======================================================================================================= 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/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/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 = -3608.595070 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 = 23149.922300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -35913.303800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7457.511070 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 23149.935600 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 7455.200100 New scale = 1.0050000000000001 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 = 21073.958970 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -35295.258000 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -7523.224310 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 21080.219810 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 5976.779350 New scale = 1.0100000000000002 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 = 108983.481300 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 30019.128500 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -15710.662700 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 19355.993490 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = 22836.563443 New scale = 1.0300000000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/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 = 6630.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.7389909883213 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 87452.018100 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 45458.528490 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -95.383910 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/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 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10833.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10792.675218668643 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 62895.919700 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 17492.686910 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -20808.318680 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = -4486.082463 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10874.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10864.674970438626 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 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 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 8280.504093 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -24307.417730 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -20298.461750 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -3599.306580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 25327.267980 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -23309.309772 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -14387.866590 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 17350.732500 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 5 Current scale = 1.0325000000000006 Pressure = -11827.238100 Step reduced to 0.00125 New scale = 1.0312500000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0312500000000007 ============================== Iteration 1 Current scale = 1.0312500000000007 Pressure = 10304.069690 New scale = 1.0412500000000007 ============================== Iteration 2 Current scale = 1.0412500000000007 Pressure = -14100.364010 Step reduced to 0.005 New scale = 1.0362500000000008 ============================== Iteration 3 Current scale = 1.0362500000000008 Pressure = 9773.154300 Step reduced to 0.0025 New scale = 1.0387500000000007 ============================== Iteration 4 Current scale = 1.0387500000000007 Pressure = -25742.023600 Step reduced to 0.00125 New scale = 1.0375000000000008 ============================== Iteration 5 Current scale = 1.0375000000000008 Pressure = -8058.056587 New scale = 1.0362500000000008 Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -4942.834226 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -3383.569510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1337.853600 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2413.52 K Uncertainty = 9184.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2413.5200172144005 9185.1127902612552 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 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 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 2030.428520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 1987.689421 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 1107.706322 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 4 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 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2591.82 K Uncertainty = 9377.