======================================================================================================= 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 -10.657164180000001 -7.9188089700000006 8.2294698799999999 0.0000000000000000 7.9188180300000006 8.2294699300000005 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.657 11.421 11.421 87.796 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002 0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002 -9.3833592418203687E-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 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', '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 = -827.958227 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 = 20990.247800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -45033.694600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -12665.817980 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 20990.247800 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 3959.367030 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 28929.512200 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -35348.038600 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -3977.924840 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 124814.448000 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 74791.325200 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 28903.281800 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -13714.426878 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = 6028.525100 Step reduced to 0.0025 New scale = 1.0350000000000004 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/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 = 7241.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7248.3604938701583 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -30083.873900 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -25383.166380 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = -1277.316514 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6957.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6961.6899560464690 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -15008.599682 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 17548.184390 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 7646.760340 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -8892.951311 Step reduced to 0.00125 New scale = 1.0337500000000004 ============================== Iteration 5 Current scale = 1.0337500000000004 Pressure = 1558.907155 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6707.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6703.7860466870825 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 7366.380480 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = -36822.741900 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = -20284.614990 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = 5991.334170 Step reduced to 0.0025 New scale = 1.0362500000000006 ============================== Iteration 5 Current scale = 1.0362500000000006 Pressure = -8548.240760 Step reduced to 0.00125 New scale = 1.0350000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -516.887870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -10372.632259 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = 14589.323643 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = 2467.355980 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -4277.173900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', '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 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 10 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 1 | 1 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2007.02 K Uncertainty = 5448.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2007.0200153599999 5423.7557972571913 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 1 1 2 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -5503.407860 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 16730.488140 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 11021.062880 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 2749.716845 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 5061.820238 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -37746.849930 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -16595.301036 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = -108.439030 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 10810.268990 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -26190.718500 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -4486.410660 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1995.47 K Uncertainty = 5560.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1995.4711396559599 5539.9183080945604 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -7702.440910 Step reduced to 0.005 New scale = 1.0350000000000008 ============================== Iteration 2 Current scale = 1.0350000000000008 Pressure = 19270.631220 Step reduced to 0.0025 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = 5123.317720 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = -1108.680680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -222.487360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 1752.548980 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2331.14 K Uncertainty = 6864.