======================================================================================================= 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: -5.9464540000000001 -5.9464540000000001 11.892908000000000 -11.892908000000000 0.0000000000000000 -5.9464540000000001 0.0000000000000000 -11.892908000000000 -5.9464540000000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.566 13.297 13.297 78.463 90.000 90.000 In UNIT-cell, number of atoms: 2 4 4 total: 10 Inverse Matrix is: -2.8027908172949235E-002 -7.0069770432373085E-002 1.4013954086474618E-002 -2.8027908172949235E-002 1.4013954086474618E-002 -7.0069770432373085E-002 5.6055816345898471E-002 -2.8027908172949235E-002 -2.8027908172949235E-002 In SUPER-cell, number of atoms: 24 48 48 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 14 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps ['Zn', 'C', 'N'] elements: ['Zn', 'C', 'N'] counts: [24, 48, 48] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = 9461.843360 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 2065.645759 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 7212.622080 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 416.182532 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3690.057730 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 7490.849700 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 1185.184220 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/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 = 7590.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7607.3051984190161 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2961.948460 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7322.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7325.0123154368857 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3470.402080 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/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 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.68 K Uncertainty = 7343.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7345.3887344381792 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2557.975855 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 607.000070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4521.255703 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3070.994920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1379.301114 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3771.410610 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1263.42 K Uncertainty = 3477.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1263.4163320000000 3476.4247076916399 500 1 0 1 1000 1 0 1 1250 2 2 4 1375 1 3 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2214.874208 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2213.295390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2871.413737 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1127.1637470750734 STD_LMP = 72.13920171225377 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 = 1127.1637470750734 STD_LMP = 72.13920171225377 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4174.347680 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1180.18 K Uncertainty = 3159.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1180.1751549999999 3156.5504861298941 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 2 2 4 1375 1 3 4 1500 1 3 4 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 next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1122.867130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2047.158268 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -287.058150 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -674.453776 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -514.236710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 408.399180 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -44.523890 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1218.55 K Uncertainty = 2925.