400 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -23894.957600 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -993.587165 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 27753.454520 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -15900.819260 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 6135.592728 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 1085.267840 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/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 = 6615.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.0982824708508 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 34562.693650 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 11423.524580 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -38390.976400 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -19589.318270 New scale = 1.0275000000000005 ============================== Iteration 5 Current scale = 1.0275000000000005 Pressure = -3716.329328 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9748.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9738.8487673758700 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 29941.521300 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -6068.940173 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = 10069.002943 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = -1252.268400 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14289.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14300.729841973236 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 10435.538800 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -18986.175842 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = 1630.318500 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14374.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14403.059593960219 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -5855.727080 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 2 Current scale = 1.0225000000000006 Pressure = 21614.539600 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = 1389.430050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 7721.761530 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -21679.506260 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = -11264.481190 New scale = 1.0250000000000008 ============================== Iteration 4 Current scale = 1.0250000000000008 Pressure = 13592.328156 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 5 Current scale = 1.0275000000000007 Pressure = 13402.766867 New scale = 1.0300000000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -15725.259916 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 2 Current scale = 1.0250000000000008 Pressure = -2252.455531 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -3295.505743 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -2765.488720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -4878.208080 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 | 4 | 0 | 4 3200 | 2 | 2 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3200.27 K Uncertainty = 12592.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3200.2671888000004 12646.545462158911 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 3600 0 1 1 === Find next job to run === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 4188.396040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 9386.473910 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -13831.002030 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = 1968.506322 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 18975.041000 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -31950.947900 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = -7771.294780 New scale = 1.040000000000001 ============================== Iteration 4 Current scale = 1.040000000000001 Pressure = 5092.375293 Step reduced to 0.0025 New scale = 1.0425000000000009 ============================== Iteration 5 Current scale = 1.0425000000000009 Pressure = -5969.374969 Step reduced to 0.00125 New scale = 1.041250000000001 Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/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 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3208.28 K Uncertainty = 149.