======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 9.1939069999999994 -1.9267099999999999 9.8114430000000006 6.2563809999999993 11.560260000000000 -3.2704810000000002 -7.5839229999999986 7.7068399999999997 9.8114430000000006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.583 13.545 14.601 87.230 86.621 89.016 In UNIT-cell, number of atoms: 1 1 1 1 total: 4 Inverse Matrix is: 5.1760034082570815E-002 3.5290932329025561E-002 -3.9996389972895632E-002 -1.3658407063691064E-002 6.1462831786609794E-002 3.4146017659227666E-002 5.0737416591456475E-002 -2.1000019787586331E-002 4.4184383829243612E-002 In SUPER-cell, number of atoms: 38 38 38 38 total: 152 POSCAR_STRCT atoms = 152 Accepted radius = 14 with 152 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps ['Cu', 'C', 'S', 'N'] elements: ['Cu', 'C', 'S', 'N'] counts: [38, 38, 38, 38] solid atom IDs: 1:152 liquid atom IDs: 153:304 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 = 14320.217430 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6101.501020 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -103.587910 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 11762.406020 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 6367.199330 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 3230.091009 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1152.535370 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 6971.839592 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 4573.570350 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8270.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8294.1346439344125 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 8617.205960 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 2484.589070 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8220.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8268.7908112767709 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1875.356030 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 758.85 K Uncertainty = 3298.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3301.6797483973569 500 1 0 1 750 1 0 1 875 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5548.312840 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -1346.757856 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -244.003150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1720.954430 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3229.194650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1323.109850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4195.568160 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 596.34 K Uncertainty = 179.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 595.50635669373514 179.68483017103134 500 1 0 1 750 1 3 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -5067.394583 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -745.404990 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 625, 625, 1 Adaptive temp step = 100 625 Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 661.07 K Uncertainty = 136.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 660.15253980504701 138.18433393125076 500 1 0 1 625 1 0 1 750 1 3 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -666.343930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2760.298236 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -603.837047 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 656.70 K Uncertainty = 88.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 657.12742559121068 87.797841591398480 500 1 0 1 625 3 1 4 750 1 3 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -303.033509 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -704.315322 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -2209.122139 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 648.5975500321583 STD_LMP = 58.18292309785694 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 648.5975500321583 STD_LMP = 58.18292309785694 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 3 | 1 | 4 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 640.43 K Uncertainty = 236.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 641.39521593511779 234.98621144648925 500 3 1 4 625 3 1 4 750 1 3 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 300.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 300, 300, 1 Adaptive temp step = 100 300 Start running job (temp, id) 300 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -7007.202545 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -3463.571878 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 1 | 0 | 1 500 | 3 | 1 | 4 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 635.59 K Uncertainty = 108.