======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -7.6959815599999999 0.0000000000000000 -8.8865543599999999 -7.6959815599999999 0.0000000000000000 8.8865543600000017 1.0100000000790033E-006 10.883760960000000 8.8817841970012523E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.756 11.756 10.884 90.000 90.000 98.213 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -6.4968970637710316E-002 -6.4968970637710302E-002 0.0000000000000000 6.0290427766977846E-009 6.0290427675147150E-009 9.1880003950399164E-002 -5.6264777071593802E-002 5.6264777071593802E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 24 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: -5.1306536999999999 7.2558406399999997 -8.8865543599999999 -10.261309420000000 -7.2558406399999997 0.0000000000000000 -5.1306536999999999 7.2558406399999997 8.8865543599999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.567 12.567 12.567 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.2484485318855158E-002 -6.4968970637710316E-002 -3.2484485318855158E-002 4.5940004989720964E-002 -4.5939995946156810E-002 4.5940004989720964E-002 -5.6264777071593816E-002 0.0000000000000000 5.6264777071593816E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 12 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps ['K', 'Cl'] elements: ['K', 'Cl'] counts: [32, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 14048.163600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 8804.424800 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4522.907240 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 = 17555.061000 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 13765.070460 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 10311.835790 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 7770.173723 New scale = 1.06 ============================== Iteration 5 Current scale = 1.06 Pressure = 6050.303640 New scale = 1.07 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 9917.393200 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 6840.109290 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 4385.517190 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 = 10724.823650 New scale = 1.1 ============================== Iteration 2 Current scale = 1.1 Pressure = 9288.044870 New scale = 1.11 ============================== Iteration 3 Current scale = 1.11 Pressure = 7882.509150 New scale = 1.12 ============================== Iteration 4 Current scale = 1.12 Pressure = 7047.351690 New scale = 1.1300000000000001 ============================== Iteration 5 Current scale = 1.1300000000000001 Pressure = 4249.788020 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/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 = 8267.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8269.4176515733943 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 = 12452.771970 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 8798.669010 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 5927.163356 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 3423.793950 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/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 = 8259.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8235.5395510218586 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 6658.397590 gin === === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 759.0948915 STD_LMP = 8235.539551021859 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A MT_R2SCAN = N/A === DFT corrections end === New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 3748.170700 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 876.3106563396015 STD_LMP = 50.444066080007 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.27132547 PBE_energy_eV_per_atom = -3.23978381 N_solid_PBE = 4 SEM_lammps_solid_PBE = 5.43393900e-03 eV/atom SEM_PBE_solid = 5.36705697e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.16341516 PBE_energy_eV_per_atom = -3.13179406 N_liquid_PBE = 8 SEM_lammps_liquid_PBE = 1.74378135e-03 eV/atom SEM_PBE_liquid = 2.30345744e-03 eV/atom DH_LMP_raw_PBE = 0.10791031 eV/atom DH_LMP_PBE = 0.08334604 eV/atom DH_PBE = 0.08342548 eV/atom STD_DH_LMP_PBE = 5.70687887e-03 eV/atom STD_DH_PBE = 5.84048086e-03 eV/atom COV_DH_PBE_LMP = 3.21956749e-05 (eV/atom)^2 Cp_solid_PBE = 2.70593333e-04 eV/atom/K Cp_liquid_PBE = 1.79610966e-04 eV/atom/K Cp_avg_PBE = 2.25102150e-04 eV/atom/K DeltaT_PBE = 109.12 