======================================================================================================= 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 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps ['C', 'N', 'Ti'] elements: ['C', 'N', 'Ti'] counts: [16, 16, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = -201092.855000 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -180577.844000 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = -159405.548000 New scale = 0.985 ============================== Iteration 4 Current scale = 0.985 Pressure = -135955.700000 New scale = 0.98 ============================== Iteration 5 Current scale = 0.98 Pressure = -109969.221000 New scale = 0.975 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.975 ============================== Iteration 1 Current scale = 0.975 Pressure = -61518.926100 Step reduced to 0.005 New scale = 0.97 ============================== Iteration 2 Current scale = 0.97 Pressure = -32043.391730 New scale = 0.965 ============================== Iteration 3 Current scale = 0.965 Pressure = 3238.651793 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.965 ============================== Iteration 1 Current scale = 0.965 Pressure = 55125.073800 New scale = 0.975 ============================== Iteration 2 Current scale = 0.975 Pressure = 5591.443225 New scale = 0.985 ============================== Iteration 3 Current scale = 0.985 Pressure = -70766.484000 Step reduced to 0.005 New scale = 0.98 ============================== Iteration 4 Current scale = 0.98 Pressure = -23161.570180 New scale = 0.975 ============================== Iteration 5 Current scale = 0.975 Pressure = -18080.274889 New scale = 0.97 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.97 ============================== Iteration 1 Current scale = 0.97 Pressure = 140402.532000 New scale = 0.98 ============================== Iteration 2 Current scale = 0.98 Pressure = 50437.867030 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 38520.914380 New scale = 1.0 ============================== Iteration 4 Current scale = 1.0 Pressure = 20860.110713 New scale = 1.01 ============================== Iteration 5 Current scale = 1.01 Pressure = -42422.183690 Step reduced to 0.005 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/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 = 6626.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6601.9059807181102 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: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 37923.571100 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 3760.064890 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/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 = 9723.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.5565755591488 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 28556.747760 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 5647.837700 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -17065.152650 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -6091.003270 New scale = 1.0250000000000004 ============================== Iteration 5 Current scale = 1.0250000000000004 Pressure = 17146.106820 Step reduced to 0.0025 New scale = 1.0275000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12804.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12743.658291422726 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 39883.412800 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 11935.951290 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = -486.292450 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17734.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17735.263793295639 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -16506.310700 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -16655.995750 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = 4170.657565 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17741.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17738.862079562048 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 11552.796450 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -32641.111560 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 1848.073770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 8610.725380 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -14239.295740 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = 5461.063115 Step reduced to 0.0025 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = -13681.860940 Step reduced to 0.00125 New scale = 1.0387500000000005 ============================== Iteration 5 Current scale = 1.0387500000000005 Pressure = -7292.776195 New scale = 1.0375000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 3842.484360 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -12309.754320 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 9259.181670 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = 5178.462780 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = 4079.983351 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 11678.596810 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = 1299.086880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -8129.289590 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -7002.518980 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = 4434.444523 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3236.60 K Uncertainty = 407.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3234.9680114582361 408.28212656080950 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -20623.784050 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = -16820.052170 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = -18785.618730 New scale = 1.0225000000000009 ============================== Iteration 4 Current scale = 1.0225000000000009 Pressure = -4893.957280 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 9 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 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2945.45 K Uncertainty = 450.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2943.4000604820112 451.59607538056849 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 1 3 4 4000 0 4 4 4400 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 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -7629.857410 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 2 Current scale = 1.0100000000000002 Pressure = 27596.733140 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 1443.272990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 983.563010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 25841.468430 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -23711.838800 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = -266.276090 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: 1.0225000000000009 ============================== Iteration 1 Current scale = 1.0225000000000009 Pressure = 8185.672938 New scale = 1.0325000000000009 ============================== Iteration 2 Current scale = 1.0325000000000009 Pressure = -18288.693830 Step reduced to 0.005 New scale = 1.027500000000001 ============================== Iteration 3 Current scale = 1.027500000000001 Pressure = 4436.597700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.027500000000001 ============================== Iteration 1 Current scale = 1.027500000000001 Pressure = -10721.867930 Step reduced to 0.005 New scale = 1.022500000000001 ============================== Iteration 2 Current scale = 1.022500000000001 Pressure = -853.087520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.022500000000001 ============================== Iteration 1 Current scale = 1.022500000000001 Pressure = -302.100050 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 9 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 | 3 | 1 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3387.42 K Uncertainty = 158.