======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 13.916855959999999 12.530714070000000 5.4259596600000002 0.0000000000000000 -4.6990206800000003 13.564899150000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.917 13.655 14.356 85.693 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 6.9394700289626590E-002 -2.7757880115850633E-002 -0.0000000000000000 2.4039038413592433E-002 6.4104062823250471E-002 7.1855310055246133E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 92 184 total: 276 POSCAR_STRCT atoms = 276 Accepted radius = 14 with 276 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps ['Hf', 'B'] elements: ['Hf', 'B'] counts: [92, 184] solid atom IDs: 1:276 liquid atom IDs: 277:552 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 = 1408.629675 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 28118.231200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -35299.583900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4938.712850 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 30130.293500 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -33595.319900 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -1277.902563 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 112450.454800 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 57933.395200 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 9805.500360 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = -29476.600390 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = -10910.428620 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6611.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6622.7395582622921 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 85099.482200 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 30273.254200 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -2384.347550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9726.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9761.8736512295254 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 40524.396600 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = 2584.752910 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14263.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14276.697498186400 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 17448.467110 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -17242.902220 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -734.660220 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14395.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14380.161568567863 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -3122.873086 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -9465.708200 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2407.7046597535013 STD_LMP = 100.51813169017204 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 = 2407.7046597535013 STD_LMP = 100.51813169017204 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Pressure = 19124.157520 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 8032.541510 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = -3208.690330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -8719.999010 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 17551.245160 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 4795.014750 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -6388.831210 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = 10071.211300 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = 9162.091990 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = -5411.014580 Step reduced to 0.00125 New scale = 1.0537500000000006 ============================== Iteration 5 Current scale = 1.0537500000000006 Pressure = -129.697890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 2222.389220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 5194.963160 New scale = 1.0637500000000006 ============================== Iteration 2 Current scale = 1.0637500000000006 Pressure = -34634.153790 Step reduced to 0.005 New scale = 1.0587500000000007 ============================== Iteration 3 Current scale = 1.0587500000000007 Pressure = -11760.935962 New scale = 1.0537500000000009 ============================== Iteration 4 Current scale = 1.0537500000000009 Pressure = 8150.447040 Step reduced to 0.0025 New scale = 1.0562500000000008 ============================== Iteration 5 Current scale = 1.0562500000000008 Pressure = -4748.453660 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2476.79 K Uncertainty = 356.