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1218.5485360000000 2927.5719617559853 500 1 0 1 1000 3 1 4 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 3 4 1750 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: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 7154.992930 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 643.625805 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3558.522340 Converged! Now running full trajectory... Completed! ============================== 750, 750, 1 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid--------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1221.57 K Uncertainty = 2800.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1221.5744275000002 2800.5644732932878 500 1 0 1 750 1 0 1 1000 3 1 4 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 3 4 1625 0 1 1 1750 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: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2407.180120 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 935.177048 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4033.294014 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 5207.936540 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -3855.684580 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1211.83 K Uncertainty = 101.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1211.7299666636225 101.44598566423821 500 1 0 1 750 1 0 1 875 1 0 1 1000 3 1 4 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 3 4 1625 0 4 4 1750 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1561.181250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -492.144421 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2753.863049 Converged! Now running full trajectory... 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1226.45 K Uncertainty = 83.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1226.3437576593428 83.594724617430956 500 1 0 1 750 1 0 1 875 4 0 4 1000 3 1 4 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 3 4 1625 0 4 4 175750 0 1 1 2000 0 1 current fit 1 1226.3437576593428 83.594724617430956 possibilities: current fit 1 1226.5907381490417 84.130970632741892 possibilities: 500.00000000000000 2 0 2 1 1226.5706705072782 83.200131667411554 750.00000000000000 2 0 2 1 1227.6891503196221 82.272442158669179 750.00000000000000 2 0 2 1 1227.2263609223921 82.106442258269666 875.00000000000000 8 0 8 1 1234.8733730507497 75.788590372225656 875.00000000000000 7 1 8 1 1206.8855101404322 100.43829217236912 1000.0000000000000 6 2 8 1 1218.2584247974482 83.695290416480375 1000.0000000000000 7 1 8 1 1246.0792892746708 72.345562661498477 1125.0000000000000 6 2 8 1 1237.9865091170218 77.307596692444349 1125.0000000000000 5 3 8 1 1207.2825096619842 79.222130613019857 1250.0000000000000 4 4 8 1 1230.7718082906524 77.787644554365684 1250.0000000000000 4 4 8 1 1230.2262943937030 77.599709704558848 1375.0000000000000 2 6 8 1 1218.1291558440280 74.989573408051243 1375.0000000000000 3 5 8 1 1249.0328604981148 85.649422036374418 1500.0000000000000 2 6 8 1 1228.6764223613054 80.728491716658169 1500.0000000000000 1 7 8 1 1204.3054544968052 68.901855684592391 1625.0000000000000 0 8 8 1 1210.7703073030445 70.732872192951547 1625.0000000000000 1 7 8 1 1235.5004305949428 86.197761788895960 1750.0000000000000 0 2 2 1 1222.5141886349454 79.355432954531793 1750.0000000000000 0 2 2 1 1222.5400655520032 79.491604205319732 2000.0000000000000 0 2 2 1 1223.3167834109283 79.911101261371726 625.00000000000000 4 0 4 1 1227.4905103996271 81.766114823435501 812.50000000000000 4 0 4 1 1231.8480539359639 77.719692343977059 937.50000000000000 3 1 4 1 1211.2794434035229 90.128258037904970 1062.5000000000000 3 1 4 1 1226.6968558599065 79.152106554328540 1187.5000000000000 2 2 4 1 1218.9647801510389 76.653632977872775 1312.5000000000000 1 3 4 1 1210.0148538216306 73.967888929666771 1437.5000000000000 1 3 4 1 1224.2782112674308 78.426602187799858 1562.5000000000000 0 4 4 1 1208.4850758801133 70.066214244022333 1687.5000000000000 0 4 4 1 1213.1940707015199 71.208223999368556 1875.0000000000000 0 4 4 1 1217.1214281194070 73.233218210652382 === 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 2 MD duplicate(s) at 1750.0000000000000 K 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 2 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 257.262750 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 33 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 1 | 1 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1267.40 K Uncertainty = 125.