K DH_raw_PBE = 0.10798975 eV/atom MT_PBE = 877.14586688 K STD_PBE = 52.93870434 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 876.3106563396015 STD_LMP = 50.444066080007 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.27132547 R2SCAN_energy_eV_per_atom = -8.04921886 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 5.43393900e-03 eV/atom SEM_R2SCAN_solid = 7.03704152e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.16341516 R2SCAN_energy_eV_per_atom = -7.93163879 N_liquid_R2SCAN = 8 SEM_lammps_liquid_R2SCAN = 1.74378135e-03 eV/atom SEM_R2SCAN_liquid = 2.54273810e-03 eV/atom DH_LMP_raw_R2SCAN = 0.10791031 eV/atom DH_LMP_R2SCAN = 0.08334604 eV/atom DH_R2SCAN = 0.09301580 eV/atom STD_DH_LMP_R2SCAN = 5.70687887e-03 eV/atom STD_DH_R2SCAN = 7.48234391e-03 eV/atom COV_DH_R2SCAN_LMP = 4.09816510e-05 (eV/atom)^2 Cp_solid_R2SCAN = 2.70593333e-04 eV/atom/K Cp_liquid_R2SCAN = 1.79610966e-04 eV/atom/K Cp_avg_R2SCAN = 2.25102150e-04 eV/atom/K DeltaT_R2SCAN = 109.12 K DH_raw_R2SCAN = 0.11758007 eV/atom MT_R2SCAN = 977.97970928 K STD_R2SCAN = 61.07806938 K === DFT corrections end === Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 896.41 K Uncertainty = 7538.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7558.9879158204503 500 1 0 1 750 1 0 1 875 1 0 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 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3684.749280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 5097.895290 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 3246.283760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1822.639231 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4521.173290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4438.533220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4530.924924 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 3 | 1 | 4 1000 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 933.23 K Uncertainty = 2542.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 933.23490050000009 2541.7841477999932 500 1 0 1 750 1 0 1 875 3 1 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 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: 1 MD duplicate(s) at 1250.0000000000000 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2716.034660 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 = 4456.326120 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 = 2917.140180 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 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5794.398280 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 3638.748570 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 1 | 3 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 903.95 K Uncertainty = 2232.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and stature and std error: 903.95430099999999 2234.5110810482965 500 1 0 1 750 3 1 4 875 3 1 4 1000 1 3 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 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: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1432.781850 Converged! Now running full trCompleted! ============================== 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 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5537.216540 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 4914.822770 Converged! Now running full trajectory... Completed! ============================== 625, 625, 1 Adaptive temp step = 100 625 Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 3 | 1 | 4 875 | 3 | 1 | 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 = 895.56 K Uncertainty = 2090.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 895.55940400000009 2093.0215669188005 500 1 0 1 625 1 0 1 750 3 1 4 875 3 1 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 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 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 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2390.277172 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1397.792246 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1676.153326 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 = 100 875 875, 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 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 4732.539830 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 = 3859.680420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3774.832720 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 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 = 897.72 K Uncertainty = 66.