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2476.9475097812419 355.02897334705256 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 3 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 66635.244400 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 17594.855150 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -23145.936540 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -6613.058850 New scale = 1.0400000000000007 ============================== Iteration 5 Current scale = 1.0400000000000007 Pressure = 12641.275720 Step reduced to 0.0025 New scale = 1.0425000000000006 Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2609.55 K Uncertainty = 241.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2608.8099493579934 243.58707228583935 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 1 3 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicats) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 5260.425100 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -38433.111800 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -15786.863800 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 1488.021900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 105.500910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 2277.656110 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 2 | 2 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2353.79 K Uncertainty = 336.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2352.7995695687569 339.11786375792741 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 2 2 4 2800 1 3 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 22081.062340 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -18841.070020 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -7673.915360 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 13083.300120 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 5 Current scale = 1.0325000000000006 Pressure = 14297.301320 New scale = 1.0350000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -622.518570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 4173.859310 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2468.73 K Uncertainty = 177.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2468.2852215301627 176.86128322604162 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 3200 0 4 4 3600 0 1 1 current fit 1 2468.2852215301627 176.86128322604162 possibilities: current fit 1 2468.2667496135250 177.02053808181213 possibilities: 500.00000000000000 2 0 2 1 2467.6870156147816 176.96040403203074 1000.0000000000000 2 0 2 1 2467.4620313723158 175.47111451049363 1000.0000000000000 2 0 2 1 2468.0927079604621 175.69703313592640 1500.0000000000000 2 0 2 1 2471.0868200904088 171.10496939890689 1500.0000000000000 2 0 2 1 2471.3028914828260 170.81772717937582 2000.0000000000000 8 0 8 1 2501.2609843849523 141.04556967318049 2000.0000000000000 6 2 8 1 2384.0151317565119 373.00212249996480 2400.0000000000000 4 4 8 1 2444.9782442880423 156.92294102526094 2400.0000000000000 5 3 8 1 2523.3063171719109 151.23577279556980 2800.0000000000000 2 6 8 1 2468.3354756504359 165.29780062794222 2800.0000000000000 2 6 8 1 2468.8335647745444 164.38806044870157 3200.0000000000000 0 8 8 1 2445.9819132612829 143.96760396304148 3200.0000000000000 1 7 8 1 2493.6359391694787 210.45983400962140 3600.0000000000000 0 2 2 1 2462.0086599083752 165.51173223751309 750.00000000000000 4 0 4 1 2468.7326373541705 175.82048094981761 1250.0000000000000 4 0 4 1 2470.1300645047818 168.91524854097045 1750.0000000000000 4 0 4 1 2484.1418791396932 153.39786748175806 2200.0000000000000 3 1 4 1 2464.5899396952277 162.64733328370414 2600.0000000000000 1 3 4 1 2429.8629067703760 150.13041387558422 3000.0000000000000 0 4 4 1 2435.2811999930204 139.64416141708665 3400.0000000000000 0 4 4 1 2451.3728562237429 147.53083903754123 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 2 MD duplicate(s) at 3600.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 2 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -2029.665620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2462.59 K Uncertainty = 165.