======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.437641970000000 7.8316954100000000 8.1389394900000003 0.0000000000000000 7.8316984400000003 -8.1389394900000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.438 11.295 11.295 92.204 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 6.3843124266456469E-002 6.3843124266456469E-002 0.0000000000000000 6.1433077041138338E-002 -6.1433053273340740E-002 -9.5807080073661496E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 45 90 total: 135 POSCAR_STRCT atoms = 135 Accepted radius = 11 with 135 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps ['Hf', 'B'] elements: ['Hf', 'B'] counts: [45, 90] solid atom IDs: 1:135 liquid atom IDs: 136:270 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 = 1441.278939 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 = 29184.391600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -34593.314300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -3791.618430 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 = 28141.831400 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -31256.675530 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -1762.499941 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 = 47620.117200 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -5413.427800 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 22079.042840 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = -6626.107839 Step reduced to 0.00125 New scale = 1.0162500000000003 ============================== Iteration 5 Current scale = 1.0162500000000003 Pressure = 25301.042780 Step reduced to 0.000625 New scale = 1.0168750000000004 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/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 = 6625.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.9755793746372 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: 1.0168750000000004 ============================== Iteration 1 Current scale = 1.0168750000000004 Pressure = 160953.846000 New scale = 1.0268750000000004 ============================== Iteration 2 Current scale = 1.0268750000000004 Pressure = 97134.721300 New scale = 1.0368750000000004 ============================== Iteration 3 Current scale = 1.0368750000000004 Pressure = 44902.091550 New scale = 1.0468750000000004 ============================== Iteration 4 Current scale = 1.0468750000000004 Pressure = 10837.056310 New scale = 1.0568750000000005 ============================== Iteration 5 Current scale = 1.0568750000000005 Pressure = -30623.960600 Step reduced to 0.005 New scale = 1.0518750000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/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 = 9732.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9745.5974751173981 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: 1.0518750000000006 ============================== Iteration 1 Current scale = 1.0518750000000006 Pressure = 32068.095300 New scale = 1.0618750000000006 ============================== Iteration 2 Current scale = 1.0618750000000006 Pressure = -7794.628331 Step reduced to 0.005 New scale = 1.0568750000000007 ============================== Iteration 3 Current scale = 1.0568750000000007 Pressure = 3137.161420 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/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 = 14274.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14295.478753888194 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: 1.0518750000000006 ============================== Iteration 1 Current scale = 1.0518750000000006 Pressure = 14823.044530 New scale = 1.0618750000000006 ============================== Iteration 2 Current scale = 1.0618750000000006 Pressure = -16595.713394 Step reduced to 0.005 New scale = 1.0568750000000007 ============================== Iteration 3 Current scale = 1.0568750000000007 Pressure = 829.688500 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/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 = 14387.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14364.625808242907 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: 1.0518750000000006 ============================== Iteration 1 Current scale = 1.0518750000000006 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2691.3156548723114 STD_LMP = 193.02498240686768 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 = 2691.3156548723114 STD_LMP = 193.02498240686768 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 = -13769.549770 Step reduced to 0.005 New scale = 1.0468750000000007 ============================== Iteration 2 Current scale = 1.0468750000000007 Pressure = 243.518410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0468750000000007 ============================== Iteration 1 Current scale = 1.0468750000000007 Pressure = 6591.983084 New scale = 1.0568750000000007 ============================== Iteration 2 Current scale = 1.0568750000000007 Pressure = -25227.019967 Step reduced to 0.005 New scale = 1.0518750000000008 ============================== Iteration 3 Current scale = 1.0518750000000008 Pressure = -13105.930380 New scale = 1.0468750000000009 ============================== Iteration 4 Current scale = 1.0468750000000009 Pressure = 8961.683520 Step reduced to 0.0025 New scale = 1.0493750000000008 ============================== Iteration 5 Current scale = 1.0493750000000008 Pressure = -2575.850731 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0493750000000008 ============================== Iteration 1 Current scale = 1.0493750000000008 Pressure = -527.596543 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: 1.0568750000000007 ============================== Iteration 1 Current scale = 1.0568750000000007 Pressure = -5143.457180 Step reduced to 0.005 New scale = 1.0518750000000008 ============================== Iteration 2 Current scale = 1.0518750000000008 Pressure = 7619.518660 Step reduced to 0.0025 New scale = 1.0543750000000007 ============================== Iteration 3 Current scale = 1.0543750000000007 Pressure = -463.074300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0543750000000007 ============================== Iteration 1 Current scale = 1.0543750000000007 Pressure = -3839.389018 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0543750000000007 ============================== Iteration 1 Current scale = 1.0543750000000007 Pressure = 6440.896680 New scale = 1.0643750000000007 ============================== Iteration 2 Current scale = 1.0643750000000007 Pressure = -27937.066930 Step reduced to 0.005 New scale = 1.0593750000000008 ============================== Iteration 3 Current scale = 1.0593750000000008 Pressure = -20050.763810 New scale = 1.054375000000001 ============================== Iteration 4 Current scale = 1.054375000000001 Pressure = -8258.210503 New scale = 1.049375000000001 ============================== Iteration 5 Current scale = 1.049375000000001 Pressure = 17985.709770 Step reduced to 0.0025 New scale = 1.051875000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2704.08 K Uncertainty = 440.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2702.3910657461597 441.68218285724112 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 2 2 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: 1.0168750000000004 ============================== Iteration 1 Current scale = 1.0168750000000004 Pressure = 131735.394000 New scale = 1.0268750000000004 ============================== Iteration 2 Current scale = 1.026875000000000Pressure = 76499.247000 New scale = 1.0368750000000004 ============================== Iteration 3 Current scale = 1.0368750000000004 Pressure = 23276.400670 New scale = 1.0468750000000004 ============================== Iteration 4 Current scale = 1.0468750000000004 Pressure = -17864.457427 Step reduced to 0.005 New scale = 1.0418750000000006 ============================== Iteration 5 Current scale = 1.0418750000000006 Pressure = 9809.615140 Step reduced to 0.0025 New scale = 1.0443750000000005 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/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2746.16 K Uncertainty = 247.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2744.5088868657713 247.97019105475172 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 2 2 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 duplicate(s) 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: 1.0443750000000005 ============================== Iteration 1 Current scale = 1.0443750000000005 Pressure = -7023.492099 Step reduced to 0.005 New scale = 1.0393750000000006 ============================== Iteration 2 Current scale = 1.0393750000000006 Pressure = 18073.528510 Step reduced to 0.0025 New scale = 1.0418750000000006 ============================== Iteration 3 Current scale = 1.0418750000000006 Pressure = 292.643280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0418750000000006 ============================== Iteration 1 Current scale = 1.0418750000000006 Pressure = 8395.597250 New scale = 1.0518750000000006 ============================== Iteration 2 Current scale = 1.0518750000000006 Pressure = -25928.011940 Step reduced to 0.005 New scale = 1.0468750000000007 ============================== Iteration 3 Current scale = 1.0468750000000007 Pressure = -19211.062540 New scale = 1.0418750000000008 ============================== Iteration 4 Current scale = 1.0418750000000008 Pressure = 8416.689990 Step reduced to 0.0025 New scale = 1.0443750000000007 ============================== Iteration 5 Current scale = 1.0443750000000007 Pressure = 546.222180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0443750000000007 ============================== Iteration 1 Current scale = 1.0443750000000007 Pressure = -8928.253970 Step reduced to 0.005 New scale = 1.0393750000000008 ============================== Iteration 2 Current scale = 1.0393750000000008 Pressure = 18077.916910 Step reduced to 0.0025 New scale = 1.0418750000000008 ============================== Iteration 3 Current scale = 1.0418750000000008 Pressure = 5259.742612 New scale = 1.0443750000000007 ============================== Iteration 4 Current scale = 1.0443750000000007 Pressure = 1017.837828 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/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 3 | 1 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2644.18 K Uncertainty = 12036.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2644.1793546819995 11990.584215097602 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 2 2 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: 1.0168750000000004 ============================== Iteration 1 Current scale = 1.0168750000000004 Pressure = 7433.104540 New scale = 1.0268750000000004 ============================== Iteration 2 Current scale = 1.0268750000000004 Pressure = -30553.267300 Step reduced to 0.005 New scale = 1.0218750000000005 ============================== Iteration 3 Current scale = 1.0218750000000005 Pressure = -6016.644770 New scale = 1.0168750000000006 ============================== Iteration 4 Current scale = 1.0168750000000006 Pressure = 17568.444092 Step reduced to 0.0025 New scale = 1.0193750000000006 ============================== Iteration 5 Current scale = 1.0193750000000006 Pressure = -15910.185700 Step reduced to 0.00125 New scale = 1.0181250000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0181250000000006 ============================== Iteration 1 Current scale = 1.0181250000000006 Pressure = 20788.436700 New scale = 1.0281250000000006 ============================== Iteration 2 Current scale = 1.0281250000000006 Pressure = 19715.676693 New scale = 1.0381250000000006 ============================== Iteration 3 Current