======================================================================================================= 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: 11.954061070000000 -7.9553390000000002E-002 -8.1197272500000004 6.5484415100000000 -10.001192390000000 8.1197272500000004 -5.5811853600000001 -10.243873920000000 -8.2246148199999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.451 14.451 14.273 90.244 89.756 86.391 In UNIT-cell, number of atoms: 2 6 total: 8 Inverse Matrix is: 5.5610945532628159E-002 2.7740412881523097E-002 -2.7515102943044878E-002 2.8709843324401072E-003 -4.8283425622638196E-002 -5.0502043628825002E-002 -4.1313180498618596E-002 4.1313173405157846E-002 -4.0013611560153609E-002 In SUPER-cell, number of atoms: 32 96 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 14 with 128 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps ['Ir', 'Cl'] elements: ['Ir', 'Cl'] counts: [32, 96] solid atom IDs: 1:128 liquid atom IDs: 129:256 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 = 11366.172670 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 11255.716460 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 9081.433080 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 4156.796120 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 24286.814200 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 21059.184100 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 16737.296500 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 11961.646300 New scale = 1.07 ============================== Iteration 5 Current scale = 1.07 Pressure = 7011.978350 New scale = 1.08 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 6175.951760 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 1164.278350 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 7140.541303 New scale = 1.1 ============================== Iteration 2 Current scale = 1.1 Pressure = 3040.049278 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7598.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7606.6150375563211 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1149.451437 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/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 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7612.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7624.1463936012578 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1590.429020 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/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 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3500.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3498.8813602360901 500 1 0 1 1000 1 0 1 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 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 299.723184 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1518.986279 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -1363.748404 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -25.491110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 5985.258350 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 2552.105390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 916.469991 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 863.84 K Uncertainty = 223.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 863.47275071554589 223.39127713228939 500 1 0 1 1000 2 2 4 1125 0 4 4 1250 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 next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 8786.261841 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 3604.284434 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 750, 750, 1 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 937.81 K Uncertainty = 132.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 938.08463838768159 131.85013087798916 500 1 0 1 750 1 0 1 1000 2 2 4 1125 0 4 4 1250 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 next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 18303.533000 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 12897.299330 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 7353.819440 New scale = 1.07 ============================== Iteration 4 Current scale = 1.07 Pressure = 3047.023779 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 978.00 K Uncertainty = 69.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 977.85274608648274 69.219242548521308 500 1 0 1 750 1 0 1 875 1 0 1 1000 2 2 4 1125 0 4 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 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 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 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5379.152550 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = -1186.326504 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -2756.578194 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -2288.403816 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 907.7430815493365 STD_LMP = 51.87495500067295 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.80790154 PBE_energy_eV_per_atom = -3.79337039 N_solid_PBE = 3 SEM_lammps_solid_PBE = 1.18949579e-03 eV/atom SEM_PBE_solid = 2.80523523e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.82209911 PBE_energy_eV_per_atom = -3.80619984 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 2.56702613e-03 eV/atom SEM_PBE_liquid = 3.08477243e-03 eV/atom DH_LMP_raw_PBE = -0.01419757 eV/atom DH_LMP_PBE = -0.00248286 eV/atom DH_PBE = -0.00111474 eV/atom STD_DH_LMP_PBE = 2.82922664e-03 eV/atom STD_DH_PBE = 4.16955221e-03 eV/atom COV_DH_PBE_LMP = 1.11228373e-05 (eV/atom)^2 Cp_solid_PBE = 3.28620781e-04 eV/atom/K Cp_liquid_PBE = 3.74261823e-04 eV/atom/K Cp_avg_PBE = 3.51441302e-04 eV/atom/K DeltaT_PBE = -33.33 K DH_raw_PBE = -0.01282945 eV/atom MT_PBE = 407.55227069 K STD_PBE = 1097.72625769 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 907.7430815493365 STD_LMP = 51.87495500067295 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.80790154 R2SCAN_energy_eV_per_atom = -17.98761753 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 1.18949579e-03 eV/atom SEM_R2SCAN_solid = 3.66180962e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.82209911 R2SCAN_energy_eV_per_atom = -18.00282531 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 2.56702613e-03 eV/atom SEM_R2SCAN_liquid = 5.90115378e-03 eV/atom DH_LMP_raw_R2SCAN = -0.01419757 eV/atom DH_LMP_R2SCAN = -0.00248286 eV/atom DH_R2SCAN = -0.00349306 eV/atom STD_DH_LMP_R2SCAN = 2.82922664e-03 eV/atom STD_DH_R2SCAN = 6.94495973e-03 eV/atom COV_DH_R2SCAN_LMP = 1.17220593e-05 (eV/atom)^2 Cp_solid_R2SCAN = 3.28620781e-04 eV/atom/K Cp_liquid_R2SCAN = 3.74261823e-04 eV/atom/K Cp_avg_R2SCAN = 3.51441302e-04 eV/atom/K DeltaT_R2SCAN = -33.33 K DH_raw_R2SCAN = -0.01520777 eV/atom MT_R2SCAN = 1277.07496280 K STD_R2SCAN = 2039.94592550 K === DFT corrections end === Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 3 | 4 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 860.99 K Uncertainty = 1932.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 860.98707700000011 1928.6745906800193 500 1 0 1 750 1 0 1 875 1 3 4 1000 2 2 4 1125 0 4 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 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 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 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 5341.238870 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -890.445817 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2425.113400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3554.652837 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/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 ----------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 1 | 3 | 4 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 884.27 K Uncertainty = 83.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 884.38905404398952 83.042467933976127 500 1 0 1 750 4 0 4 875 1 3 4 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 884.38905404398952 83.042467933976127 possibilities: current fit 1 884.00364870472993 83.584633164201819 possibilities: 500.00000000000000 2 0 2 1 888.46757032187020 75.181679595140125 750.00000000000000 8 0 8 1 910.75239963495346 55.354507115050822 750.00000000000000 5 3 8 1 809.12383150000005 1571.3315594992102 875.00000000000000 2 6 8 1 844.29214657712055 84.174948221207572 875.00000000000000 5 3 8 1 943.05767312821854 63.586676740659179 1000.0000000000000 4 4 8 1 904.06448075458616 100.82388205228597 1000.0000000000000 2 6 8 1 860.67726006392570 60.873345322574338 1125.0000000000000 0 8 8 1 874.94525988108876 60.926847923202317 1125.0000000000000 2 6 8 1 923.94261250000000 1861.3433695125773 1250.0000000000000 0 2 2 1 882.24276851137859 73.416229485693322 1250.0000000000000 0 2 2 1 882.42753291446252 73.826999091107680 1500.0000000000000 0 2 2 1 883.69097853696439 75.122643377980069 1500.0000000000000 0 2 2 1 883.74504263838844 75.080419189998906 2000.0000000000000 0 2 2 1 883.74942246597413 76.730245509720262 625.00000000000000 4 0 4 1 897.96460838442101 61.061204922919096 812.50000000000000 2 2 4 1 861.70408132666751 87.920125661247496 937.50000000000000 1 3 4 1 866.34056956769825 73.283185212804440 1062.5000000000000 1 3 4 1 882.47899951312547 82.642949542579245 1187.5000000000000 0 4 4 1 877.65794938578824 61.960701768663974 1375.0000000000000 0 4 4 1 881.93455335456622 63.815921756870765 1750.0000000000000 0 4 4 1 884.07421369396536 67.027541774907647 === 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 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 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 2 MD duplicate(s) at 1250.0000000000000 K 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 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: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3678.088270 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 1 | 3 | 4 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 882.17 K Uncertainty = 74.