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2331.1353079999999 6864.1832649353164 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 3 1 4 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 8239.963630 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -25934.456138 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = -10339.264154 New scale = 1.040000000000001 ============================== Iteration 4 Current scale = 1.040000000000001 Pressure = 11594.995310 Step reduced to 0.0025 New scale = 1.0425000000000009 ============================== Iteration 5 Current scale = 1.0425000000000009 Pressure = -7372.880660 Step reduced to 0.00125 New scale = 1.041250000000001 Now running full trajectory... /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', '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 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2331.14 K Uncertainty = 6861.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2331.1353079999999 6886.6632376509979 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 3 1 4 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 6722.867954 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -26477.397180 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = -6686.842300 New scale = 1.040000000000001 ============================== Iteration 4 Current scale = 1.040000000000001 Pressure = 8800.189680 Step reduced to 0.0025 New scale = 1.0425000000000009 ============================== Iteration 5 Current scale = 1.0425000000000009 Pressure = -1271.036480 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 2400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2219.70 K Uncertainty = 7975.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2219.7011360000001 7953.9556083211237 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 3 1 4 2400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -8956.893600 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = 15935.241440 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = 10381.217580 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = -7414.445618 Step reduced to 0.00125 New scale = 1.041250000000001 ============================== Iteration 5 Current scale = 1.041250000000001 Pressure = 5329.127722 Step reduced to 0.000625 New scale = 1.041875000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.041875000000001 ============================== Iteration 1 Current scale = 1.041875000000001 Pressure = -3921.724783 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.041875000000001 ============================== Iteration 1 Current scale = 1.041875000000001 Pressure = -1457.772526 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 2400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2155.47 K Uncertainty = 7620.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2155.4663359108999 7628.2083990613919 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 3 1 4 2400 0 4 4 current fit 1 2155.4663359108999 7628.2083990613919 possibilities: current fit 1 2155.4663359108999 7629.3848357635497 possibilities: 500.00000000000000 2 0 2 1 2162.0804037440003 7508.9209429346811 1000.0000000000000 2 0 2 1 2150.2542568784002 7350.7948378108758 1000.0000000000000 2 0 2 1 2150.2542568784002 7372.1082739905005 1500.0000000000000 2 0 2 1 2152.0252508779358 6022.0841605762544 1500.0000000000000 2 0 2 1 2152.0252508779358 5995.5854480018133 1750.0000000000000 2 0 2 1 2153.8159392972425 5972.0369500603965 1750.0000000000000 2 0 2 1 2153.8159392972425 5958.9012090027109 1875.0000000000000 8 0 8 1 2161.4418412740160 1322.6370768726306 1875.0000000000000 6 2 8 1 2107.1832599999998 8211.5017098815351 2000.0000000000000 4 4 8 1 2100.9578288096000 7825.1899284260562 2000.0000000000000 6 2 8 1 2180.7410993844201 5287.2352017273734 2200.0000000000000 6 2 8 1 2197.3788145640001 7543.9640986468612 2200.0000000000000 3 5 8 1 2103.5036491842775 113.26004636800745 2400.0000000000000 0 8 8 1 2132.9164302559375 93.137259280743507 750.00000000000000 4 0 4 1 2151.4488730395997 6883.7947130500779 1250.0000000000000 4 0 4 1 2156.9948348458197 4686.6661255060217 1625.0000000000000 4 0 4 1 2150.8224032613198 946.68108599644188 1812.5000000000000 4 0 4 1 2157.4516003350050 894.34223659279644 1937.5000000000000 3 1 4 1 2135.3204406986933 6271.1497544224940 2100.0000000000000 2 2 4 1 2132.9912083199997 7577.2917363491215 2300.0000000000000 1 3 4 1 2149.6862118099998 541.17191744629440 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.041875000000001 ============================== Iteration 1 Current scale = 1.041875000000001 Pressure = -942.371850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.041875000000001 ============================== Iteration 1 Current scale = 1.041875000000001 Pressure = 6904.824040 New scale = 1.051875000000001 ============================== Iteration 2 Current scale = 1.051875000000001 Pressure = -31613.418290 Step reduced to 0.005 New scale = 1.046875000000001 ============================== Iteration 3 Current scale = 1.046875000000001 Pressure = -15375.551720 New scale = 1.0418750000000012 ============================== Iteration 4 Current scale = 1.0418750000000012 Pressure = 2011.694196 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0418750000000012 ============================== Iteration 1 Current scale = 1.0418750000000012 Pressure = -6329.095430 Step reduced to 0.005 New scale = 1.0368750000000013 ============================== Iteration 2 Current scale = 1.0368750000000013 Pressure = 13260.441270 Step reduced to 0.0025 New scale = 1.0393750000000013 ============================== Iteration 3 Current scale = 1.0393750000000013 Pressure = 9961.548809 New scale = 1.0418750000000012 ============================== Iteration 4 Current scale = 1.0418750000000012 Pressure = 1651.316658 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', '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 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 2400 | 1 | 5 | 6 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2178.22 K Uncertainty = 7801.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2178.2205740506997 7770.9653516620856 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 3 1 4 2400 1 5 6 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 1 MD duplicate(s) at 2600.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0418750000000012 ============================== Iteration 1 Current scale = 1.0418750000000012 Pressure = 10680.198900 New scale = 1.0518750000000012 ============================== Iteration 2 Current scale = 1.0518750000000012 Pressure = -24374.774440 Step reduced to 0.005 New scale = 1.0468750000000013 ============================== Iteration 3 Current scale = 1.0468750000000013 Pressure = -6175.959954 New scale = 1.0418750000000014 ============================== Iteration 4 Current scale = 1.0418750000000014 Pressure = 7035.687860 Step reduced to 0.0025 New scale = 1.0443750000000014 ============================== Iteration 5 Current scale = 1.0443750000000014 Pressure = 313.509393 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 2400 | 1 | 5 | 6 2600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2182.71 K Uncertainty = 8334.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2182.7118022320001 8329.8070307467078 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 3 1 4 2400 1 5 6 2600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0443750000000014 ============================== Iteration 1 Current scale = 1.0443750000000014 Pressure = 1884.461770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0443750000000014 ============================== Iteration 1 Current scale = 1.0443750000000014 Pressure = 1358.971404 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0443750000000014 ============================== Iteration 1 Current scale = 1.0443750000000014 Pressure = 5967.898300 New scale = 1.0543750000000014 ============================== Iteration 2 Current scale = 1.0543750000000014 Pressure = -26211.112665 Step reduced to 0.005 New scale = 1.0493750000000015 ============================== Iteration 3 Current scale = 1.0493750000000015 Pressure = -17570.805640 New scale = 1.0443750000000016 ============================== Iteration 4 Current scale = 1.0443750000000016 Pressure = -2704.199600 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/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 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 2400 | 1 | 5 | 6 2600 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2205.32 K Uncertainty = 8304.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2205.3158891499997 8287.8499086817628 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 3 1 4 2400 1 5 6 2600 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 1 MD duplicate(s) at 2800.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0443750000000016 ============================== Iteration 1 Current scale = 1.0443750000000016 Pressure = 2314.775730 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 2400 | 1 | 5 | 6 2600 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2360.80 K Uncertainty = 480.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2361.5380287942453 480.39772114226741 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 3 1 4 2400 1 5 6 2600 1 3 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0443750000000016 ============================== Iteration 1 Current scale = 1.0443750000000016 Pressure = 13273.569600 New scale = 1.0543750000000016 ============================== Iteration 2 Current scale = 1.0543750000000016 Pressure = -29747.336270 Step reduced to 0.005 New scale = 1.0493750000000017 ============================== Iteration 3 Current scale = 1.0493750000000017 Pressure = -6566.975002 New scale = 1.0443750000000018 ============================== Iteration 4 Current scale = 1.0443750000000018 Pressure = 10008.954880 Step reduced to 0.0025 New scale = 1.0468750000000018 ============================== Iteration 5 Current scale = 1.0468750000000018 Pressure = -5148.592990 Step reduced to 0.00125 New scale = 1.0456250000000018 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0456250000000018 ============================== Iteration 1 Current scale = 1.0456250000000018 Pressure = 12282.752270 New scale = 1.0556250000000018 ============================== Iteration 2 Current scale = 1.0556250000000018 Pressure = -27126.431450 Step reduced to 0.005 New scale = 1.050625000000002 ============================== Iteration 3 Current scale = 1.050625000000002 Pressure = -16616.462576 New scale = 1.045625000000002 ============================== Iteration 4 Current scale = 1.045625000000002 Pressure = 4411.158062 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', '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 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 2400 | 1 | 5 | 6 2600 | 1 | 3 | 4 2800 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2238.31 K Uncertainty = 185.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2238.1511182177628 186.12240182444665 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 3 1 4 2400 1 5 6 2600 1 3 4 2800 0 2 2 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.045625000000002 ============================== Iteration 1 Current scale = 1.045625000000002 Pressure = 15956.840155 New scale = 1.055625000000002 ============================== Iteration 2 Current scale = 1.055625000000002 Pressure = -26515.036620 Step reduced to 0.005 New scale = 1.0506250000000021 ============================== Iteration 3 Current scale = 1.0506250000000021 Pressure = -11582.325040 New scale = 1.0456250000000022 ============================== Iteration 4 Current scale = 1.0456250000000022 Pressure = 2568.363930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0456250000000022 ============================== Iteration 1 Current scale = 1.0456250000000022 Pressure = 2805.407340 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 2400 | 1 | 5 | 6 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2203.16 K Uncertainty = 123.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2204.1153748478118 123.99531761797780 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 3 1 4 2400 1 5 6 2600 1 3 4 2800 0 4 4 current fit 1 2204.1153748478118 123.99531761797780 possibilities: current fit 1 2203.7246862475167 124.03198074930179 possibilities: 500.00000000000000 2 0 2 1 2204.1320514498916 123.99407132754749 1000.0000000000000 2 0 2 1 2204.0195638083956 123.43959910672611 1000.0000000000000 2 0 2 1 2204.0640871572596 123.08636988795720 1500.0000000000000 2 0 2 1 2206.3597954776428 118.29679005745007 1500.0000000000000 2 0 2 1 2206.8682985602745 118.14173145549240 1750.0000000000000 2 0 2 1 2210.5553610057768 115.84337180050316 1750.0000000000000 2 0 2 1 2210.3936513617100 115.44602544098298 1875.0000000000000 8 0 8 1 2232.5619225136643 99.529767397428785 1875.0000000000000 6 2 8 1 2150.2369051668643 169.72224713727547 2000.0000000000000 4 4 8 1 2165.5511388860541 131.56822613900474 2000.0000000000000 6 2 8 1 2249.8434688316174 98.770719037623252 2200.0000000000000 6 2 8 1 2249.0285886465595 116.81661952614270 2200.0000000000000 3 5 8 1 2113.8132103487537 111.65427001242504 2400.0000000000000 2 10 12 1 2170.7135530803134 102.26436495663106 2400.0000000000000 6 6 12 1 2447.0318162559624 409.76936120835950 2600.0000000000000 2 6 8 1 2206.9129402244298 122.20339944717526 2600.0000000000000 1 7 8 1 2177.0555484312622 98.778292518606676 2800.0000000000000 0 8 8 1 2186.7562270884232 101.46653070858429 750.00000000000000 4 0 4 1 2203.4249632013853 123.21111679382705 1250.0000000000000 4 0 4 1 2206.7812768916606 116.56403300777991 1625.0000000000000 4 0 4 1 2214.6158703187575 106.58613272804811 1812.5000000000000 4 0 4 1 2226.8625506394505 100.97816681518948 1937.5000000000000 3 1 4 1 2202.7961416984549 118.88961628991019 2100.0000000000000 2 2 4 1 2183.1727973306211 118.62329370159405 2300.0000000000000 1 3 4 1 2176.3805533493401 109.79727508648340 2500.0000000000000 1 3 4 1 2200.9211411001875 115.43971089346098 2700.0000000000000 0 4 4 1 2183.1847073928220 100.43801213280886 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 2 MD duplicate(s) at 1750.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 1750, 1750, 2 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 3020.969181 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 2400 | 1 | 5 | 6 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2210.11 K Uncertainty = 115.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2210.1912376592163 115.15955539350875 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 4 0 4 2000 2 2 4 2200 3 1 4 2400 1 5 6 2600 1 3 4 2800 0 4 4 current fit 1 2210.1912376592163 115.15955539350875 possibilities: current fit 1 2210.0459977588071 115.82103721216623 possibilities: 500.00000000000000 2 0 2 1 2210.6412508110134 115.72944082373684 1000.0000000000000 2 0 2 1 2210.2084251835322 114.85044806743370 1000.0000000000000 2 0 2 1 2210.3594762543289 114.96086238160872 1500.0000000000000 2 0 2 1 2211.7828704340200 112.14517313232867 1500.0000000000000 2 0 2 1 2212.2730334671728 112.48308340269635 1750.0000000000000 4 0 4 1 2219.2007053463908 105.50143192282289 1750.0000000000000 4 0 4 1 2218.8297729982196 105.64933902587337 1875.0000000000000 8 0 8 1 2234.6452333336238 97.104672083618738 