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2591.8158797704000 9371.7328300731733 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 === 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: 1 MD duplicate(s) at 3200.0000000000000 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 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 19294.816961 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -12607.435300 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 5792.999234 Step reduced to 0.0025 New scale = 1.0575000000000003 ============================== Iteration 4 Current scale = 1.0575000000000003 Pressure = -5702.218014 Step reduced to 0.00125 New scale = 1.0562500000000004 ============================== Iteration 5 Current scale = 1.0562500000000004 Pressure = 300.337530 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 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 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2590.15 K Uncertainty = 11237.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2590.1474503980003 11241.214630963153 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 3200 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 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 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = -2018.648990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 10111.699570 New scale = 1.0662500000000004 ============================== Iteration 2 Current scale = 1.0662500000000004 Pressure = -24970.613610 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 3 Current scale = 1.0612500000000005 Pressure = -15698.206550 New scale = 1.0562500000000006 ============================== Iteration 4 Current scale = 1.0562500000000006 Pressure = 639.380993 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 8171.935030 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = -35411.740900 Step reduced to 0.005 New scale = 1.0612500000000007 ============================== Iteration 3 Current scale = 1.0612500000000007 Pressure = -11223.246450 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = 1692.192830 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2594.76 K Uncertainty = 177.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2596.1118180333083 177.92320715142998 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 3200 0 4 4 current fit 1 2596.1118180333083 177.92320715142998 possibilities: current fit 1 2595.0512823072031 177.96129525160626 possibilities: 500.00000000000000 2 0 2 1 2595.9482015060194 178.00105916309613 1000.0000000000000 2 0 2 1 2594.9440948941956 178.03526418052846 1000.0000000000000 2 0 2 1 2595.0555513781928 177.54844637341083 1500.0000000000000 2 0 2 1 2594.6489003751776 172.69104882835063 1500.0000000000000 2 0 2 1 2595.6213634276587 173.78081747741373 2000.0000000000000 8 0 8 1 2604.1267568136445 148.33958601483448 2000.0000000000000 7 1 8 1 2653.8086642441849 497.96099663748839 2400.0000000000000 6 2 8 1 2606.2538417629212 164.44534757795975 2400.0000000000000 5 3 8 1 2539.1469349631711 181.13233130970360 2800.0000000000000 2 6 8 1 2577.1268256576600 143.27554140771122 2800.0000000000000 3 5 8 1 2669.1019262618574 204.94595567443102 3200.0000000000000 0 8 8 1 2559.2310598137483 130.40950941042803 750.00000000000000 4 0 4 1 2594.1420083385892 177.10222280881555 1250.0000000000000 4 0 4 1 2593.6081526115067 171.16584759200708 1750.0000000000000 4 0 4 1 2595.6766245434833 157.02944724922583 2200.0000000000000 3 1 4 1 2579.9832197954138 220.46474511746345 2600.0000000000000 2 2 4 1 2598.6952345453378 154.19100551964115 3000.0000000000000 0 4 4 1 2545.7878696295361 124.96102692047711 === 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 3000.0000000000000 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 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0562500000000008 ============================== Iteration 1 Current scale = 1.0562500000000008 Pressure = -15545.825570 Step reduced to 0.005 New scale = 1.051250000000001 ============================== Iteration 2 Current scale = 1.051250000000001 Pressure = 3612.810470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.051250000000001 ============================== Iteration 1 Current scale = 1.051250000000001 Pressure = 1452.355490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.051250000000001 ============================== Iteration 1 Current scale = 1.051250000000001 Pressure = 1271.671595 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.051250000000001 ============================== Iteration 1 Current scale = 1.051250000000001 Pressure = 8939.484120 New scale = 1.061250000000001 ============================== Iteration 2 Current scale = 1.061250000000001 Pressure = -28262.344830 Step reduced to 0.005 New scale = 1.056250000000001 ============================== Iteration 3 Current scale = 1.056250000000001 Pressure = -3938.918570 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 1 | 3 | 4 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2546.03 K Uncertainty = 125.