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 897.71079010761866 65.981651771442486 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 897.71079010761866 65.981651771442486 possibilities: current fit 1 897.61704638069239 66.152011468292557 possibilities: 500.00000000000000 2 0 2 1 898.21583588150611 65.151560170168295 625.00000000000000 8 0 8 1 901.93784248359395 60.092457347097287 625.00000000000000 7 1 8 1 883.38947389986811 96.401803385536709 750.00000000000000 6 2 8 1 890.81319119536727 66.444308934409975 750.00000000000000 7 1 8 1 914.14408214012792 56.272978712295767 875.00000000000000 6 2 8 1 920.02591055108951 61.769539648579595 875.00000000000000 4 4 8 1 864.60294420733555 55.801560417728354 1000.0000000000000 2 6 8 1 892.44741263228002 57.560372254253821 1000.0000000000000 3 5 8 1 920.95957093893310 69.277853584871153 1125.0000000000000 0 8 8 1 882.06718626112445 52.503573959748913 1125.0000000000000 1 7 8 1 904.64856568811854 66.458081963646180 1250.0000000000000 0 2 2 1 893.74452613731330 61.585119966055856 1250.0000000000000 0 2 2 1 894.15137036820352 61.790819483041496 1500.0000000000000 0 2 2 1 895.52311771303016 62.898726122139799 1500.0000000000000 0 2 2 1 896.00474813163726 63.199847764547407 2000.0000000000000 0 2 2 1 896.44629718286058 64.133159224435730 562.50000000000000 4 0 4 1 899.90777545044705 62.491389755941007 687.50000000000000 3 1 4 1 883.90360302726174 76.751367792853799 812.50000000000000 3 1 4 1 902.90876658424975 60.982329027608898 937.50000000000000 2 2 4 1 908.06498044366310 61.233080861969398 1062.5000000000000 0 4 4 1 877.52011549702240 51.047136786295830 1187.5000000000000 0 4 4 1 885.16556044600918 53.959357559117528 1375.0000000000000 0 4 4 1 890.22442888181808 56.533173992858387 1750.0000000000000 0 4 4 1 893.16328384315807 59.467878150276128 === 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 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 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 = 100 875 875, 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 = 5307.967220 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 3484.791432 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/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 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 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 = 894.27 K Uncertainty = 61.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 894.04400862832699 61.427210992647431 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 1 3 4 1125 0 4 4 1250 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 894.04400862832699 61.427210992647431 possibilities: current fit 1 894.15832655700297 61.702632609279711 possibilities: 500.00000000000000 2 0 2 1 894.08225679356178 61.078040712863469 625.00000000000000 8 0 8 1 898.61616715199636 56.925532643452200 625.00000000000000 7 1 8 1 871.42654426343586 81.199184256100580 750.00000000000000 6 2 8 1 885.76250934636266 60.804868909469732 750.00000000000000 7 1 8 1 910.68529333207175 52.734595725790768 875.00000000000000 6 2 8 1 915.41158425145670 55.744557991003816 875.00000000000000 4 4 8 1 862.72878116766663 52.927546953413142 1000.0000000000000 2 6 8 1 890.30315753337948 55.012314493604208 1000.0000000000000 3 5 8 1 916.27701053079295 63.025072275284899 1125.0000000000000 0 8 8 1 881.30121482489631 51.685935399629145 1125.0000000000000 1 7 8 1 901.95777222845584 62.892247492322234 1250.0000000000000 0 4 4 1 889.06965859716263 56.366448452676586 1250.0000000000000 0 4 4 1 889.27625708997505 56.532603031581850 1500.0000000000000 0 2 2 1 892.56826168973816 59.559485418870828 1500.0000000000000 0 2 2 1 892.16640371410642 59.629053504428491 2000.0000000000000 0 2 2 1 893.22009793077632 60.325408163315672 562.50000000000000 4 0 4 1 896.25678683330523 59.013571480324842 687.50000000000000 3 1 4 1 877.05736174977142 68.794399768521430 812.50000000000000 3 1 4 1 898.67935254081976 55.521847725220603 937.50000000000000 2 2 4 1 904.29387457229097 56.747574209722693 1062.5000000000000 0 4 4 1 876.29354349886398 50.262590565606871 1187.5000000000000 0 4 4 1 884.25770313455132 52.599237230505835 1375.0000000000000 0 4 4 1 888.54386849897867 54.988330411267242 1750.0000000000000 0 4 4 1 891.06626661234770 57.527309580486907 === 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 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 