======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -13.949215920000000 -10.396826760000000 10.780504400000000 0.0000000000000000 10.396826760000000 10.780504400000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.949 14.977 14.977 87.924 90.000 90.000 In UNIT-cell, number of atoms: 4 4 8 total: 16 Inverse Matrix is: 0.0000000000000000 -4.8091596747929267E-002 4.8091596747929267E-002 0.0000000000000000 4.6380019101889151E-002 4.6380019101889151E-002 -7.1688617176412589E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 64 64 128 total: 256 POSCAR_STRCT atoms = 256 Accepted radius = 14 with 256 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps ['Na', 'Al', 'O'] elements: ['Na', 'Al', 'O'] counts: [64, 64, 128] solid atom IDs: 1:256 liquid atom IDs: 257:512 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 = 27726.028300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5185.164750 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -13468.047477 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -4673.521430 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 16900.370270 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 2256.294897 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 27221.597700 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 13170.901100 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -1815.540204 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 16409.789500 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 9285.416090 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 891.688940 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6631.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.9736872384765 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 17984.351200 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = 10861.194340 New scale = 1.0850000000000002 ============================== Iteration 3 Current scale = 1.0850000000000002 Pressure = 3557.732250 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10822.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10803.093911937100 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 9052.153840 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = -1748.140090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10436.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10417.091849092814 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = 1603.362378 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = 3193.712330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = -440.787940 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2182.0960505013422 STD_LMP = 105.71019981871747 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 = 2182.0960505013422 STD_LMP = 105.71019981871747 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 === Pressure = 3508.998673 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = 7055.011880 New scale = 1.0950000000000002 ============================== Iteration 2 Current scale = 1.0950000000000002 Pressure = -3752.678770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0950000000000002 ============================== Iteration 1 Current scale = 1.0950000000000002 Pressure = -1018.260210 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts= 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2402.54 K Uncertainty = 9541.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2402.5363368000003 9498.9623261477409 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 2 2 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -19.983540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -4159.394040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -26.074680 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2412.00 K Uncertainty = 153.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2412.1977190243774 152.55790126346014 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2412.1977190243774 152.55790126346014 possibilities: current fit 0 2412.1977190243774 152.55790126346014 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, aptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = 5077.166680 New scale = 1.0850000000000002 ============================== Iteration 2 Current scale = 1.0850000000000002 Pressure = 191.734262 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -236.690758 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -1363.106750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -3130.356650 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = 6835.266340 New scale = 1.0850000000000002 ============================== Iteration 2 Current scale = 1.0850000000000002 Pressure = -4730.676280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -4088.926970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = 407.160670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -4216.624890 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 6 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2280.17 K Uncertainty = 127.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2279.9352143608044 127.77359730435518 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 6 8 2600 1 3 4 2800 0 4 4 current fit 1 2279.9352143608044 127.77359730435518 possibilities: current fit 1 2280.0845062652143 127.68827884141247 possibilities: 500.00000000000000 2 0 2 1 2280.3863865096387 128.12016581596532 1000.0000000000000 2 0 2 1 2281.3918504890557 125.29853189486674 1000.0000000000000 2 0 2 1 2281.2005275246665 125.31915721191508 1500.0000000000000 2 0 2 1 2285.9288685740848 118.24948451488721 1500.0000000000000 2 0 2 1 2285.9987289499654 117.95310945866227 2000.0000000000000 8 0 8 1 2326.3142936634054 80.796051428391749 2000.0000000000000 5 3 8 1 2026.4896600692466 298.02458161485879 2400.0000000000000 4 12 16 1 2251.1188294991321 120.35071929388165 2400.0000000000000 10 6 16 1 2467.3003471855177 94.725957841024822 2600.0000000000000 2 6 8 1 2276.2359834440099 139.47253000767250 2600.0000000000000 1 7 8 1 2276.1423874690904 108.76855691284851 2800.0000000000000 0 8 8 1 2284.9863599836485 108.38895902242481 750.00000000000000 4 0 4 1 2280.8832172310777 125.86189804626878 1250.0000000000000 4 0 4 1 2287.7871275213652 115.00257852011053 1750.0000000000000 4 0 4 1 2304.8689031098206 95.428857300240253 2200.0000000000000 2 2 4 1 2242.7931479113745 122.33893475694909 2500.0000000000000 1 3 4 1 2278.0640703815047 127.50802354909902 2700.0000000000000 0 4 4 1 2282.2005706030805 108.75115274662852 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 8 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1400 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 180.517890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1500 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -907.445964 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1600 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -837.109023 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1700 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -1022.107420 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 7 | 1 | 8 2400 | 2 | 6 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2250.57 K Uncertainty = 117.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2250.7878157541286 118.93396856655910 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 7 1 8 2400 2 6 8 2600 1 3 4 2800 0 4 4 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -1200.658470 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 4794.539150 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 7 | 1 | 8 2200 | 0 | 1 | 1 2400 | 2 | 6 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2225.34 K Uncertainty = 109.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2225.3686893248459 110.08274497652434 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 7 1 8 2200 0 1 1 2400 2 6 8 2600 1 3 4 2800 0 4 4 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -3974.419127 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 4760.927640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -205.986755 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 5494.243830 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = -3672.490900 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.out Collected 33 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 7 | 1 | 8 2200 | 1 | 3 | 4 2400 | 2 | 6 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2206.61 K Uncertainty = 95.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2206.6936538609166 95.820090098085032 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 7 1 8 2200 1 3 4 2400 2 6 8 2600 1 3 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -5065.597219 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -1828.512943 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -1188.565840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 3706.383600 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/61d25979-22fc-4d13-b130-4f987efe811e/Na4Al4O8/Dir_lammps/summary.out Collected 36 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 3 | 1 | 4 2000 | 7 | 1 | 8 2200 | 1 | 3 | 4 2400 | 2 | 6 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2182.30 K Uncertainty = 105.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2182.0960505013422 105.71019981871747 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 7 1 8 2200 1 3 4 2400 2 6 8 2600 1 3 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -8078.367480 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -6841.181417 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 322.428940 Converged! Now running full trajectory...