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1267.5223465874665 125.77199258169327 500 1 0 1 750 1 0 1 875 4 0 4 1000 3 1 4 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 3 4 1625 0 4 4 1750 1 1 2 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive mp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3972.844880 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 1 | 1 | 2 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1255.42 K Uncertainty = 107.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1255.7783961504690 108.29377609656093 500 1 0 1 750 1 0 1 875 4 0 4 1000 3 1 4 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 3 4 1625 0 4 4 1750 1 1 2 1875 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 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 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -134.861490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1331.351830 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3522.148030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2551.426230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2088.631500 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 39 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 22 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 3 | 1 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1231.18 K Uncertainty = 82.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1231.6654871272851 82.887477459619774 500 1 0 1 750 1 0 1 875 4 0 4 1000 3 1 4 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 3 4 1625 0 4 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1231.6654871272851 82.887477459619774 possibilities: current fit 1 1231.1147009724045 82.573509135606258 possibilities: 500.00000000000000 2 0 2 1 1231.7590193152464 82.863267341595105 750.00000000000000 2 0 2 1 1232.6973483322181 81.338073487154389 750.00000000000000 2 0 2 1 1232.9824549523564 81.000196795270540 875.00000000000000 8 0 8 1 1244.2345952322257 75.362276148499333 875.00000000000000 7 1 8 1 1203.1313719599907 87.719780214267004 1000.0000000000000 6 2 8 1 1222.3900363486550 78.614253024516003 1000.0000000000000 7 1 8 1 1256.5434284897885 72.474252984875804 1125.0000000000000 6 2 8 1 1243.3820731362664 74.753303645297692 1125.0000000000000 5 3 8 1 1211.0010372685551 78.024060717477283 1250.0000000000000 4 4 8 1 1234.1725395555027 76.401103056011763 1250.0000000000000 4 4 8 1 1233.7950356270260 76.854622223336619 1375.0000000000000 2 6 8 1 1222.3958406476775 76.801871122973537 1375.0000000000000 3 5 8 1 1249.4026773125934 80.911214874989170 1500.0000000000000 2 6 8 1 1232.4472547633854 80.431199396089994 1500.0000000000000 1 7 8 1 1210.8120386994397 73.558978702373537 1625.0000000000000 0 8 8 1 1218.2367620773525 74.775668164450039 1625.0000000000000 2 6 8 1 1260.6847217410484 94.994935899209551 1750.0000000000000 2 6 8 1 1239.2259139270086 87.235510987519376 1750.0000000000000 1 7 8 1 1222.3376669861698 75.603515416898816 1875.0000000000000 0 8 8 1 1224.7774827556195 76.619102153173969 1875.0000000000000 1 7 8 1 1240.5876585550557 89.858282433227245 2000.0000000000000 0 2 2 1 1229.7880055912801 80.887154008537891 625.00000000000000 4 0 4 1 1234.0795211335032 80.848985005102747 812.50000000000000 4 0 4 1 1239.8788646925277 76.824831330836361 937.50000000000000 3 1 4 1 1212.3493188557434 82.819056206089456 1062.5000000000000 3 1 4 1 1232.2937893358041 75.966394034716529 1187.5000000000000 2 2 4 1 1223.3756673405132 76.557536994223128 1312.5000000000000 1 3 4 1 1214.9183235315659 76.053298033725781 1437.5000000000000 1 3 4 1 1228.0375762717988 78.500823725981476 1562.5000000000000 0 4 4 1 1215.0491306668139 74.397141283461821 1687.5000000000000 0 4 4 1 1220.6387533435443 75.444052643670247 1812.5000000000000 0 4 4 1 1223.6422325423810 76.258204977412348 1937.5000000000000 0 4 4 1 1225.9594145101394 77.138155358671568 === 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 8 MD duplicate(s) at 1000.0000000000000 K 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1000, 1000, 8 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1400 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 508.397540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1500 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1317.511040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1600 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1221.113020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1700 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1273.476998 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 43 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 25 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 4 | 4 | 8 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1146.76 K Uncertainty = 93.