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3209.1458071862830 151.09995877320071 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 3600 0 4 4 current fit 1 3209.1458071862830 151.09995877320071 possibilities: current fit 0 3209.1458071862830 151.09995877320071 possibilities: === Find next job to run === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 8964.731360 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -25860.960960 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = -4949.483977 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = -5281.816160 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 2 Current scale = 1.0325000000000009 Pressure = -3703.532132 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 10924.415030 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = -11524.360080 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 3 Current scale = 1.037500000000001 Pressure = -16863.279230 New scale = 1.032500000000001 ============================== Iteration 4 Current scale = 1.032500000000001 Pressure = 12510.566240 Step reduced to 0.0025 New scale = 1.035000000000001 ============================== Iteration 5 Current scale = 1.035000000000001 Pressure = 6127.314720 New scale = 1.037500000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -8676.429190 Step reduced to 0.005 New scale = 1.032500000000001 ============================== Iteration 2 Current scale = 1.032500000000001 Pressure = 16354.894291 Step reduced to 0.0025 New scale = 1.035000000000001 ============================== Iteration 3 Current scale = 1.035000000000001 Pressure = 18657.670220 New scale = 1.037500000000001 ============================== Iteration 4 Current scale = 1.037500000000001 Pressure = -2266.476370 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 3980.691642 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 420.328121 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 1817.641710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 15605.920500 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -17205.620000 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = -10942.604900 New scale = 1.0325000000000009 ============================== Iteration 4 Current scale = 1.0325000000000009 Pressure = -467.859074 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 8 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 | 4 | 0 | 4 3200 | 6 | 2 | 8 3400 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3417.27 K Uncertainty = 264.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3419.4872331061529 270.95377771558617 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 6 2 8 3400 2 2 4 3600 0 4 4 current fit 1 3419.4872331061529 270.95377771558617 possibilities: current fit 1 3417.4344142771774 265.65065644147506 possibilities: 500.00000000000000 2 0 2 1 3418.5318808489137 269.08488413272403 1000.0000000000000 2 0 2 1 3417.3404628236663 265.79389647882238 1000.0000000000000 2 0 2 1 3417.3687887520914 265.40186598689445 1500.0000000000000 2 0 2 1 3411.2757028862570 251.11327037153319 1500.0000000000000 2 0 2 1 3411.7298700201827 250.46746144969836 2000.0000000000000 2 0 2 1 3402.6224980157135 228.39648599470254 2000.0000000000000 2 0 2 1 3402.8509516142099 227.01136386970450 2800.0000000000000 8 0 8 1 3367.8235190876435 125.25129248434695 2800.0000000000000 7 1 8 1 3313.7208056671102 9580.0513284922581 3200.0000000000000 12 4 16 1 3430.9829888367917 260.50058728057093 3200.0000000000000 12 4 16 1 3431.5859550354548 260.23066342580279 3400.0000000000000 4 4 8 1 3428.6824730470548 251.37978056432365 3400.0000000000000 3 5 8 1 3331.2353835671443 101.84679595730564 3600.0000000000000 0 8 8 1 3317.9112019906784 73.319348975142205 750.00000000000000 4 0 4 1 3416.0336088869603 262.30118061389635 1250.0000000000000 4 0 4 1 3408.2181682960754 243.17484818805647 1750.0000000000000 4 0 4 1 3393.6895760676916 204.74403232151062 2400.0000000000000 4 0 4 1 3375.2646445609730 152.82585567036182 3000.0000000000000 3 1 4 1 3303.6623106358211 2494.4345175930553 3300.0000000000000 2 2 4 1 3388.5074411845462 209.91988704369288 3500.0000000000000 1 3 4 1 3351.7964915172793 109.95944985232052 === Find next job to run === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 8 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3400, 3400, 4 Adaptive temp step = 100 3400 3400, 3400, 4 Adaptive temp step = 100 3400 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 8 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1400 ... Using scale from current temperature folder: 1.041250000000001 ============================== Iteration 1 Current scale = 1.041250000000001 Pressure = -10648.665820 Step reduced to 0.005 New scale = 1.036250000000001 ============================== Iteration 2 Current scale = 1.036250000000001 Pressure = 1358.875430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1500 ... Using scale from current temperature folder: 1.036250000000001 ============================== Iteration 1 Current scale = 1.036250000000001 Pressure = 15523.993010 New scale = 1.046250000000001 ============================== Iteration 2 Current scale = 1.046250000000001 Pressure = -11633.921910 Step reduced to 0.005 New scale = 1.0412500000000011 ============================== Iteration 3 Current