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2462.5590302205596 165.45200627277296 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 3200 0 4 4 3600 0 2 2 current fit 1 2462.5590302205596 165.45200627277296 possibilities: current fit 1 2463.2062474448426 165.08694210504072 possibilities: 500.00000000000000 2 0 2 1 2462.5847593780259 165.57416977763990 1000.0000000000000 2 0 2 1 2462.3786067170049 165.16725865263240 1000.0000000000000 2 0 2 1 2462.8155602146812 165.34582028505139 1500.0000000000000 2 0 2 1 2465.1901294924987 161.28594660817950 1500.0000000000000 2 0 2 1 2465.8684955527715 161.92453453339695 2000.0000000000000 8 0 8 1 2495.7455091649081 136.06145590707160 2000.0000000000000 6 2 8 1 2325.3526048229514 244.61529878000249 2400.0000000000000 4 4 8 1 2439.7873996541744 144.30893048181659 2400.0000000000000 5 3 8 1 2514.8194183149121 138.16643566386520 2800.0000000000000 2 6 8 1 2466.4288928114097 158.59004611753363 2800.0000000000000 2 6 8 1 2465.9461993801460 159.05187006106456 3200.0000000000000 0 8 8 1 2445.1315102190010 142.01126227675687 3200.0000000000000 1 7 8 1 2488.3254479028965 196.86388381122620 3600.0000000000000 0 4 4 1 2456.8821938940246 153.96552372730804 750.00000000000000 4 0 4 1 2462.8968007772055 164.13928785902044 1250.0000000000000 4 0 4 1 2465.6709198002900 159.45317296608451 1750.0000000000000 4 0 4 1 2478.2019488082142 146.81750015348211 2200.0000000000000 3 1 4 1 2456.4822761176811 149.28185250029205 2600.0000000000000 1 3 4 1 2428.7793534092862 143.54290565512096 3000.0000000000000 0 4 4 1 2434.2096498481892 137.23676189393279 3400.0000000000000 0 4 4 1 2450.8360907207025 144.51989380867721 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 8 MD duplicate(s) at 2000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2000, 2000, 8 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1400 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 18634.627700 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -29286.716910 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -15949.644510 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 8554.696104 Step reduced to 0.0025 New scale = 1.0375000000000008 ============================== Iteration 5 Current scale = 1.0375000000000008 Pressure = -3376.514070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1500 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = -2616.855090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1600 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = -4574.344989 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1700 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 3299.415200 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2400 | 2 | 2 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2497.06 K Uncertainty = 136.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2496.4447780904807 135.92516509297337 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 8 0 8 2400 2 2 4 2800 1 3 4 3200 0 4 4 3600 0 2 2 current fit 1 2496.4447780904807 135.92516509297337 possibilities: current fit 1 2496.5589526850108 136.02800228323156 possibilities: 500.00000000000000 2 0 2 1 2496.9088748047411 136.17445446452089 1000.0000000000000 2 0 2 1 2497.4752966640140 136.32834199076888 1000.0000000000000 2 0 2 1 2496.6700892179947 136.17610937617826 1500.0000000000000 2 0 2 1 2496.5255474640144 134.94046762026863 1500.0000000000000 2 0 2 1 2497.1979766994004 135.28452761578339 2000.0000000000000 16 0 16 1 2517.8010305982648 122.62787876849514 2000.0000000000000 12 4 16 1 2349.4741483849511 213.17766774748284 2400.0000000000000 4 4 8 1 2465.7241166565873 116.47032198398914 2400.0000000000000 5 3 8 1 2528.9377072380098 119.66891323567590 2800.0000000000000 2 6 8 1 2508.7746512162621 125.05262877377109 2800.0000000000000 2 6 8 1 2507.8098544791674 124.83279831981689 3200.0000000000000 0 8 8 1 2476.0816227852947 119.42087606680197 3200.0000000000000 1 7 8 1 2548.0910032681422 152.78566547067601 3600.0000000000000 0 4 4 1 2490.0977536995483 129.16180174531968 750.00000000000000 4 0 4 1 2496.9583820878979 136.35096071072905 1250.0000000000000 4 0 4 1 2497.1400216474449 135.74610939138236 1750.0000000000000 4 0 4 1 2499.9833933827517 132.26259197964666 2200.0000000000000 3 1 4 1 2476.4291011451346 131.60334700280436 2600.0000000000000 1 3 4 1 2465.8706507123438 111.63610741520054 3000.0000000000000 0 4 4 1 2466.6857122104693 115.29406600158116 3400.0000000000000 0 4 4 1 2482.5972969920194 122.83749512137216 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 14011.845790 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -19943.154894 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = -8789.249280 New scale = 1.042500000000001 ============================== Iteration 4 Current scale = 1.042500000000001 Pressure = 17124.915870 Step reduced to 0.0025 New scale = 1.045000000000001 ============================== Iteration 5 Current scale = 1.045000000000001 Pressure = 4110.939604 