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1146.4365452387374 93.590043790364021 500 1 0 1 750 1 0 1 875 4 0 4 1000 4 4 8 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 3 4 1625 0 4 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1146.4365452387374 93.590043790364021 possibilities: current fit 1 1146.7055076061920 93.620700936832435 possibilities: 500.00000000000000 2 0 2 1 1147.3822539604403 91.986328170749161 750.00000000000000 2 0 2 1 1151.1586540701076 89.544533639350774 750.00000000000000 2 0 2 1 1151.5200519150380 89.791080682007717 875.00000000000000 8 0 8 1 1172.8872118817897 80.097332087325100 875.00000000000000 6 2 8 1 1099.0731175825217 104.98340800981933 1000.0000000000000 8 8 16 1 1107.0828775004329 89.463640721341179 1000.0000000000000 12 4 16 1 1213.4658556966388 73.626054301824610 1125.0000000000000 6 2 8 1 1174.5408069926982 87.591389409959561 1125.0000000000000 4 4 8 1 1112.4531586368607 89.542651740107445 1250.0000000000000 4 4 8 1 1157.6102007902964 90.624589792451829 1250.0000000000000 4 4 8 1 1157.2846347417155 91.052489787692480 1375.0000000000000 2 6 8 1 1140.7098324740687 88.501152614723580 1375.0000000000000 3 5 8 1 1165.4793810152112 97.361794134239290 1500.0000000000000 2 6 8 1 1146.5146841151882 91.799777514398940 1500.0000000000000 1 7 8 1 1128.1182477981638 81.349962943452013 1625.0000000000000 0 8 8 1 1133.0163775646422 82.015237467577421 1625.0000000000000 2 6 8 1 1171.8211669671671 112.70043296231727 1750.0000000000000 2 6 8 1 1151.8856164143847 97.864913207896947 1750.0000000000000 1 7 8 1 1137.0567167236954 82.481615499766392 1875.0000000000000 0 8 8 1 1139.1772025109369 83.266766287606828 1875.0000000000000 1 7 8 1 1152.2688122508334 100.55594272032823 2000.0000000000000 0 2 2 1 1144.8191312806005 90.265830777033685 625.00000000000000 4 0 4 1 1154.0686456452977 86.515118643954708 812.50000000000000 4 0 4 1 1166.1979567507815 81.278267170779174 937.50000000000000 3 1 4 1 1148.3856080864250 87.100949180792057 1062.5000000000000 2 2 4 1 1134.5892292824851 88.574004799321301 1187.5000000000000 2 2 4 1 1151.2235561528089 89.069617033687848 1312.5000000000000 1 3 4 1 1136.5565598805540 87.522768101512810 1437.5000000000000 1 3 4 1 1144.2961092888797 90.493471163314695 1562.5000000000000 0 4 4 1 1131.1619068145085 81.486860825418546 1687.5000000000000 0 4 4 1 1135.3209869013756 82.543511047247677 1812.5000000000000 0 4 4 1 1137.7930199594327 83.162497805634658 1937.5000000000000 0 4 4 1 1139.8568051106181 83.246305135923379 === 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 2 MD duplicate(s) at 750.00000000000000 K 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 750, 750, 2 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scalfrom current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2305.943707 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 44 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 25 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 2 | 0 | 2 875 | 4 | 0 | 4 1000 | 4 | 4 | 8 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1151.92 K Uncertainty = 89.