======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -2.1387339999999995 -6.5248230000000005 8.8321559999999995 -4.3664310000000004 8.8681479999999997 4.5258560000000001 -10.838013000000000 -2.2099760000000002 -4.4678780000000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.187 10.872 11.929 86.683 90.799 94.032 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: -2.0500890108437208E-002 -3.3686896177305012E-002 -7.4650449444234435E-002 -4.7452777072599941E-002 7.2867057670258639E-002 -1.9992604896360171E-002 7.3202180536400055E-002 4.5673711336208032E-002 -3.2846528367405273E-002 In SUPER-cell, number of atoms: 68 68 total: 136 POSCAR_STRCT atoms = 136 Accepted radius = 11 with 136 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps ['Fe', 'O'] elements: ['Fe', 'O'] counts: [68, 68] solid atom IDs: 1:136 liquid atom IDs: 137:272 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 = 26889.592400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -5764.161810 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 9875.289050 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 1768.319697 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 21702.997000 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -4837.901728 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 51912.117900 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = 37010.715300 New scale = 1.0375 ============================== Iteration 3 Current scale = 1.0375 Pressure = 25283.520300 New scale = 1.0475 ============================== Iteration 4 Current scale = 1.0475 Pressure = 10523.930680 New scale = 1.0575 ============================== Iteration 5 Current scale = 1.0575 Pressure = -7462.939672 Step reduced to 0.005 New scale = 1.0525000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 27150.313200 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 9389.812669 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 3903.620816 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7262.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7244.9564155655326 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = -6389.237420 Step reduced to 0.005 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = 704.928960 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/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 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7271.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7264.0066641473377 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 14467.721200 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = -5030.585030 Step reduced to 0.005 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -3323.427650 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7008.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7012.7278526748523 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 4034.960050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 6146.404693 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = -321.006200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -5171.190832 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -3627.236396 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 323.794910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -4181.101051 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1605.0870099907077 STD_LMP = 89.07000879801804 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 = 1605.0870099907077 STD_LMP = 89.07000879801804 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) 1750 1300 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -1758.958880 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1641.41 K Uncertainty = 114.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1640.9680597336283 115.18693109636899 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 0 4 4 2000 0 1 1 === Find next job to run === 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 5700.361857 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 719.094680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = -5474.680780 Step reduced to 0.005 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = -4606.946543 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -4706.623320 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out ----------------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1617.78 K Uncertainty = 6837.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1617.7836255000000 6838.9030602685625 500 1 0 1 1000 1 0 1 1500 3 1 4 1625 3 1 4 1750 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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: 1.0175 ============================== Iteration 1 Current scale =Pressure = 48324.523900 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = 31967.447890 New scale = 1.0375 ============================== Iteration 3 Current scale = 1.0375 Pressure = -2738.666290 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1610.28 K Uncertainty = 6853.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1610.2806863764999 6871.0591132415775 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 3 1 4 1625 3 1 4 1750 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -12296.526349 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -7066.669983 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 4757.161470 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 161625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1611.67 K Uncertainty = 6146.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1611.6728203690000 6154.0219853356375 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 3 1 4 1625 3 1 4 1750 0 4 4 2000 0 1 1 === Find next job to run === 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.047500000000000Pressure = 339.282250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 3547.824570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 2683.357088 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1597.92 K Uncertainty = 6773.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting ing temperature and std error: 1597.9165935000001 6787.7632785202895 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 3 1 4 1500 3 1 4 1625 3 1 4 1750 0 4 4 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 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -1142.931170 Converged! Now running full trajectoryCompleted! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -2195.814314 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 1022.444465 Converged! Now running full trajectory... Completed! ============================== 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 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1592.70 K Uncertainty = 5024.