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = 4233.065930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = 2573.875839 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = 6361.018333 New scale = 1.055000000000001 ============================== Iteration 2 Current scale = 1.055000000000001 Pressure = -37164.975600 Step reduced to 0.005 New scale = 1.0500000000000012 ============================== Iteration 3 Current scale = 1.0500000000000012 Pressure = -12278.514290 New scale = 1.0450000000000013 ============================== Iteration 4 Current scale = 1.0450000000000013 Pressure = 7696.831858 Step reduced to 0.0025 New scale = 1.0475000000000012 ============================== Iteration 5 Current scale = 1.0475000000000012 Pressure = -8796.745160 Step reduced to 0.00125 New scale = 1.0462500000000012 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2400 | 2 | 2 | 4 2600 | 0 | 4 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2407.67 K Uncertainty = 99.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2407.4805475405174 100.36028012205216 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 8 0 8 2400 2 2 4 2600 0 4 4 2800 1 3 4 3200 0 4 4 3600 0 2 2 current fit 1 2407.4805475405174 100.36028012205216 possibilities: current fit 1 2407.5328860942882 100.58999325171207 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ------ 1000/1 -8.657813 0.129560 1004.136654 10.235089 -3391.623701 0.00000015 up 1.150e-08 P1 (1) 1500/1 -8.584484 0.193062 1496.305670 10.376726 -4269.151760 -0.00000226 down 9.470e-08 2000/1 -8.425838 0.260268 2017.172810 10.642035 -2490.069592 -0.00003269 down 9.810e-09 P1 (1) 2000/2 -8.333239 0.261496 2026.691325 10.810793 1235.163198 -0.00001675 down 1.750e-06 P1 (1) 2000/3 -8.385841 0.264502 2049.990200 10.730345 -2023.548444 -0.00002629 down 2.160e-06 P1 (1) 2000/4 -8.419550 0.260770 2021.065970 10.559006 21539.197160 -0.00002659 down 2.360e-07 2000/5 -8.389170 0.264736 2051.805015 10.683963 2627.905793 -0.00002759 down 1.360e-06 P1 (1) 2000/6 -8.328316 0.265849 2060.433535 10.878492 -12396.512025 -0.00002638 down 7.490e-07 2000/7 -8.388434 0.262016 2030.726105 10.740681 -8104.597540 -0.00003727 down 6.500e-07 P1 (1) 2000/8 -8.323612 0.259157 2008.565650 10.855326 323.691307 -0.00002168 down 1.400e-06 P1 (1) 2400/1 -8.212903 0.313795 2432.029490 11.118736 -2685.187495 -0.00001959 down 1.310e-06 P1 (1) 2400/2 -8.198510 0.312588 2422.671230 11.232545 -19149.653210 -0.00003113 down 4.980e-06 P1 (1) 2400/3 -8.133898 0.312984 2425.741430 11.345011 -13404.088715 -0.00001902 down 6.890e-06 P1 (1) 2400/4 -8.185791 0.311382 2413.328395 11.252059 -16778.285060 -0.00002878 down 2.910e-06 2600/1 -8.078460 0.341112 2643.745280 11.474678 -11815.709420 -0.00001772 down 1.520e-05 P1 (1) 2600/2 -8.090469 0.339189 2628.841455 11.498064 -15970.868425 -0.00001994 down 1.170e-05 P1 (1) 2600/3 -8.118559 0.337634 2616.793090 11.377853 -11244.552340 -0.00002102 down 6.930e-06 P1 (1) 2600/4 -8.126974 0.343263 2660.416020 11.373622 -15765.207370 -0.00002309 down 5.830e-06 P1 (1) 2800/1 -8.069283 0.368515 2856.132120 11.526029 -16163.674760 -0.00002310 down 2.850e-06 P1 (1) 2800/2 -8.020743 0.361777 2803.907290 11.536080 -1920.279574 -0.00001298 down 1.180e-05 P1 (1) 2800/3 -8.009053 0.361321 2800.371640 11.586491 -8096.731905 -0.00001121 down 1.370e-05 P1 (1) 2800/4 -8.059676 0.366986 2844.276580 11.539630 -16365.990250 -0.00001740 down 1.050e-05 P1 (1) 3200/1 -7.889704 0.417169 3233.219910 11.884018 -6073.814618 -0.00000413 down 1.940e-05 P1 (1) 3200/2 -7.897118 0.417265 3233.959775 11.873216 -9427.527135 -0.00000521 down 3.420e-05 P1 (1) 3200/3 -7.893286 0.416834 3230.617365 11.999712 -21185.027595 -0.00001076 down 2.760e-05 P1 (1) 3200/4 -7.907156 0.413321 3203.394565 11.843079 -5960.008202 -0.00000915 down 1.440e-05 P1 (1) 3600/1 -7.766690 0.467978 3627.007300 12.215985 -10197.704590 0.00000057 up 3.360e-05 P1 (1) 3600/2 -7.769060 0.463385 3591.405940 12.205622 -9588.820159 -0.00000029 down 4.640e-05 P1 (1) 500/1 -8.726040 0.064841 502.545428 10.091462 207.860248 -0.00000008 down 2.460e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2400 | 2 | 2 | 4 2600 | 0 | 4 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2407.70 K Uncertainty = 100.52 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/6c1e2716-f630-4c36-91dd-3600b4e5c12a/HfB2/Dir_lammps/cost_table.out Collected 107 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 29 Total log files (incl. subruns) = 107 Total wall time = 7:15:30 Total seconds = 26130 Total GPU hours = 7.26 ====================================