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.56467603141380 108.55811649651945 300 1 0 1 500 3 1 4 625 3 1 4 750 1 3 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 Start running job (temp, id) 300 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -3035.068189 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -3501.458197 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -4006.708232 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 640.27 K Uncertainty = 79.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 639.92530430978491 80.005795960461526 300 4 0 4 500 3 1 4 625 3 1 4 750 1 3 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 639.92530430978491 80.005795960461526 possibilities: current fit 1 639.90666079047435 80.115014665640032 possibilities: 300.00000000000000 8 0 8 1 641.84466377088847 73.169004987592345 500.00000000000000 6 2 8 1 637.51972738975894 81.726241180633266 500.00000000000000 7 1 8 1 660.55164864434721 62.431475287989763 625.00000000000000 6 2 8 1 668.63376828283197 78.094024959563370 625.00000000000000 4 4 8 1 604.69576408761475 65.471606064485599 750.00000000000000 2 6 8 1 630.50275104351874 66.866855190780186 750.00000000000000 3 5 8 1 665.35970847370754 90.167534590798624 875.00000000000000 0 8 8 1 620.24327784648892 58.107220778774106 875.00000000000000 1 7 8 1 642.08730539636645 76.072313177884539 1000.0000000000000 0 2 2 1 633.62171629745569 70.647257262607553 1000.0000000000000 0 2 2 1 634.09273075482997 70.427629259153491 1500.0000000000000 0 2 2 1 636.62675995465872 72.581542165559497 1500.0000000000000 0 2 2 1 636.60278752401507 73.060286969308748 2000.0000000000000 0 2 2 1 636.92249571293917 73.886722995260740 400.00000000000000 3 1 4 1 634.66884333661301 134.86750925796471 562.50000000000000 3 1 4 1 650.79374939340960 73.619276103866866 687.50000000000000 2 2 4 1 651.89378462310935 76.846324310534129 812.50000000000000 0 4 4 1 615.75786384840694 57.173321651778913 937.50000000000000 0 4 4 1 623.37222277898570 59.001552755235828 1250.0000000000000 0 4 4 1 630.12112574400032 62.807379176515454 1750.0000000000000 0 4 4 1 632.68764037456492 64.986573122946169 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 2 MD duplicate(s) at 1000.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 2 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3369.121090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 633.81 K Uncertainty = 70.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 633.79356732901249 70.708236546262441 300 4 0 4 500 3 1 4 625 3 1 4 750 1 3 4 875 0 4 4 1000 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 633.79356732901249 70.708236546262441 possibilities: current fit 1 633.58756884264540 70.664347064604982 possibilities: 300.00000000000000 8 0 8 1 636.69559050827490 66.167139626219893 500.00000000000000 6 2 8 1 628.23866986667531 68.614660534876677 500.00000000000000 7 1 8 1 655.48918731457422 56.811782609609061 625.00000000000000 6 2 8 1 660.88765140815838 65.097372556339565 625.00000000000000 4 4 8 1 601.70880806943308 60.249234350938160 750.00000000000000 2 6 8 1 627.83473728167564 62.572592889813855 750.00000000000000 3 5 8 1 656.30116141677718 76.285126778443512 875.00000000000000 0 8 8 1 619.68525271003932 56.418404189296808 875.00000000000000 1 7 8 1 637.56712305056840 70.955951096119009 1000.0000000000000 0 4 4 1 627.81116674304167 62.221845771746679 1000.0000000000000 0 4 4 1 627.67609662462803 62.059664664093560 1500.0000000000000 0 2 2 1 632.32256744985170 66.928903173539823 1500.0000000000000 0 2 2 1 632.16891035825961 67.047977307787519 2000.0000000000000 0 2 2 1 632.37217464987259 67.840783127321487 400.00000000000000 3 1 4 1 612.75650830392817 96.015485460582909 562.50000000000000 3 1 4 1 643.17743515173447 62.767314657188003 687.50000000000000 2 2 4 1 646.33766432097491 67.070715619178529 812.50000000000000 0 4 4 1 615.19859331521275 55.502222792460763 937.50000000000000 0 4 4 1 622.55934496082136 57.195821593799835 1250.0000000000000 0 4 4 1 627.71092255972428 60.327098203494472 1750.0000000000000 0 4 4 1 630.33934731423881 62.338997160413484 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 936.401705 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1183.780820 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 658.50 K Uncertainty = 100.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 658.02792419965806 100.38537640383244 300 4 0 4 500 3 1 4 625 3 1 4 750 1 3 4 875 0 4 4 1000 1 3 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4900.312980 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 1 | 3 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 649.56 K Uncertainty = 86.