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1152.2717637483386 89.721776568099671 500 1 0 1 750 2 0 2 875 4 0 4 1000 4 4 8 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 3 4 1625 0 4 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1152.2717637483386 89.721776568099671 possibilities: current fit 1 1151.4324065987348 89.485541733618817 possibilities: 500.00000000000000 2 0 2 1 1152.2838959954559 88.568581364196120 750.00000000000000 4 0 4 1 1158.7695985633318 83.988750742523806 750.00000000000000 4 0 4 1 1159.1560612574656 84.406318659025260 875.00000000000000 8 0 8 1 1174.2255034871744 78.786832146633643 875.00000000000000 6 2 8 1 1106.5977255169514 98.454909979094055 1000.0000000000000 8 8 16 1 1112.1580751904694 84.842524280380275 1000.0000000000000 12 4 16 1 1214.2008617940567 73.254818793104221 1125.0000000000000 6 2 8 1 1178.1594813177589 84.886997909696831 1125.0000000000000 4 4 8 1 1118.7424941892432 83.948502994567519 1250.0000000000000 4 4 8 1 1162.0878153915917 87.101820205832425 1250.0000000000000 4 4 8 1 1162.0015837260885 86.674682038030070 1375.0000000000000 2 6 8 1 1145.6672066992560 84.674238157290631 1375.0000000000000 3 5 8 1 1170.9246623905403 92.464731479619076 1500.0000000000000 2 6 8 1 1152.2053756008117 87.590160051580185 1500.0000000000000 1 7 8 1 1131.9707542947237 78.373784743778188 1625.0000000000000 0 8 8 1 1137.3887130828034 79.114946487220308 1625.0000000000000 2 6 8 1 1178.8794073363563 105.91649922316041 1750.0000000000000 2 6 8 1 1158.0775401746560 93.306804345607787 1750.0000000000000 1 7 8 1 1140.4971353101059 79.640698901441453 1875.0000000000000 0 8 8 1 1142.9299493343012 80.583592587042915 1875.0000000000000 1 7 8 1 1159.6424181023810 96.191005449591614 2000.0000000000000 0 2 2 1 1148.9331269798547 86.870542069574782 625.00000000000000 4 0 4 1 1157.2004013273902 84.172213343644898 812.50000000000000 4 0 4 1 1168.2137077152361 80.070609911338636 937.50000000000000 3 1 4 1 1151.1180448597047 84.192592109495166 1062.5000000000000 2 2 4 1 1138.5809706388982 84.880406615621538 1187.5000000000000 2 2 4 1 1156.1621991926972 85.325038630062409 1312.5000000000000 1 3 4 1 1140.9829685844356 83.783706471854870 1437.5000000000000 1 3 4 1 1149.8001326467854 86.019266142899369 1562.5000000000000 0 4 4 1 1135.4178040755903 78.436081865774753 1687.5000000000000 0 4 4 1 1139.0927281784745 79.688428668765326 1812.5000000000000 0 4 4 1 1142.1683745597968 80.057607567094976 1937.5000000000000 0 4 4 1 1143.6755647338223 80.922558012869089 === 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 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 750.00000000000000 K 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1498.449890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -1962.303820 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschihi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 46 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 25 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 4 | 0 | 4 1000 | 4 | 4 | 8 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1158.99 K Uncertainty = 84.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1158.7229560859050 84.274938553619691 500 1 0 1 750 4 0 4 875 4 0 4 1000 4 4 8 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 3 4 1625 0 4 4 1750 1 3 4 1875 0 4 4 2000 0 1 current fit 1 1158.7229560859050 84.274938553619691 possibilities: current fit 1 1158.8278504421849 84.518190549287212 possibilities: 500.00000000000000 2 0 2 1 1159.2226151832213 84.115669729678174 750.00000000000000 8 0 8 1 1167.3830275384259 78.867761758583370 750.00000000000000 8 0 8 1 1167.5212006693027 78.935560972966883 875.00000000000000 8 0 8 1 1177.8943681683543 76.785386041914606 875.00000000000000 6 2 8 1 1117.4656620311407 90.466721758548204 1000.0000000000000 8 8 16 1 1119.2863945815625 78.991057454495277 1000.0000000000000 12 4 16 1 1214.7656276973437 71.830213792743351 1125.0000000000000 6 2 8 1 1182.4555758294723 80.925662332758336 1125.0000000000000 4 4 8 1 1126.7662684005218 78.136308558624322 1250.0000000000000 4 4 8 1 1168.6360137778565 82.039040454992687 1250.0000000000000 4 4 8 1 1168.6862686317716 81.648020533972655 1375.0000000000000 2 6 8 1 1152.9216389858357 79.174903753477736 1375.0000000000000 3 5 8 1 1178.5495977650144 86.422648699563823 1500.0000000000000 2 6 8 1 1159.7320691687191 82.177505485065169 1500.0000000000000 1 7 8 1 1139.0319102328522 74.277377340189190 1625.0000000000000 0 8 8 1 1143.9495256310429 75.088824873483247 1625.0000000000000 2 6 8 1 1189.0263058880755 97.691160794384899 1750.0000000000000 2 6 8 1 1166.7267463157905 87.334274567275017 1750.0000000000000 1 7 8 1 1147.0477012342474 75.788543527909553 1875.0000000000000 0 8 8 1 1148.7440020268971 76.870410738254378 1875.0000000000000 1 7 8 1 1168.7070787897289 89.395679125452020 2000.0000000000000 0 2 2 1 1156.3959458472073 81.949608613547596 