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1592.6987426199039 5027.4365834005139 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 3 1 4 1750 0 4 4 2000 0 1 1 current fit 1 1592.6987426199039 5027.4365834005139 possibilities: current fit 1 1592.6987426199039 5025.3851495806539 possibilities: 500.00000000000000 2 0 2 1 1592.6987426199039 4832.6071038222726 1000.0000000000000 2 0 2 1 1591.9843421872001 4490.5918440494361 1000.0000000000000 2 0 2 1 1591.9843421872001 4494.1826379657850 1250.0000000000000 8 0 8 1 1694.8937289859161 253.19389100898988 1250.0000000000000 7 1 8 1 1576.3682745200001 6446.9561641262753 1375.0000000000000 6 2 8 1 1579.40450 5166.0266365809857 1375.0000000000000 7 1 8 1 1722.7888182114616 300.56514383177949 1500.0000000000000 6 2 8 1 1598.0820043643300 4860.2548971150081 1500.0000000000000 6 2 8 1 1598.0820043643300 4891.2819592473797 1625.0000000000000 6 2 8 1 1635.1963429394082 5275.1004268212382 1625.0000000000000 3 5 8 1 1558.2650075301490 80.063161681458638 1750.0000000000000 0 8 8 1 1575.9222648107059 70.380476666712468 1750.0000000000000 3 5 8 1 1682.8510710000000 6354.2018630799312 2000.0000000000000 0 2 2 1 1686.5344774699956 264.48069708239962 750.00000000000000 4 0 4 1 1594.7352400092250 993.46270183980641 1125.0000000000000 4 0 4 1 1708.4348750127456 297.13074733403380 1312.5000000000000 3 1 4 1 1575.6872506537998 5411.0155393975065 1437.5000000000000 3 1 4 1 1586.2086820548200 4956.1785988515767 1562.5000000000000 3 1 4 1 1612.1576323251202 5051.1372108810901 1687.5000000000000 1 3 4 1 1632.1102146896753 154.97386044145449 1875.0000000000000 0 4 4 1 1589.0015839359828 73.691179066181320 === 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 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 2 MD duplicate(s) at 2000.0000000000000 K 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 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = 7901.168050 New scale = 1.0825000000000002 ============================== Iteration 2 Current scale = 1.0825000000000002 Pressure = -656.910640 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 2 | 2 ------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1685.99 K Uncertainty = 265.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1686.3921465485082 265.81259002301317 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 3 1 4 1750 0 4 4 2000 0 2 2 current fit 1 1686.3921465485082 265.81259002301317 possibilities: current fit 1 1686.7232825224894 266.28971256912541 possibilities: 500.00000000000000 2 0 2 1 1680.1470879746471 250.76818257984817 1000.0000000000000 2 0 2 1 1661.0733613529942 199.95580713002650 1000.0000000000000 2 0 2 1 1662.8553713251870 202.39251472189039 1250.0000000000000 8 0 8 1 1633.5114000093740 117.04504390802818 1250.0000000000000 7 1 8 1 1570.6084006604322 5072.9876792572186 1375.0000000000000 6 2 8 1 1774.4004789956507 494.56570759334573 1375.0000000000000 7 1 8 1 1643.3051709741089 117.39504008515202 1500.0000000000000 6 2 8 1 1695.2967131571656 258.45359676713747 1500.0000000000000 6 2 8 1 1695.4547159824490 256.79609976253050 1625.0000000000000 6 2 8 1 1627.8766767683626 4239.2144406121697 1625.0000000000000 3 5 8 1 1551.9661732983286 68.978535354099151 1750.0000000000000 0 8 8 1 1572.2163254846764 65.132988010087004 1750.0000000000000 3 5 8 1 1654.9302854580001 6246.6833881995262 2000.0000000000000 0 4 4 1 1605.5782246531826 88.784479093775829 750.00000000000000 4 0 4 1 1653.6917109798142 178.93689343145468 1125.0000000000000 4 0 4 1 1633.9654052365488 125.89427283025481 1312.5000000000000 3 1 4 1 1565.4334900057797 4364.1241884708479 1437.5000000000000 3 1 4 1 1693.8200934419503 280.17318667950849 1562.5000000000000 3 1 4 1 1760.5615906707069 384.48827834192991 1687.5000000000000 1 3 4 1 1603.4583437127892 93.761436452037060 1875.0000000000000 0 4 4 1 1584.6452372077381 68.314304920941211 === 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 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 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 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0825000000000002 ============================== Iteration 1 Current scale = 1.0825000000000002 Pressure = -712.393340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0825000000000002 ============================== Iteration 1 Current scale = 1.0825000000000002 Pressure = 4130.136830 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/75830fa3-8792-498d-aba4-63f2ab231779/Fe4O4/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1605.23 K Uncertainty = 88.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1605.0870099907077 89.070008798018037 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 3 1 4 1750 0 4 4 2000 0 4 4 current fit 1 1605.0870099907077 89.070008798018037 possibilities: current fit 1 1605.2407178406609 89.129345018148257 possibilities: 500.00000000000000 2 0 2 1 1605.6001328330642 88.677484464188737 1000.0000000000000 2 0 2 1 1605.0597822014713 87.367209855000851 1000.0000000000000 2 0 2 1 1605.2143251758737 87.110103361728846 1250.0000000000000 8 0 8 1 1606.9007400161274 76.755974314057525 1250.0000000000000 7 1 8 1 1612.4785573870504 151.16816037524282 1375.0000000000000 6 2 8 1 1600.5068048515138 98.642210191614623 1375.0000000000000 7 1 8 1 1615.1581705681238 73.835629243246217 1500.0000000000000 6 2 8 1 1614.1724620039895 83.729370563492694 1500.0000000000000 6 2 8 1 1614.0597659138039 83.307171906784035 1625.0000000000000 6 2 8 1 1652.3609957348733 102.72548224718111 1625.0000000000000 3 5 8 1 1546.7386183558258 60.970123084840438 1750.0000000000000 0 8 8 1 1568.7592888255003 60.114706682722819 1750.0000000000000 3 5 8 1 1754.0504021692047 284.82486925584146 2000.0000000000000 0 8 8 1 1585.7233253123709 65.972932643767791 750.00000000000000 4 0 4 1 1604.8906197173098 87.324791994943041 1125.0000000000000 4 0 4 1 1604.8448953642931 80.898034483862645 1312.5000000000000 3 1 4 1 1602.2862059672159 117.25718901403874 1437.5000000000000 3 1 4 1 1604.5540268148247 88.240319166841644 1562.5000000000000 3 1 4 1 1630.6124848025333 87.007514963594360 1687.5000000000000 1 3 4 1 1588.8265381759372 69.681688121871474 1875.0000000000000 0 4 4 1 1579.1744742727521 63.158032505317237 === 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 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 8 MD duplicate(s) at 1750.0000000000000 K 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 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 8 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1400 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 4414.900860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1500 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -1801.534380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1600 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -4679.248620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1700 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 76.844930 Converged! Now running full trajectory... Completed! ==============================