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting t temperature and std error: 650.42007277773132 87.157142241033014 300 4 0 4 500 3 1 4 625 3 1 4 750 1 3 4 875 0 4 4 1000 1 3 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.0Pressure = 1356.120880 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 1 | 3 | 4 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 645.25 K Uncertainty = 80.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 645.37126495025154 79.672909995770979 300 4 0 4 500 3 1 4 625 3 1 4 750 1 3 4 875 0 4 4 1000 1 3 4 1125 0 1 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1743.659500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4727.829520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2154.001574 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 19 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 637.11 K Uncertainty = 69.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 637.40346766997641 70.244038076106648 300 4 0 4 500 3 1 4 625 3 1 4 750 1 3 4 875 0 4 4 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 637.40346766997641 70.244038076106648 possibilities: current fit 1 637.65273158386276 70.288059851587178 possibilities: 300.00000000000000 8 0 8 1 641.47111680757985 66.256921160002364 500.00000000000000 6 2 8 1 631.21269442760934 63.541050805972276 500.00000000000000 7 1 8 1 665.79052900733404 57.146273578418871 625.00000000000000 6 2 8 1 662.82256147754288 61.029053230911792 625.00000000000000 4 4 8 1 603.93810681622540 63.221196813378548 750.00000000000000 2 6 8 1 630.07607481985940 65.100556846097533 750.00000000000000 3 5 8 1 654.37382050724511 68.630719649078785 875.00000000000000 0 8 8 1 624.08270750744600 62.251041091728993 875.00000000000000 2 6 8 1 660.57818598476467 78.113091650731732 1000.0000000000000 2 6 8 1 642.49776041127654 73.908023655167938 1000.0000000000000 1 7 8 1 630.40932389794466 63.291791192930056 1125.0000000000000 0 8 8 1 633.59600296647261 64.119413999723378 1125.0000000000000 1 7 8 1 642.67653449248087 76.770905820578093 1250.0000000000000 0 2 2 1 636.82808165857375 68.029170025543394 1250.0000000000000 0 2 2 1 636.15303739130320 68.353753475611015 1500.0000000000000 0 2 2 1 637.02098814881822 69.022895255668672 1500.0000000000000 0 2 2 1 637.10633639143646 68.601567110742138 2000.0000000000000 0 2 2 1 637.14577968145466 69.346192819971378 400.00000000000000 3 1 4 1 602.88503844572256 72.828548644905183 562.50000000000000 3 1 4 1 647.69959533986423 60.222557703117616 687.50000000000000 2 2 4 1 646.52097748689960 64.482865521664536 812.50000000000000 0 4 4 1 618.34532946174386 61.428511073214423 937.50000000000000 0 4 4 1 627.71720006670432 63.040830348960284 1062.5000000000000 0 4 4 1 632.11472036470775 63.639527626857657 1187.5000000000000 0 4 4 1 634.05297711518404 64.518045219945080 1375.0000000000000 0 4 4 1 635.49902330494513 65.389559006412711 1750.0000000000000 0 4 4 1 636.73284595301288 66.250060481760485 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 8 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 500, 500, 8 Adaptive temp step = 100 500 Start running job (temp, id) 500 1400 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 985.334500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1500 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 121.265850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1600 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1215.188310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1700 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -129.706057 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 20 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 6 | 2 | 8 625 | 3 | 1 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 631.15 K Uncertainty = 63.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 630.63880148276212 63.289497203021540 300 4 0 4 500 6 2 8 625 3 1 4 750 1 3 4 875 0 4 4 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 630.63880148276212 63.289497203021540 possibilities: current fit 1 631.51573665364981 63.102402827348563 possibilities: 300.00000000000000 8 0 8 1 633.68185401548328 60.884390832693356 500.00000000000000 12 4 16 1 626.95302819927383 55.723357338334083 500.00000000000000 14 2 16 1 666.73608905094693 52.173214152093209 625.00000000000000 6 2 8 1 654.21312739552843 59.361824868252270 625.00000000000000 4 4 8 1 605.97755040410595 56.012664236362227 750.00000000000000 2 6 8 1 624.98081880373763 57.970338150534324 750.00000000000000 3 5 8 1 647.05596953174336 63.801738497562809 