625.00000000000000 4 0 4 1 1161.8639020575745 81.323477175609852 812.50000000000000 4 0 4 1 1171.5656900126762 77.558001689242431 937.50000000000000 3 1 4 1 1156.4396565336717 80.519202976239356 1062.5000000000000 2 2 4 1 1145.5453825624825 79.878043416275929 1187.5000000000000 2 2 4 1 1162.2145379123374 80.101220607183436 1312.5000000000000 1 3 4 1 1148.5909621326891 78.205227192848739 1437.5000000000000 1 3 4 1 1156.8607750290375 81.206465203073790 1562.5000000000000 0 4 4 1 1141.8524060349791 74.693226943640724 1687.5000000000000 0 4 4 1 1145.5142227548258 75.543619933409815 1812.5000000000000 0 4 4 1 1148.2489378557350 76.553082070632854 1937.5000000000000 0 4 4 1 1150.1178319914450 77.269634583887466 === 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 8 MD duplicate(s) at 1500.0000000000000 K 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1500, 1500, 8 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1400 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3940.765960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1500 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -107.107960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1600 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2839.104800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1700 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2936.256290 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 50 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 29 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 4 | 0 | 4 1000 | 4 | 4 | 8 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 7 | 8 1625 | 0 | 4 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1138.64 K Uncertainty = 74.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1139.1435129987710 73.902477384105538 500 1 0 1 750 4 0 4 875 4 0 4 1000 4 4 8 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 7 8 1625 0 4 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1139.1435129987710 73.902477384105538 possibilities: current fit 1 1138.6489472405606 74.185900429854968 possibilities: 500.00000000000000 2 0 2 1 1139.0074934752613 74.091122989431057 750.00000000000000 8 0 8 1 1147.1313330639737 69.572980621195526 750.00000000000000 8 0 8 1 1147.0251228891400 69.540987358292085 875.00000000000000 8 0 8 1 1156.9952025512796 67.324277554355405 875.00000000000000 6 2 8 1 1094.9917745021455 77.932586249058531 1000.0000000000000 8 8 16 1 1102.1711999573151 68.200898181361936 1000.0000000000000 12 4 16 1 1193.0787535619893 61.760486758271526 1125.0000000000000 6 2 8 1 1161.4159790333285 69.628448108530833 1125.0000000000000 4 4 8 1 1112.2362984965748 69.565323114375431 1250.0000000000000 4 4 8 1 1150.0061038483941 71.949583681211024 1250.0000000000000 4 4 8 1 1150.1274173075462 72.040485512825754 1375.0000000000000 2 6 8 1 1137.4654205667330 71.889858445095157 1375.0000000000000 2 6 8 1 1137.4031011505624 71.756844080394913 1500.0000000000000 2 14 16 1 1130.5370464384143 68.963929590211890 1500.0000000000000 2 14 16 1 1130.0507813875083 68.652443172925814 1625.0000000000000 0 8 8 1 1129.9004170814208 68.934861386154665 1625.0000000000000 1 7 8 1 1144.6733663823368 76.388394058130942 1750.0000000000000 2 6 8 1 1145.8404319782801 78.363918789635861 1750.0000000000000 1 7 8 1 1132.4500274662564 69.150269214859975 1875.0000000000000 0 8 8 1 1133.8132342454144 70.078009185174025 1875.0000000000000 1 7 8 1 1146.6133784994342 79.992310190532550 2000.0000000000000 0 2 2 1 1138.0226100912698 73.114294196597854 625.00000000000000 4 0 4 1 1141.4504806093378 71.922135253126442 812.50000000000000 4 0 4 1 1151.1892829865790 68.160813868837593 937.50000000000000 3 1 4 1 1135.5676568545814 70.092000681172678 1062.5000000000000 2 2 4 1 1127.7239670864049 69.868686154804081 1187.5000000000000 2 2 4 1 1144.1134662198695 70.691233383141011 1312.5000000000000 1 3 4 1 1133.5315749464883 70.255342541099850 1437.5000000000000 1 3 4 1 1140.1811403982149 72.921053772506710 1562.5000000000000 0 4 4 1 1127.6926359847923 68.861962622375700 1687.5000000000000 0 4 4 1 1131.1170753452639 69.182898999700740 1812.5000000000000 0 4 4 1 1133.3013571071838 69.617426804786064 1937.5000000000000 0 4 4 1 1134.0999431442251 70.216348048289163 === 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 