1062.5000000000000 K 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 = 100 875 875, 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 Adaptptive temp step = 100 1125 1062, 1062, 4 Adaptive temp step = 100 1062 Start running job (temp, id) 1062 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5036.756030 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2477.254030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1062 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3226.382680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1062 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3585.867050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1062 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3242.388140 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 1 | 3 | 4 1062 | 0 | 4 | 4 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 876.11 K Uncertainty = 50.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 876.39079032751863 50.337399113237240 500 1 0 1 625 4 0 4 750 3 1 4 875 3 1 4 1000 1 3 4 1062 0 4 4 1125 0 4 4 1250 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 876.39079032751863 50.337399113237240 possibilities: current fit 1 876.49930868438241 50.196201888831041 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 -3.169688 0.126354 985.214123 42.939114 1851.989578 0.00000565 up 6.030e-05 P1 (1) 1000/2 -3.250262 0.129407 1009.022753 40.729475 -3352.711205 -0.00000368 down 1.130e-06 P1 (1) 1000/3 -3.173458 0.126392 985.513830 43.250883 1016.957137 0.00000496 up 4.780e-05 P1 (1) 1000/4 -3.167554 0.126819 988.840383 44.254468 1617.694426 0.00000255 up 5.990e-05 P1 (1) 1062/1 -3.156372 0.136077 1061.028301 44.052311 1868.398682 0.00000546 up 3.590e-05 P1 (1) 1062/2 -3.154638 0.136120 1061.363537 44.742417 2099.512049 0.00000332 up 7.400e-05 P1 (1) 1062/3 -3.155450 0.134548 1049.104411 44.605983 1812.603413 0.00000351 up 4.390e-05 P1 (1) 1062/4 -3.154067 0.134465 1048.455172 44.745309 1448.765882 0.00000417 up 5.860e-05 P1 (1) 1125/1 -3.145740 0.142501 1111.116195 44.337935 1800.011258 0.00000330 up 7.710e-05 P1 (1) 1125/2 -3.146751 0.144171 1124.133853 45.119940 1692.020819 0.00000332 up 5.050e-05 P1 (1) 1125/3 -3.147167 0.143316 1117.470710 44.557958 1734.964961 0.00000320 up 1.200e-04 P1 (1) 1125/4 -3.146093 0.145781 1136.688750 44.360414 2709.723694 0.00000781 up 7.700e-05 P1 (1) 1250/1 -3.128045 0.161753 1261.226430 45.514781 1842.053876 0.00000333 up 1.140e-04 P1 (1) 1250/2 -3.121738 0.157513 1228.166255 45.793606 3624.657317 0.00000384 up 8.730e-05 P1 (1) 1500/1 -3.097145 0.192087 1497.752400 46.652864 3256.314267 0.00000287 up 9.030e-05 P1 (1) 2000/1 -3.018609 0.256961 2003.587485 51.286315 4547.017190 0.00000386 up 3.100e-04 P1 (1) 500/1 -3.361091 0.064713 504.584980 35.091135 -948.063159 -0.00000008 down 2.920e-07 P1 (1) 625/1 -3.345465 0.080279 625.951850 35.074740 1388.754052 -0.00000159 down 4.030e-07 P1 (1) 625/2 -3.340266 0.080778 629.844269 35.880934 -719.393974 -0.00000436 down 2.570e-07 P1 (1) 625/3 -3.345481 0.079423 619.277594 34.997303 2251.531438 -0.00000221 down 5.110e-07 P1 (1) 625/4 -3.332625 0.079852 622.628695 35.874806 578.633240 -0.00000269 down 5.080e-08 P1 (1) 750/1 -3.314237 0.096704 754.026587 37.350921 -1805.877946 -0.00000340 down 9.590e-09 P1 (1) 750/2 -3.320351 0.095691 746.130058 36.500506 -175.186525 -0.00000125 down 1.420e-07 P1 (1) 750/3 -3.315243 0.097085 756.993841 37.267245 -2005.886181 -0.00000171 down 7.700e-07 P1 (1) 750/4 -3.292248 0.097541 760.553719 38.298685 -2308.375309 0.00000008 up 5.000e-06 P1 (1) 875/1 -3.292711 0.113265 883.159721 38.125653 -1375.273164 -0.00000235 down 2.920e-07 P1 (1) 875/2 -3.273448 0.113947 888.473414 39.865883 -4002.653310 -0.00000459 down 2.010e-07 P1 (1) 875/3 -3.186779 0.112006 873.342288 42.954368 963.295619 0.00000491 up 4.420e-05 P1 (1) 875/4 -3.274149 0.114040 889.201146 39.928718 -4270.101335 -0.00000660 down 1.290e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 3 | 1 | 4 1000 | 1 | 3 | 4 1062 | 0 | 4 | 4 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 876.31 K Uncertainty = 50.44 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/d7f1c1e4-1c1f-4fc4-8525-87fa07840702/KCl/Dir_lammps/cost_table.out Collected 79 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 29 Total log files (incl. subruns) = 79 Total wall time = 2:48:52 Total seconds = 10132 Total GPU hours = 2.81 ====================================