875.00000000000000 0 8 8 1 616.50806926072380 54.267566111371998 875.00000000000000 2 6 8 1 654.58620170960103 71.695457567076900 1000.0000000000000 2 6 8 1 637.50451643003964 65.812539396806372 1000.0000000000000 1 7 8 1 621.51402248045792 55.792926322546506 1125.0000000000000 0 8 8 1 624.19998730320435 56.506752478889702 1125.0000000000000 1 7 8 1 639.44042555331373 68.387905881799028 1250.0000000000000 0 2 2 1 629.35680750160122 61.349854013249029 1250.0000000000000 0 2 2 1 629.22466977842953 60.950545962282163 1500.0000000000000 0 2 2 1 629.96334675317246 61.403128308707068 1500.0000000000000 0 2 2 1 629.64887031560738 61.131103101407319 2000.0000000000000 0 2 2 1 630.28691078500231 61.872047194394348 400.00000000000000 3 1 4 1 609.43943659611739 66.932887651592182 562.50000000000000 3 1 4 1 641.43953542937572 57.237003651200418 687.50000000000000 2 2 4 1 639.93181343909430 59.784895402790411 812.50000000000000 0 4 4 1 612.42475913788769 53.680594016123550 937.50000000000000 0 4 4 1 619.53728230282229 54.997276192191975 1062.5000000000000 0 4 4 1 623.17547162729215 56.092015724073420 1187.5000000000000 0 4 4 1 625.21150695987922 57.160759272996053 1375.0000000000000 0 4 4 1 626.76369830506917 57.857738453370423 1750.0000000000000 0 4 4 1 628.06009272622737 58.935176144791804 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 812.50000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 812, 812, 4 Adaptive temp step = 100 812 Start running job (temp, id) 812 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -240.512991 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 812 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -565.972593 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 812 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -434.361846 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 812 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -394.756021 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 39 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 22 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 6 | 2 | 8 625 | 3 | 1 | 4 750 | 1 | 3 | 4 812 | 2 | 2 | 4 875 | 0 | 4 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 651.58 K Uncertainty = 67.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 652.00575269769979 67.525956594078167 300 4 0 4 500 6 2 8 625 3 1 4 750 1 3 4 812 2 2 4 875 0 4 4 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 652.00575269769979 67.525956594078167 possibilities: current fit 1 651.89609347561839 67.659178710290263 possibilities: 300.00000000000000 8 0 8 1 654.96224198606592 64.482868531883227 500.00000000000000 12 4 16 1 647.64943806380950 60.785304647070788 500.00000000000000 14 2 16 1 687.76422914951775 54.564420459837244 625.00000000000000 6 2 8 1 671.54349283244642 62.887764523944568 625.00000000000000 4 4 8 1 623.13307444917666 61.670658973946196 750.00000000000000 2 6 8 1 641.81006507475854 61.696752549877978 750.00000000000000 5 3 8 1 714.74075057564573 81.229463046132992 812.00000000000000 4 4 8 1 667.83386035080116 69.861771171579022 812.00000000000000 2 6 8 1 630.09348142182546 57.836133683479908 875.00000000000000 0 8 8 1 634.80067779296814 58.360169107461580 875.00000000000000 3 5 8 1 696.24341964666735 87.288769850078651 1000.0000000000000 2 6 8 1 654.49075697415367 67.839747969472938 1000.0000000000000 1 7 8 1 640.78657680356264 59.072773648998776 1125.0000000000000 0 8 8 1 643.70924542445471 59.836581018485731 1125.0000000000000 1 7 8 1 656.65637897909983 70.790723083132704 1250.0000000000000 0 2 2 1 649.47348785556449 64.923484785933667 1250.0000000000000 0 2 2 1 649.76194127178451 65.085991702266668 1500.0000000000000 0 2 2 1 650.17316257152277 65.340561505166974 1500.0000000000000 0 2 2 1 650.07592695810899 65.866187325416249 2000.0000000000000 0 2 2 1 650.83964040013416 65.881894127024069 400.00000000000000 3 1 4 1 630.96804300826500 72.439832694278223 562.50000000000000 3 1 4 1 660.60592657940606 61.791781767792941 687.50000000000000 2 2 4 1 656.80005589506959 63.328541563520439 781.00000000000000 1 3 4 1 644.97074575213594 62.578223974002242 843.50000000000000 1 3 4 1 649.56008329139058 63.814237605066282 937.50000000000000 0 4 4 1 637.79173516848186 58.805530326227455 1062.5000000000000 0 4 4 1 642.34078039787755 59.578163778888168 1187.5000000000000 0 4 4 1 644.75687405435099 60.122519503620886 1375.0000000000000 0 4 4 1 646.67091285937533 60.832677645932215 1750.0000000000000 0 4 4 1 648.23486041331364 61.657080537295194 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 812.00000000000000 K next job: 4 MD duplicate(s) at 812.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 2 MD duplicate(s) at 1250.