scale = 1.0381250000000006 Pressure = -43524.880710 Step reduced to 0.005 New scale = 1.0331250000000007 ============================== Iteration 4 Current scale = 1.0331250000000007 Pressure = -66134.032500 New scale = 1.0281250000000008 ============================== Iteration 5 Current scale = 1.0281250000000008 Pressure = -34658.702700 New scale = 1.023125000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.023125000000001 ============================== Iteration 1 Current scale = 1.023125000000001 Pressure = 8868.006458 New scale = 1.033125000000001 ============================== Iteration 2 Current scale = 1.033125000000001 Pressure = -15939.889900 Step reduced to 0.005 New scale = 1.028125000000001 ============================== Iteration 3 Current scale = 1.028125000000001 Pressure = -13830.244470 New scale = 1.0231250000000012 ============================== Iteration 4 Current scale = 1.0231250000000012 Pressure = -22136.688510 New scale = 1.0181250000000013 ============================== Iteration 5 Current scale = 1.0181250000000013 Pressure = 67945.552400 Step reduced to 0.0025 New scale = 1.0206250000000012 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/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/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 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2724.40 K Uncertainty = 261.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2726.5281708510138 263.94476177025768 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 2726.5281708510138 263.94476177025768 possibilities: current fit 1 2726.6555478824075 262.94278729203165 possibilities: 500.00000000000000 2 0 2 1 2726.4910670310892 261.936734173411068789 1000.0000000000000 2 0 2 1 2723.6334955604793 258.04494230829198 1000.0000000000000 2 0 2 1 2725.0114323131747 259.01553881320643 1500.0000000000000 2 0 2 1 2721.1544941709030 243.78291626793541 1500.0000000000000 2 0 2 1 2720.8290435499484 245.23221351726011 2000.0000000000000 8 0 8 1 2717.8941547647332 189.04019028671928 2000.0000000000000 7 1 8 1 2577.4409103222497 9643.0210870440096 2400.0000000000000 6 2 8 1 2732.1928994115119 268.82472641426455 2400.0000000000000 6 2 8 1 2734.0359396450285 270.40407475933551 2800.0000000000000 4 4 8 1 2760.8743122760307 251.26510174148351 2800.0000000000000 3 5 8 1 2648.5303619886899 165.05842351550334 3200.0000000000000 0 8 8 1 2642.7503444518106 143.98053030613028 3200.0000000000000 2 6 8 1 2758.4713632206999 10644.611206565465 3600.0000000000000 0 2 2 1 2691.8811546114039 193.35837028895995 750.00000000000000 4 0 4 1 2724.2375943831144 257.34562983844671 1250.0000000000000 4 0 4 1 2716.6968488512998 234.33557403268875 1750.0000000000000 4 0 4 1 2712.8997097165716 204.89220971290314 2200.0000000000000 3 1 4 1 2770.4792401356458 461.12715885892987 2600.0000000000000 2 2 4 1 2693.0149051354015 226.38154386756568 3000.0000000000000 1 3 4 1 2693.6949203804493 181.62769636485262 3400.0000000000000 0 4 4 1 2655.7463470492439 149.89256381671581 === 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: 1.0568750000000007 ============================== Iteration 1 Current scale = 1.0568750000000Pressure = 4633.063440 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/05e3a1bb-4de2-4f1b-9c52-7637fd3bd315/HfB2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 9 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 | 3 | 1 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2691.91 K Uncertainty = 193.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2691.3156548723114 193.02498240686768 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 2 2 4 3200 0 4 4 3600 0 2 2 current fit 1 2691.3156548723114 193.02498240686768 possibilities: current fit 1 2691.5835205336248 193.79863601461679 possibilities: 500.00000000000000 2 0 2 1 2691.7390742837156 194.44479598535611 1000.0000000000000 2 0 2 1 2690.6829960456412 192.92610780149320 1000.0000000000000 2 0 2 1 2691.6522785477682 192.71755563497896 1500.0000000000000 2 0 2 1 2691.2774700431164 189.39336812118867 1500.0000000000000 2 0 2 1 2692.1737057927185 189.87557123131211 2000.0000000000000 8 0 8 1 2701.0925821984347 165.58999864497954 2000.0000000000000 7 1 8 1 2717.6826411885368 435.65273186529066 2400.0000000000000 6 2 8 1 2690.7583031924141 188.64690133760337 2400.0000000000000 6 2 8 1 2691.1203235879125 187.60971069468977 2800.0000000000000 4 4 8 1 2727.1656852868714 181.12711104558289 2800.0000000000000 3 5 8 1 2641.6873130778990 150.97887203286481 3200.0000000000000 0 8 8 1 2640.3983571376966 140.80920973705153 3200.0000000000000 2 6 8 1 2870.0919924372329 401.64844956152621 3600.0000000000000 0 4 4 1 2669.2810134939391 161.13522797450221 750.00000000000000 4 0 4 1 2691.5595121491647 194.34133130758482 1250.0000000000000 4 0 4 1 2689.2944254385275 186.83143180051113 1750.0000000000000 4 0 4 1 2694.1346990409165 175.72634953935966 2200.0000000000000 3 1 4 1 2669.6995510264246 241.37376922620473 2600.0000000000000 2 2 4 1 2664.4594564284221 170.08312615765368 3000.0000000000000 1 3 4 1 2683.1367021967703 164.75516783749654 3400.0000000000000 0 4 4 1 2652.7480198578878 146.17462712408221 === 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 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, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0568750000000007 ============================== Iteration 1 Current scale = 1.0568750000000007 Pressure = 16564.030560 New scale = 1.0668750000000007 ============================== Iteration 2 Current scale = 1.0668750000000007 Pressure = -9228.445570 Step reduced to 0.005 New scale = 1.0618750000000008 ============================== Iteration 3 Current scale = 1.0618750000000008 Pressure = 2721.999551 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0618750000000008 ============================== Iteration 1 Current scale = 1.0618750000000008