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 882.06018775164466 73.677792720493102 500 1 0 1 750 4 0 4 875 1 3 4 1000 2 2 4 1125 0 4 4 1250 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 882.06018775164466 73.677792720493102 possibilities: current fit 1 882.26322816090544 73.892805434151299 possibilities: 500.00000000000000 2 0 2 1 884.97945449376118 68.992022036335769 750.00000000000000 8 0 8 1 907.83722605910611 52.012376797534237 750.00000000000000 5 3 8 1 727.27988027470349 259.72702804252248 875.00000000000000 2 6 8 1 845.75083304285351 73.925498104666573 875.00000000000000 5 3 8 1 937.63476197639750 55.632804593422591 1000.0000000000000 4 4 8 1 901.73575201712106 82.986582177248394 1000.0000000000000 2 6 8 1 860.97676558401872 58.730214123942822 1125.0000000000000 0 8 8 1 874.80158953546390 58.996638684119276 1125.0000000000000 2 6 8 1 888.17717549544273 176.44641270731606 1250.0000000000000 0 4 4 1 880.14804837833196 65.118197707023612 1250.0000000000000 0 4 4 1 880.32399977868317 65.157767988914074 1500.0000000000000 0 2 2 1 882.19521456512837 69.685517769124885 1500.0000000000000 0 2 2 1 881.53440631382614 69.532906243671007 2000.0000000000000 0 2 2 1 882.29373984305198 70.599635885307222 625.00000000000000 4 0 4 1 894.81912419596529 57.826978810161712 812.50000000000000 2 2 4 1 858.79675538721142 73.928569354847127 937.50000000000000 1 3 4 1 866.89637454364788 67.555217118648429 1062.5000000000000 1 3 4 1 883.10600153888788 75.754413472086583 1187.5000000000000 0 4 4 1 877.46042583908616 59.586445555674835 1375.0000000000000 0 4 4 1 881.15351015215856 61.706640824575210 1750.0000000000000 0 4 4 1 882.94568129116089 63.966934312045233 === 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 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 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 8 MD duplicate(s) at 750.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 750, 750, 8 Adaptive temp step = 100 750 Start running job (temp, id) 750 1400 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1199.225490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1500 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 6473.245280 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 1348.063003 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1600 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -1200.868040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1700 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1742.603282 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/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 | 1 750 | 8 | 0 | 8 875 | 1 | 3 | 4 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 908.06 K Uncertainty = 52.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 907.77480437673660 52.329470490283441 500 1 0 1 750 8 0 8 875 1 3 4 1000 2 2 4 1125 0 4 4 1250 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 907.77480437673660 52.329470490283441 possibilities: current fit 1 907.62866482413699 52.125914808101761 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 -3.796935 0.127869 993.117937 30.821924 -735.926247 -0.00000437 down 2.210e-06 P1 (1) 1000/2 -3.801230 0.127964 993.852684 30.895685 -3122.244209 -0.00000418 down 5.900e-07 P1 (1) 1000/3 -3.799758 0.129180 1003.300901 30.315124 -1213.463642 -0.00000240 down 5.520e-06 P1 (1) 1000/4 -3.782883 0.129127 1002.885801 30.830274 -2288.979700 -0.00000202 down 5.140e-06 P1 (1) 1125/1 -3.746112 0.144932 1125.638990 31.300589 -824.429111 -0.00000048 down 9.930e-06 P1 (1) 1125/2 -3.779586 0.146609 1138.663665 30.678181 69.284267 -0.00000452 down 7.490e-06 P1 (1) 1125/3 -3.753463 0.143513 1114.621835 31.922074 -56.951172 -0.00000527 down 7.560e-06 P1 (1) 1125/4 -3.754590 0.144854 1125.033070 31.317601 101.248242 -0.00000332 down 6.720e-06 P1 (1) 1250/1 -3.705128 0.161492 1254.255850 31.965374 1681.172670 0.00000108 up 2.290e-05 P1 (1) 1250/2 -3.731817 0.160783 1248.746120 32.160404 657.107007 -0.00000451 down 2.200e-05 P1 (1) 1500/1 -3.640011 0.194686 1512.063880 33.068351 5209.086945 -0.00000142 down 1.540e-05 P1 (1) 2000/1 -3.518147 0.252110 1958.056810 34.800310 8519.412351 0.00000033 up 9.300e-05 P1 (1) 500/1 -4.024673 0.064105 497.882608 24.843205 -2205.439596 -0.00000020 down 1.580e-09 P1 (1) 750/1 -3.967015 0.097798 759.563648 24.998239 2872.541035 -0.00000777 down 1.570e-08 P1 (1) 750/2 -3.940506 0.095862 744.525807 25.224664 3488.961470 -0.00000220 down 6.660e-07 P1 (1) 750/3 -3.958323 0.096857 752.256841 24.924234 3931.735543 -0.00000700 down 3.280e-07 P1 (1) 750/4 -3.945774 0.096545 749.834999 25.125928 4915.704886 -0.00000350 down 5.030e-08 P1 (1) 750/5 -3.951085 0.096714 751.143247 25.154008 3621.185714 -0.00000365 down 9.370e-08 P1 (1) 750/6 -3.936037 0.096439 749.012446 25.264582 2954.758528 -0.00000507 down 2.130e-07 P1 (1) 750/7 -3.910320 0.096678 750.866477 26.499365 1377.838731 -0.00000323 down 1.800e-07 P1 (1) 750/8 -3.895388 0.097352 756.099893 26.678592 -222.387886 -0.00000302 down 3.970e-07 P1 (1) 875/1 -3.840101 0.112065 870.368582 29.210580 862.496900 -0.00000091 down 6.900e-07 P1 (1) 875/2 -3.845004 0.111856 868.748003 29.209111 -2072.773738 -0.00000314 down 6.960e-06 P1 (1) 875/3 -3.833244 0.112898 876.842947 28.909371 -104.980744 -0.00000268 down 3.740e-06 P1 (1) 875/4 -3.835326 0.113145 878.762811 29.335652 142.150431 -0.00000333 down 5.020e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/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 | 1 750 | 8 | 0 | 8 875 | 1 | 3 | 4 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 907.74 K Uncertainty = 51.87 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 67 Total wall time = 2:30:10 Total seconds = 9010 Total GPU hours = 2.50 ====================================