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 812, 812, 4 Adaptive temp step = 100 812 812, 812, 4 Adaptive temp step = 100 812 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 2 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3299.851390 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 40 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 23 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 6 | 2 | 8 625 | 3 | 1 | 4 750 | 1 | 3 | 4 812 | 2 | 2 | 4 875 | 0 | 4 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 649.91 K Uncertainty = 64.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 649.77019581578350 65.157643832977641 300 4 0 4 500 6 2 8 625 3 1 4 750 1 3 4 812 2 2 4 875 0 4 4 1000 1 3 4 1125 0 4 4 1250 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 649.77019581578350 65.157643832977641 possibilities: current fit 1 649.75672583470543 65.061970459120403 possibilities: 300.00000000000000 8 0 8 1 652.72802356563432 62.558340263622156 500.00000000000000 12 4 16 1 644.57173863213393 58.120554848190324 500.00000000000000 14 2 16 1 685.46378331180756 52.631474223792523 625.00000000000000 6 2 8 1 669.01529776286213 60.460891262262066 625.00000000000000 4 4 8 1 621.47383981859355 59.875751177475536 750.00000000000000 2 6 8 1 641.08279321505393 60.118332871138314 750.00000000000000 5 3 8 1 708.66176681971297 74.503067934633350 812.00000000000000 4 4 8 1 665.61723163768829 66.772167816789718 812.00000000000000 2 6 8 1 629.11169652309593 56.720330074353129 875.00000000000000 0 8 8 1 634.28942758944129 57.251231536540956 875.00000000000000 3 5 8 1 690.94241837279264 80.644675779369408 1000.0000000000000 2 6 8 1 653.40653800325526 66.231350304305380 1000.0000000000000 1 7 8 1 639.42301087340240 57.993616018086804 1125.0000000000000 0 8 8 1 642.35941344430489 58.685207696926490 1125.0000000000000 1 7 8 1 654.86964323853056 68.435340381734321 1250.0000000000000 0 4 4 1 646.57199341249031 61.688642259506700 1250.0000000000000 0 4 4 1 646.52607838895153 61.720244321497468 1500.0000000000000 0 2 2 1 648.68719575403372 63.719429507237052 1500.0000000000000 0 2 2 1 648.50016187447955 63.359459713885357 2000.0000000000000 0 2 2 1 648.93137981794086 63.912553750549577 400.00000000000000 3 1 4 1 626.95168106848007 68.780240422372202 562.50000000000000 3 1 4 1 658.17617009170158 59.525358317032016 687.50000000000000 2 2 4 1 654.56565949865876 61.338729099400460 781.00000000000000 1 3 4 1 643.39533965563714 60.768434942426531 843.50000000000000 1 3 4 1 647.85760148185227 62.740923999090306 937.50000000000000 0 4 4 1 637.66290805541587 57.621931786383691 1062.5000000000000 0 4 4 1 641.40379198100925 58.520487420764255 1187.5000000000000 0 4 4 1 643.58567026492290 58.901217317466113 1375.0000000000000 0 4 4 1 645.47606974279472 59.517063116616093 1750.0000000000000 0 4 4 1 647.04489084999409 60.777988740867961 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 812.00000000000000 K next job: 4 MD duplicate(s) at 812.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 8 MD duplicate(s) at 812.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 812, 812, 4 Adaptive temp step = 100 812 812, 812, 4 Adaptive temp step = 100 812 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 812, 812, 8 Adaptive temp step = 100 812 Start running job (temp, id) 812 1400 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1577.574198 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 812 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -883.472190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 812 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 453.491410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 812 1700 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -404.451070 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 44 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 25 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 6 | 2 | 8 625 | 3 | 1 | 4 750 | 1 | 3 | 4 812 | 4 | 4 | 8 875 | 0 | 4 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 665.39 K Uncertainty = 66.