1875.0000000000000 6 2 8 1 2158.4914221748395 149.68301455332224 2000.0000000000000 4 4 8 1 2172.8141229728226 120.34445081083042 2000.0000000000000 6 2 8 1 2250.7411845375082 96.088871152912517 2200.0000000000000 6 2 8 1 2252.1138499882018 109.57661862092152 2200.0000000000000 3 5 8 1 2125.0539618016264 100.63133111767866 2400.0000000000000 2 10 12 1 2178.8088646589936 95.222748423984498 2400.0000000000000 6 6 12 1 2393.8415475088109 256.13892754283745 2600.0000000000000 2 6 8 1 2215.8276239599659 113.47985574674180 2600.0000000000000 1 7 8 1 2183.0475766944414 94.509520493399791 2800.0000000000000 0 8 8 1 2193.1189307845389 96.727619192484227 750.00000000000000 4 0 4 1 2210.7057994674255 115.66175022829039 1250.0000000000000 4 0 4 1 2211.6187567373422 111.19431341934944 1625.0000000000000 4 0 4 1 2218.3872725586139 103.78436583218497 1812.5000000000000 4 0 4 1 2229.2874256667255 98.932536589382480 1937.5000000000000 3 1 4 1 2205.4878937201543 111.26820646390100 2100.0000000000000 2 2 4 1 2189.1608392128855 109.27192420052917 2300.0000000000000 1 3 4 1 2184.1899295067105 101.15113246508834 2500.0000000000000 1 3 4 1 2208.1141743236417 107.60174472921315 2700.0000000000000 0 4 4 1 2189.0704677853400 95.494422774029431 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2600.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 8 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1400 ... Using scale from current temperature folder: 1.0443750000000016 ============================== Iteration 1 Current scale = 1.0443750000000016 Pressure = 9012.358660 New scale = 1.0543750000000016 ============================== Iteration 2 Current scale = 1.0543750000000016 Pressure = -34484.698840 Step reduced to 0.005 New scale = 1.0493750000000017 ============================== Iteration 3 Current scale = 1.0493750000000017 Pressure = -13841.167330 New scale = 1.0443750000000018 ============================== Iteration 4 Current scale = 1.0443750000000018 Pressure = -1805.140110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1500 ... Using scale from current temperature folder: 1.0443750000000018 ============================== Iteration 1 Current scale = 1.0443750000000018 Pressure = -2937.150493 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1600 ... Using scale from current temperature folder: 1.0443750000000018 ============================== Iteration 1 Current scale = 1.0443750000000018 Pressure = 1185.714700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1700 ... Using scale from current temperature folder: 1.0443750000000018 ============================== Iteration 1 Current scale = 1.0443750000000018 Pressure = 3052.466840 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ec8a88a2-4730-42c7-9c4f-cdf2df4a02ef/ZrB2/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 3 | 1 | 4 2400 | 1 | 5 | 6 2600 | 2 | 6 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2215.72 K Uncertainty = 113.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2215.0554501573051 112.85045922646776 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 4 0 4 2000 2 2 4 2200 3 1 4 2400 1 5 6 2600 2 6 8 2800 0 4 4 current fit 1 2215.0554501573051 112.85045922646776 possibilities: current fit 1 2215.4432003372658 113.11063360919283 possibilities: 500.00000000000000 2 0 2 1 2215.5572775514233 113.37514173430223 1000.0000000000000 2 0 2 1 2215.3704426975478 112.95064615866585 1000.0000000000000 2 0 2 1 2215.9446871400778 112.63176094292803 1500.0000000000000 2 0 2 1 2218.2249425601694 109.92825903024817 1500.0000000000000 2 0 2 1 2218.4232494221869 110.32052981960821 1750.0000000000000 4 0 4 1 2227.3651517998724 103.15088124413863 1750.0000000000000 4 0 4 1 2226.9391470360374 103.27263058964664 1875.0000000000000 8 0 8 1 2244.7981931139816 94.192591414675874 1875.0000000000000 6 2 8 1 2154.9020819687275 136.73378395943621 2000.0000000000000 4 4 8 1 2176.3099543400435 116.66457411984699 2000.0000000000000 6 2 8 1 2260.4913508835907 92.746738603574187 2200.0000000000000 6 2 8 1 2253.7579552345783 103.60129221114660 2200.0000000000000 3 5 8 1 2130.5160337640204 108.37528049395641 2400.0000000000000 2 10 12 1 2183.6245444436713 98.935557927337285 2400.0000000000000 6 6 12 1 2339.4416233671745 150.18277983882788 2600.0000000000000 4 12 16 1 2220.7985179825523 110.40311891700259 2600.0000000000000 2 14 16 1 2180.0443453529183 89.848474892673963 2800.0000000000000 0 8 8 1 2202.5794842774417 98.776295067969031 750.00000000000000 4 0 4 1 2216.0928324981369 112.94359815401174 1250.0000000000000 4 0 4 1 2218.6282418020387 109.22469524707731 1625.0000000000000 4 0 4 1 2227.7214657087438 101.20156888694343 1812.5000000000000 4 0 4 1 2238.8084260657029 95.888614633700243 1937.5000000000000 3 1 4 1 2210.9651919628873 107.54063751263401 2100.0000000000000 2 2 4 1 2195.1480153803818 108.38600620051091 2300.0000000000000 1 3 4 1 2189.7715156190616 104.18848439999009 2500.0000000000000 1 3 4 1 2213.0954851536940 107.47821120857382 2700.0000000000000 0 4 4 1 2198.5877734047185 98.233441325468803 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 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 = -2072.345930 Converged! Now running full trajectory...