scale = 1.0412500000000011 Pressure = 567.277147 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1600 ... Using scale from current temperature folder: 1.0412500000000011 ============================== Iteration 1 Current scale = 1.0412500000000011 Pressure = 2602.251102 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1700 ... Using scale from current temperature folder: 1.0412500000000011 ============================== Iteration 1 Current scale = 1.0412500000000011 Pressure = 5951.719460 New scale = 1.0512500000000011 ============================== Iteration 2 Current scale = 1.0512500000000011 Pressure = -23248.500360 Step reduced to 0.005 New scale = 1.0462500000000012 ============================== Iteration 3 Current scale = 1.0462500000000012 Pressure = -13906.617640 New scale = 1.0412500000000013 ============================== Iteration 4 Current scale = 1.0412500000000013 Pressure = -14135.237454 New scale = 1.0362500000000014 ============================== Iteration 5 Current scale = 1.0362500000000014 Pressure = 23744.102800 Step reduced to 0.0025 New scale = 1.0387500000000014 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 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 | 4 | 0 | 4 3200 | 6 | 2 | 8 3400 | 2 | 2 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3318.33 K Uncertainty = 73.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3318.1074855370716 73.372804646502530 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 6 2 8 3400 2 2 4 3600 0 8 8 current fit 1 3318.1074855370716 73.372804646502530 possibilities: current fit 1 3318.3297330790351 73.279580882799181 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 -9.498794 0.127745 996.061089 13.686003 1441.616899 -0.00000040 down 6.570e-09 P1 (1) 1500/1 -9.430406 0.193667 1510.069705 13.864065 -1279.932660 0.00000010 up 3.470e-08 P1 (1) 2000/1 -9.348670 0.259754 2025.364415 14.008537 6250.689897 -0.00000258 down 6.570e-08 P1 (1) 2800/1 -9.176011 0.358831 2797.895975 14.568379 -9406.537221 -0.00000451 down 5.640e-08 P1 (1) 2800/2 -9.134818 0.358857 2798.095220 14.679491 -1485.316448 0.00000248 up 2.450e-07 P1 (1) 2800/3 -9.236406 0.359297 2801.531430 14.302082 10736.658626 -0.00000575 down 1.660e-08 P1 (1) 2800/4 -9.168273 0.356805 2782.097805 14.636216 -5375.449430 0.00000036 up 2.320e-08 P1 (1) 3200/1 -8.882012 0.411536 3208.851580 15.123776 1613.525796 0.00002009 up 9.190e-06 P1 (1) 3200/2 -9.057814 0.406662 3170.843185 14.943588 -4654.822315 -0.00000466 down 6.730e-07 P1 (1) 3200/3 -9.047253 0.420321 3277.345640 14.907132 -2002.711979 -0.00000107 down 1.160e-07 P1 (1) 3200/4 -8.990519 0.412272 3214.587705 14.967344 -957.308683 0.00000257 up 3.180e-06 P1 (1) 3200/5 -8.901927 0.411344 3207.354815 15.223719 -1288.644380 0.00001273 up 1.920e-06 P1 (1) 3200/6 -9.024996 0.405267 3159.970145 14.971920 3288.046874 0.00000109 up 8.680e-08 P1 (1) 3200/7 -9.022556 0.412419 3215.731410 14.845229 229.600048 0.00000160 up 9.000e-07 P1 (1) 3200/8 -9.015295 0.402336 3137.112230 14.889060 -5901.681115 0.00001127 up 2.270e-06 P1 (1) 3400/1 -8.707000 0.430359 3355.614570 15.497879 6627.132365 0.00002874 up 1.670e-05 P1 (1) 3400/2 -8.915473 0.430385 3355.819830 15.181986 150.033873 0.00001574 up 7.320e-07 P1 (1) 3400/3 -8.812961 0.428354 3339.983170 15.295643 12374.577065 0.00002344 up 1.170e-05 P1 (1) 3400/4 -8.918158 0.436464 3403.220945 15.144689 -2612.596883 0.00000555 up 1.310e-07 P1 (1) 3600/1 -8.592475 0.453177 3533.537380 15.955392 5221.694119 0.00003071 up 4.970e-05 P1 (1) 3600/2 -8.592987 0.457597 3567.996705 15.891908 5925.310184 0.00003472 up 3.840e-05 P1 (1) 3600/3 -8.561319 0.458446 3574.615815 15.979472 3774.413501 0.00002827 up 1.870e-05 P1 (1) 3600/4 -8.563182 0.457549 3567.624460 16.004061 3483.750007 0.00002149 up 5.340e-05 P1 (1) 3600/5 -8.598405 0.456154 3556.746890 15.922156 2271.282723 0.00002641 up 6.840e-05 P1 (1) 3600/6 -8.591682 0.463203 3611.710920 16.058175 -2664.341512 0.00001349 up 5.160e-05 P1 (1) 3600/7 -8.589405 0.461059 3594.996675 15.817475 7866.743044 0.00003116 up 3.140e-05 P1 (1) 3600/8 -8.693559 0.461723 3600.174065 15.599384 7901.822712 0.00001826 up 2.530e-05 P1 (1) 500/1 -9.582711 0.064303 501.387671 13.427113 1651.329391 -0.00000003 down 2.350e-09 Pmm2 (25) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 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 | 4 | 0 | 4 3200 | 6 | 2 | 8 3400 | 2 | 2 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3318.00 K Uncertainty = 73.40 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/40309e89-8b86-47cd-94a7-11a65a9bfb55/C16B16Hf32/Dir_lammps/cost_table.out Collected 105 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 105 Total wall time = 10:35:16 Total seconds = 38116 Total GPU hours = 10.59 ====================================