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 665.43777328599435 67.135177831312660 300 4 0 4 500 6 2 8 625 3 1 4 750 1 3 4 812 4 4 8 875 0 4 4 1000 1 3 4 1125 0 4 4 1250 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 665.43777328599435 67.135177831312660 possibilities: current fit 1 665.45007218917056 67.031883220150291 possibilities: 300.00000000000000 8 0 8 1 668.87221573365696 63.873906146950944 500.00000000000000 12 4 16 1 659.67548427049974 60.762408306460031 500.00000000000000 14 2 16 1 700.27538950249721 53.155523743114429 625.00000000000000 6 2 8 1 682.37570936540396 61.893096044785473 625.00000000000000 4 4 8 1 635.11668509694198 63.269971453466638 750.00000000000000 2 6 8 1 654.61411045044224 62.152969060542581 750.00000000000000 5 3 8 1 719.71229058678375 74.618950302642318 812.00000000000000 8 8 16 1 689.09211508563419 68.292869930106718 812.00000000000000 4 12 16 1 628.66852184991933 54.164760344594811 875.00000000000000 0 8 8 1 648.74226620350282 59.011654473695714 875.00000000000000 3 5 8 1 702.49697087486538 80.734565184067392 1000.0000000000000 2 6 8 1 667.02244267200138 66.568859704937893 1000.0000000000000 1 7 8 1 655.15444495306315 59.269090227550215 1125.0000000000000 0 8 8 1 658.06538346028810 60.088576946033349 1125.0000000000000 1 7 8 1 668.27798805604277 69.360207217990094 1250.0000000000000 0 4 4 1 662.21593423914874 63.182945200869469 1250.0000000000000 0 4 4 1 662.12866006370211 63.246550297768550 1500.0000000000000 0 2 2 1 665.00492070934217 64.843189993596880 1500.0000000000000 0 2 2 1 664.28328814270753 65.231491755485379 2000.0000000000000 0 2 2 1 665.11432001934247 65.458734022399113 400.00000000000000 3 1 4 1 643.78961712948637 72.185486755381959 562.50000000000000 3 1 4 1 672.77213411344530 61.472293119014530 687.50000000000000 2 2 4 1 668.19522438205604 63.203764061826739 781.00000000000000 1 3 4 1 657.52426376323672 62.490656751152130 843.50000000000000 1 3 4 1 661.66139620808747 63.710855320902276 937.50000000000000 0 4 4 1 652.12391493583220 59.261178079037030 1062.5000000000000 0 4 4 1 656.63658846616056 59.806625517318999 1187.5000000000000 0 4 4 1 659.11692459166238 60.390741446943920 1375.0000000000000 0 4 4 1 661.21927741789887 60.847756665671255 1750.0000000000000 0 4 4 1 662.96143010694345 62.093549527226266 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 812.00000000000000 K next job: 4 MD duplicate(s) at 812.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 812, 812, 4 Adaptive temp step = 100 812 812, 812, 4 Adaptive temp step = 100 812 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 6100.914710 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 5243.442900 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = -5033.772919 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 4 Current scale = 1.0550000000000002 Pressure = 131.441430 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 45 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 26 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 6 | 2 | 8 625 | 3 | 1 | 4 750 | 1 | 3 | 4 812 | 4 | 4 | 8 875 | 0 | 4 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 664.41 K Uncertainty = 65.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 664.46399504344527 64.939928358840035 300 4 0 4 500 6 2 8 625 3 1 4 750 1 3 4 812 4 4 8 875 0 4 4 1000 1 3 4 1125 0 4 4 1250 0 2 2 1500 0 2 2 2000 0 1 1 current fit 1 664.46399504344527 64.939928358840035 possibilities: current fit 1 664.48275759659884 65.216171372861510 possibilities: 300.00000000000000 8 0 8 1 667.84019047807135 62.516138670937146 500.00000000000000 12 4 16 1 657.50428639800521 59.001194664679893 500.00000000000000 14 2 16 1 698.93590470141203 52.210189359674906 625.00000000000000 6 2 8 1 681.09354771796495 60.052367586043481 625.00000000000000 4 4 8 1 634.50982259930095 61.600311236566434 750.00000000000000 2 6 8 1 654.04685675985274 60.580453180733116 750.00000000000000 5 3 8 1 716.86383917134879 70.477441958526114 812.00000000000000 8 8 16 1 688.10406261668129 66.019365208087294 812.00000000000000 4 12 16 1 629.21515321024140 53.703547272141634 875.00000000000000 0 8 8 1 648.52874283989149 58.165573419154413 875.00000000000000 3 5 8 1 699.10998906954364 76.596923896625100 1000.0000000000000 2 6 8 1 666.77698263460138 65.218987717613686 1000.0000000000000 1 7 8 1 654.64602606305220 58.648526071131130 1125.0000000000000 0 8 8 1 657.64679836606706 59.542351280227116 1125.0000000000000 1 7 8 1 668.18174078102527 67.361336699228886 1250.0000000000000 0 4 4 1 661.56939850868434 61.964872491938834 1250.0000000000000 0 4 4 1 661.54926276097626 62.052789119312195 1500.0000000000000 0 4 4 1 662.51976474902358 62.305392441275721 1500.0000000000000 0 4 4 1 662.57498698337702 62.545418001120787 2000.0000000000000 0 2 2 1 663.53594474910949 63.891276468565742 400.00000000000000 3 1 4 1 640.38925157107553 69.036167238468764 562.50000000000000 3 1 4 1 671.15199200321752 59.539281298061468 687.50000000000000 2 2 4 1 666.88927414661850 61.390226591523543 781.00000000000000 1 3 4 1 657.06551462420180 61.490337377545501 843.50000000000000 1 3 4 1 660.96064258532499 62.518418493378789 937.50000000000000 0 4 4 1 652.31791118350873 58.383301756046571 1062.5000000000000 0 4 4 1 656.46275870228510 59.197463818509831 1187.5000000000000 0 4 4 1 658.43177295571593 59.466048717292118 1375.0000000000000 0 4 4 1 660.84066060836312 60.164992464638459 1750.0000000000000 0 4 4 1 662.03922609739038 60.903733201239866 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 812.00000000000000 K next job: 4 MD duplicate(s) at 812.