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2545.4407914870749 125.65933838263408 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 1 3 4 3000 0 4 4 3200 0 4 4 current fit 1 2545.4407914870749 125.65933838263408 possibilities: current fit 1 2545.8254138289935 125.00784540428890 possibilities: 500.00000000000000 2 0 2 1 2545.8987456659966 125.10613080144574 1000.0000000000000 2 0 2 1 2545.6143767836402 125.15129262070583 1000.0000000000000 2 0 2 1 2545.1188229348631 125.52719674002014 1500.0000000000000 2 0 2 1 2545.6558245857605 124.45902229508330 1500.0000000000000 2 0 2 1 2545.9919047270973 124.43640615892599 2000.0000000000000 8 0 8 1 2559.9471118815868 112.96532441030152 2000.0000000000000 7 1 8 1 2455.2643955293174 150.05062687091140 2400.0000000000000 6 2 8 1 2551.6992228665767 103.13070906833734 2400.0000000000000 5 3 8 1 2486.5594143181784 112.05175597035122 2800.0000000000000 2 6 8 1 2553.9369972269110 120.91661430471645 2800.0000000000000 3 5 8 1 2606.1940416818775 128.98015927556534 3000.0000000000000 0 8 8 1 2531.6007244543366 114.21738517877546 3000.0000000000000 1 7 8 1 2567.8635680032394 136.10468451356292 3200.0000000000000 0 8 8 1 2539.6451601136941 117.53354214286212 750.00000000000000 4 0 4 1 2545.5453993710707 125.70899441713621 1250.0000000000000 4 0 4 1 2546.1996945489650 124.47270856892040 1750.0000000000000 4 0 4 1 2550.2445140861491 119.92930548581097 2200.0000000000000 3 1 4 1 2497.5600023066972 122.40280299408707 2600.0000000000000 2 2 4 1 2561.7238403024285 106.19617385915014 2900.0000000000000 0 4 4 1 2522.5172044707606 111.74906511313736 3100.0000000000000 0 4 4 1 2536.1705153606681 116.22549898758291 === 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 3000.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 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 3000, 3000, 4 Adaptive temp step = 100 3000 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -4272.365880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 4187.177680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 9521.044070 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -39604.952200 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -12767.481290 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 1965.837550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -3310.894170 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/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 2000 | 4 | 0 | 4 2400 | 7 | 1 | 8 2800 | 1 | 3 | 4 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2617.49 K Uncertainty = 94.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2617.8886025615270 94.625842540652982 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2800 1 3 4 3000 0 4 4 3200 0 4 4 current fit 1 2617.8886025615270 94.625842540652982 possibilities: current fit 1 2617.2009072458150 94.515373022609836 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ --- 1000/1 -8.153061 0.128223 995.663971 10.590837 -3362.942585 0.00000064 up 3.490e-09 1500/1 -8.082264 0.192568 1495.308580 10.731246 -1725.814378 0.00000052 up 3.080e-09 2000/1 -7.968975 0.258158 2004.621345 10.739635 35379.883650 -0.00001737 down 5.110e-08 2000/2 -7.907785 0.261217 2028.373345 10.926585 20555.565200 -0.00002027 down 7.710e-08 2000/3 -7.877838 0.261311 2029.104900 10.962979 24577.173100 -0.00001452 down 2.850e-08 2000/4 -7.785009 0.258279 2005.559205 11.356537 -16257.688985 -0.00001871 down 1.360e-06 2400/1 -7.628757 0.309417 2402.653550 11.779432 -6186.191173 -0.00001524 down 7.810e-06 2400/2 -7.626934 0.311477 2418.647450 11.713175 747.595342 -0.00000787 down 1.730e-06 2400/3 -7.763916 0.312677 2427.969010 11.439671 -18919.918940 -0.00003102 down 1.940e-07 2400/4 -7.813498 0.322603 2505.046500 11.330957 -14607.033785 -0.00003719 down 2.330e-06 2400/5 -7.669992 0.317453 2465.050935 11.623450 -806.156368 -0.00001326 down 1.840e-06 2400/6 -7.689414 0.314082 2438.875595 11.618993 -14069.135400 -0.00002235 down 3.430e-07 2400/7 -7.689856 0.314071 2438.789040 11.599566 -3190.448641 -0.00002000 down 1.360e-06 2400/8 -7.669718 0.319243 2478.950175 11.660017 -5842.244485 -0.00002143 down 1.570e-06 2800/1 -7.587104 0.363283 2820.931160 11.925799 -20260.537500 -0.00002160 down 4.840e-06 2800/2 -7.561779 0.363492 2822.551155 11.965915 -11806.739775 -0.00001524 down 1.850e-06 2800/3 -7.492468 0.365064 2834.760640 12.118415 -7813.096127 -0.00000863 down 7.660e-06 2800/4 -7.552204 0.365002 2834.277650 11.955962 -4183.454716 -0.00001267 down 3.510e-06 3000/1 -7.466494 0.385204 2991.142865 12.183436 -6590.302219 -0.00000431 down 1.090e-05 3000/2 -7.444734 0.389522 3024.675290 12.236597 -9799.734635 -0.00000114 down 1.180e-05 3000/3 -7.496637 0.392674 3049.153185 12.194094 -16236.560412 -0.00001083 down 1.110e-05 3000/4 -7.352200 0.386018 2997.466095 12.404896 4126.533721 0.00000785 up 1.400e-05 3200/1 -7.416237 0.417718 3243.617000 12.321563 -3536.893970 -0.00000492 down 1.620e-05 3200/2 -7.412169 0.413163 3208.248075 12.328711 -2485.992831 -0.00000524 down 1.460e-05 3200/3 -7.308368 0.412746 3205.013880 12.721842 -13148.195545 0.00000017 up 2.410e-05 3200/4 -7.401506 0.401709 3119.308615 12.295951 1265.469750 -0.00000066 down 9.200e-06 500/1 -8.223520 0.064854 503.594880 10.419137 1519.836856 -0.00000013 down 2.470e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/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 2000 | 4 | 0 | 4 2400 | 7 | 1 | 8 2800 | 1 | 3 | 4 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2617.01 K Uncertainty = 94.15 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/6371ebc5-0969-4c60-b1f2-ef4c62a8e3a6/ZrB2/Dir_lammps/cost_table.out Collected 98 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 27 Total log files (incl. subruns) = 98 Total wall time = 35:31:46 Total seconds = 127906 Total GPU hours = 35.53 ====================================