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3386.6695931632798 157.23914268445822 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 1 3 4 4000 0 4 4 4400 0 1 1 current fit 1 3386.6695931632798 157.23914268445822 possibilities: current fit 1 3386.2428089167661 157.14390378037956 possibilities: 500.00000000000000 2 0 2 1 3385.7579334637248 157.67928451941881 1000.0000000000000 2 0 2 1 3385.5759265829074 157.22131692695285 1000.0000000000000 2 0 2 1 3386.0071541774978 157.39855230697708 1500.0000000000000 2 0 2 1 3386.2777351727932 156.56048493119434 1500.0000000000000 2 0 2 1 3386.4156056258280 157.29461629566933 2000.0000000000000 2 0 2 1 3387.0786293694227 155.60833708809309 2000.0000000000000 2 0 2 1 3386.5372640064393 156.25016553371125 2800.0000000000000 8 0 8 1 3402.0103735467233 136.64468577106501 2800.0000000000000 7 1 8 1 3344.5618835519749 227.93096393700137 3200.0000000000000 6 2 8 1 3395.6179825635791 140.18936083606968 3200.0000000000000 5 3 8 1 3324.9863468961294 151.99774651649500 3600.0000000000000 2 6 8 1 3377.4597910185166 138.13734117309511 3600.0000000000000 3 5 8 1 3451.6114613984359 164.17445957189088 4000.0000000000000 0 8 8 1 3363.2710968569650 130.83929123036489 4000.0000000000000 1 7 8 1 3422.3757565564974 183.34673141936290 4400.0000000000000 0 2 2 1 3381.2196927570330 149.73955828737104 750.00000000000000 4 0 4 1 3385.2497664776097 156.85520673079677 1250.0000000000000 4 0 4 1 3385.6514756054808 157.92846930253032 1750.0000000000000 4 0 4 1 3386.8479541914840 155.95119138690512 2400.0000000000000 4 0 4 1 3391.0651045193690 148.02587414203396 3000.0000000000000 3 1 4 1 3358.2411807972430 170.48988053500051 3400.0000000000000 2 2 4 1 3391.3262596966160 135.45568828700559 3800.0000000000000 0 4 4 1 3349.3140762626772 125.04861644739618 4200.0000000000000 0 4 4 1 3369.8841525704174 135.11385170123756 === 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 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3800.0000000000000 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 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3800, 3800, 4 Adaptive temp step = 100 3800 Start running job (temp, id) 3800 1000 ... Using closest available scale or default: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = -7810.898701 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 2 Current scale = 1.0325000000000009 Pressure = -2567.494250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1100 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 2339.345730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1200 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 4214.274560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1300 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 16080.858312 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = 5503.069940 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -29159.076150 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 4 Current scale = 1.047500000000001 Pressure = -8887.213300 New scale = 1.042500000000001 ============================== Iteration 5 Current scale = 1.042500000000001 Pressure = 8796.597380 Step reduced to 0.0025 New scale = 1.045000000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 13 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 | 3 | 1 | 4 3600 | 1 | 3 | 4 3800 | 0 | 4 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3349.29 K Uncertainty = 125.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3348.7330301193138 125.36206749827824 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 1 3 4 3800 0 4 4 4000 0 4 4 4400 0 1 1 current fit 1 3348.7330301193138 125.36206749827824 possibilities: current fit 1 3348.8159561402194 125.46317835383209 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 -9.507375 0.128752 1003.910721 10.167341 -2250.902012 -0.00000037 down 1.370e-09 1500/1 -9.356144 0.191792 1495.453665 10.444306 9427.716250 -0.00000260 down 3.060e-08 2000/1 -9.361615 0.257777 2009.949795 10.234654 55791.639800 -0.00001039 down 2.800e-08 2800/1 -9.253098 0.366244 2855.695405 10.589300 30803.858515 -0.00004211 down 9.330e-08 2800/2 -9.248460 0.361446 2818.285410 10.573536 33454.000515 -0.00003928 down 6.980e-08 2800/3 -9.213984 0.363036 2830.679800 10.629594 35704.668290 -0.00003241 down 1.200e-07 2800/4 -9.211745 0.366500 2857.689775 10.612065 39854.020100 -0.00003269 down 5.470e-08 3200/1 -8.833278 0.416747 3249.479410 12.425735 -73294.841900 -0.00003778 down 5.650e-06 3200/2 -9.053689 0.423836 3304.759670 11.456926 -46502.249585 -0.00005019 down 2.300e-07 3200/3 -9.093196 0.419668 3272.257240 11.214167 -27439.838800 -0.00004525 down 3.790e-08 3200/4 -9.008861 0.414210 3229.701880 11.494796 -35935.868650 -0.00003996 down 3.840e-07 3600/1 -8.860840 0.469908 3663.994450 12.001413 -37844.524100 -0.00003038 down 3.150e-07 3600/2 -8.495772 0.456023 3555.726065 12.529312 26215.319966 0.00002279 up 4.630e-05 3600/3 -8.517980 0.462943 3609.683555 12.742042 4222.371883 0.00001121 up 2.670e-05 3600/4 -8.412402 0.468199 3650.667080 12.995089 16412.845525 0.00002011 up 1.090e-04 3800/1 -8.382053 0.485779 3787.741370 13.119614 23729.878235 0.00002668 up 8.960e-05 3800/2 -8.386067 0.475749 3709.538180 12.816295 34114.574264 0.00004088 up 8.790e-05 3800/3 -8.347847 0.489257 3814.863530 13.449050 8775.329496 0.00000696 up 1.030e-04 3800/4 -8.337545 0.472398 3683.407585 13.497120 10589.619343 0.00000511 up 1.080e-04 4000/1 -8.289909 0.503499 3925.911310 13.453476 18436.620650 0.00001734 up 1.640e-04 4000/2 -8.291221 0.521010 4062.449645 13.638328 5375.086880 0.00001151 up 1.470e-04 4000/3 -8.278191 0.508464 3964.625900 13.694189 12061.679065 0.00000997 up 1.150e-04 4000/4 -8.296250 0.505531 3941.755125 13.703368 17824.074615 0.00000689 up 1.100e-04 4400/1 -8.213287 0.559801 4364.912470 13.807147 13014.485714 0.00001128 up 1.010e-04 500/1 -9.575020 0.063563 495.616003 9.909491 28981.391425 -0.00000057 down 2.650e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 13 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 | 3 | 1 | 4 3600 | 1 | 3 | 4 3800 | 0 | 4 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3349.34 K Uncertainty = 125.53 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/bce0ed02-d80a-4d28-b198-1eceb5f641ea/C16N16Ti32/Dir_lammps/cost_table.out Collected 100 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 100 Total wall time = 15:36:28 Total seconds = 56188 Total GPU hours = 15.61 ====================================