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 8 MD duplicate(s) at 875.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 812, 812, 4 Adaptive temp step = 100 812 812, 812, 4 Adaptive temp step = 100 812 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 875, 875, 8 Adaptive temp step = 100 875 Start running job (temp, id) 875 1400 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5415.019140 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -1102.308090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -138.229160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1196.026100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1700 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -413.369780 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f990d3b0-65a3-4f41-9cb3-e832a0b20a56/CuCSN/Dir_lammps/summary.out Collected 49 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 30 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 6 | 2 | 8 625 | 3 | 1 | 4 750 | 1 | 3 | 4 812 | 4 | 4 | 8 875 | 0 | 8 | 8 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 648.22 K Uncertainty = 58.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 648.59755003215832 58.182923097856943 300 4 0 4 500 6 2 8 625 3 1 4 750 1 3 4 812 4 4 8 875 0 8 8 1000 1 3 4 1125 0 4 4 1250 0 2 2 1500 0 2 2 2000 0 1 1 current fit 1 648.59755003215832 58.182923097856943 possibilities: current fit 1 648.36842856760700 58.166304880950030 possibilities: 300.00000000000000 8 0 8 1 651.10103361617428 55.636284712700473 500.00000000000000 12 4 16 1 640.99797734530478 50.646386916707954 500.00000000000000 14 2 16 1 682.83067032788097 45.334440376205379 625.00000000000000 6 2 8 1 665.32775867376563 52.698574725235211 625.00000000000000 4 4 8 1 622.93970107277323 55.429052052865764 750.00000000000000 2 6 8 1 642.04597496647693 55.372362773466882 750.00000000000000 5 3 8 1 693.78926882095482 59.685009237753739 812.00000000000000 8 8 16 1 671.56742390024544 59.465731573340030 812.00000000000000 4 12 16 1 622.96712809496830 50.846437082809807 875.00000000000000 0 16 16 1 630.91564814556386 51.001847158843177 875.00000000000000 6 10 16 1 703.89121157757450 73.539470306736618 1000.0000000000000 2 6 8 1 650.76153322518826 59.536187886886680 1000.0000000000000 1 7 8 1 643.23846824121028 54.311708433471850 1125.0000000000000 0 8 8 1 645.65268273756703 54.657862949451719 1125.0000000000000 1 7 8 1 650.74485714913624 61.096414872189541 1250.0000000000000 0 4 4 1 647.38239359645513 56.228184383544345 1250.0000000000000 0 4 4 1 647.91088901661089 56.349383508983564 1500.0000000000000 0 4 4 1 648.19232887069802 56.591950887050530 1500.0000000000000 0 4 4 1 648.27968448211493 56.498369201588737 2000.0000000000000 0 2 2 1 648.68705430786758 57.378539905736886 400.00000000000000 3 1 4 1 621.76948162388635 59.866568512014602 562.50000000000000 3 1 4 1 655.40879151960610 52.184423027231695 687.50000000000000 2 2 4 1 652.82897255086323 54.870252315702309 781.00000000000000 1 3 4 1 644.40826839823592 55.829953501922937 843.50000000000000 1 3 4 1 648.50964582957920 56.759337240358910 937.50000000000000 0 4 4 1 641.09933899145017 54.035964875602474 1062.5000000000000 0 4 4 1 644.51055768296874 54.609095360963600 1187.5000000000000 0 4 4 1 646.25326096811636 55.057813207212710 1375.0000000000000 0 4 4 1 647.82814865540945 55.179314927409763 1750.0000000000000 0 4 4 1 648.55767282441559 55.829614285298611 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 812.00000000000000 K next job: 4 MD duplicate(s) at 812.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 16 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 812, 812, 4 Adaptive temp step = 100 812 812, 812, 4 Adaptive temp step = 100 812 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 500, 500, 16 Adaptive temp step = 100 500 Start running job (temp, id) 500 1800 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2943.550122 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1900 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3939.856880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2000 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3043.141840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1596.165170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02