8 MD duplicate(s) at 875.00000000000000 K 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 875, 875, 8 Adaptive temp step = 100 875 Start running job (temp, id) 875 1400 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3360.521730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1500 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -238.591666 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1600 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 754.009260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1700 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2742.403800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/733f0f23-2595-4a4c-946b-0679f4dd26f1/Zn2C4N4/Dir_lammps/summary.out Collected 54 folders Wrote phase_pred.csv Label counts: solid = 24 liquid = 30 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 7 | 1 | 8 1000 | 4 | 4 | 8 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 1 | 3 | 4 1500 | 1 | 7 | 8 1625 | 0 | 4 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1126.59 K Uncertainty = 72.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1127.1637470750734 72.139201712253765 500 1 0 1 750 4 0 4 875 7 1 8 1000 4 4 8 1125 3 1 4 1250 2 2 4 1375 1 3 4 1500 1 7 8 1625 0 4 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1127.1637470750734 72.139201712253765 possibilities: current fit 1 1126.5254167530820 72.305024433748486 possibilities: 500.00000000000000 2 0 2 1 1127.0558486499258 72.261829438608189 750.00000000000000 8 0 8 1 1134.3851798363680 68.504895656141201 750.00000000000000 7 1 8 1 1105.2548894386525 76.522751804058373 875.00000000000000 14 2 16 1 1135.2000007329600 66.135349652552563 875.00000000000000 12 4 16 1 1091.3954455816001 71.617320159642048 1000.0000000000000 8 8 16 1 1098.2759511715387 65.964969814682703 1000.0000000000000 12 4 16 1 1180.8864348463105 63.271364398675630 1125.0000000000000 6 2 8 1 1149.3933777761385 69.431650551703612 1125.0000000000000 4 4 8 1 1104.2373667935105 66.709346308436267 1250.0000000000000 4 4 8 1 1138.3319409483693 71.106525349059183 1250.0000000000000 4 4 8 1 1138.1868111338106 71.315349902806688 1375.0000000000000 2 6 8 1 1125.3212521409946 69.737427009173032 1375.0000000000000 2 6 8 1 1125.3626244082388 69.960779063181775 1500.0000000000000 2 14 16 1 1116.8927065972803 66.366764003546578 1500.0000000000000 2 14 16 1 1116.9273119803211 66.138462805343266 1625.0000000000000 0 8 8 1 1116.6227124064283 66.757514084200764 1625.0000000000000 1 7 8 1 1133.0075146810900 73.544994213608504 1750.0000000000000 2 6 8 1 1135.0180372714374 75.239191836241787 1750.0000000000000 1 7 8 1 1118.9458693498968 67.108725009396181 1875.0000000000000 0 8 8 1 1120.5924057764896 67.867862259651559 1875.0000000000000 1 7 8 1 1135.7926056957367 76.990670275538648 2000.0000000000000 0 2 2 1 1125.1791209113901 70.974759293477888 625.00000000000000 4 0 4 1 1129.5902228443651 70.411911286541965 812.50000000000000 3 1 4 1 1111.8737087838990 73.074975985540391 937.50000000000000 2 2 4 1 1101.6500458975970 71.110884951031281 1062.5000000000000 2 2 4 1 1119.0804143651756 68.416559267032895 1187.5000000000000 2 2 4 1 1133.0128589128376 69.311877551566596 1312.5000000000000 1 3 4 1 1121.5606747962720 68.741463474041964 1437.5000000000000 1 3 4 1 1128.1340474547840 70.542094427788399 1562.5000000000000 0 4 4 1 1115.0318942239203 66.020602187215189 1687.5000000000000 0 4 4 1 1118.0330701824332 66.874099325005446 1812.5000000000000 0 4 4 1 1119.6527881799525 67.750983872642394 1937.5000000000000 0 4 4 1 1120.6917443261766 68.005153485249394 === 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 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 1562.5000000000000 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1562, 1562, 4 Adaptive temp step = 100 1562 Start running job (temp, id) 1562 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3811.808810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1562 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3807.792366 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1562 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 5692.360470 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 3847.689300 Converged! Now running full trajectory...