======================================================================================================= 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: -1.2762069799999995 -7.7756017599999989 8.4363848300000015 4.6298733800000011 -7.7695308799999996 -7.1735564900000002 10.245069640000001 2.5878199999999998 4.6478998099999984 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.544 11.544 11.544 92.587 87.413 92.587 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: -1.1441051897729195E-002 3.7796702858521686E-002 7.9101941691939182E-002 -6.1946554216298487E-002 -6.0218972470255476E-002 1.9497143479953953E-002 5.9708882876954993E-002 -4.9784634150701564E-002 2.9936101584463654E-002 In SUPER-cell, number of atoms: 112 56 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps ['B', 'Mo'] elements: ['B', 'Mo'] counts: [112, 56] solid atom IDs: 1:168 liquid atom IDs: 169:336 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 = -3481.771543 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 = 34207.796600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -42817.277400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -9970.815579 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 30021.838200 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 8649.475071 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 = 77172.198100 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 4168.106670 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 42214.146000 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -12209.533010 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 12158.588310 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = 9899.800140 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = -12402.602506 Step reduced to 0.00125 New scale = 1.0237500000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/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 = 6626.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.1628373258536 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 44334.545400 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = -2278.892041 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/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 = 10827.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10789.270642808862 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 28418.159500 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = -25223.473240 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = 1668.605646 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/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 = 10859.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10865.043447940287 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = -8833.403996 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 2 Current scale = 1.0187500000000003 Pressure = 17511.193780 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = 11172.365180 New scale = 1.0237500000000002 ============================== Iteration 4 Current scale = 1.0237500000000002 Pressure = -5878.953087 Step reduced to 0.00125 New scale = 1.0225000000000002 ============================== Iteration 5 Current scale = 1.0225000000000002 Pressure = 5449.218370 Step reduced to 0.000625 New scale = 1.0231250000000003 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0231250000000003 ============================== Iteration 1 Current scale = 1.0231250000000003 Pressure = 10479.833860 New scale = 1.0331250000000003 ============================== Iteration 2 Current scale = 1.0331250000000003 Pressure = -46999.909400 Step reduced to 0.005 New scale = 1.0281250000000004 ============================== Iteration 3 Current scale = 1.0281250000000004 Pressure = -24179.326560 New scale = 1.0231250000000005 ============================== Iteration 4 Current scale = 1.0231250000000005 Pressure = 5348.503820 Step reduced to 0.0025 New scale = 1.0256250000000005 ============================== Iteration 5 Current scale = 1.0256250000000005 Pressure = -17431.591272 Step reduced to 0.00125 New scale = 1.0243750000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0243750000000005 ============================== Iteration 1 Current scale = 1.0243750000000005 Pressure = -8990.855745 Step reduced to 0.005 New scale = 1.0193750000000006 ============================== Iteration 2 Current scale = 1.0193750000000006 Pressure = 24658.069030 Step reduced to 0.0025 New scale = 1.0218750000000005 ============================== Iteration 3 Current scale = 1.0218750000000005 Pressure = 14431.112780 New scale = 1.0243750000000005 ============================== Iteration 4 Current scale = 1.0243750000000005 Pressure = -339.945030 Converged! 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: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = -3599.603190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = -2908.742651 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 10188.608680 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -41697.835400 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -22380.696428 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = 9090.469700 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = -11903.287715 Step reduced to 0.00125 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 1 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2102.61 K Uncertainty = 321.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2103.5041847049993 323.08934837438193 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 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: 1.0243750000000005 ============================== Iteration 1 Current scale = 1.0243750000000005 Pressure = -25102.469700 Step reduced to 0.005 New scale = 1.0193750000000006 ============================== Iteration 2 Current scale = 1.0193750000000006 Pressure = 12978.491860 Step reduced to 0.0025 New scale = 1.0218750000000005 ============================== Iteration 3 Current scale = 1.0218750000000005 Pressure = -20387.879120 Step reduced to 0.00125 New scale = 1.0206250000000006 ============================== Iteration 4 Current scale = 1.0206250000000006 Pressure = -6978.153840 New scale = 1.0193750000000006 ============================== Iteration 5 Current scale = 1.0193750000000006 Pressure = -443.233513 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: 1.0243750000000005 ============================== Iteration 1 Current scale = 1.0243750000000005 Pressure = 2992.443462 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2048.25 K Uncertainty = 103.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2048.4961717783149 104.17221219157946 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 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 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0243750000000005 ============================== Iteration 1 Current scale = 1.0243750000000005 Pressure = -25801.887850 Step reduced to 0.005 New scale = 1.0193750000000006 ============================== Iteration 2 Current scale = 1.0193750000000006 Pressure = 4491.998410 Converged! Now running full trajectory... Completed! ============================== 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: 1.0243750000000005 ============================== Iteration 1 Current scale = 1.0243750000000005 Pressure = 12568.836200 New scale = 1.0343750000000005 ============================== Iteration 2 Current scale = 1.0343750000000005 Pressure = -34722.875880 Step reduced to 0.005 New scale = 1.0293750000000006 ============================== Iteration 3 Current scale = 1.0293750000000006 Pressure = -15761.529160 New scale = 1.0243750000000007 ============================== Iteration 4 Current scale = 1.0243750000000007 Pressure = 5199.880480 Step reduced to 0.0025 New scale = 1.0268750000000006 ============================== Iteration 5 Current scale = 1.0268750000000006 Pressure = -7564.525661 Step reduced to 0.00125 New scale = 1.0256250000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0256250000000007 ============================== Iteration 1 Current scale = 1.0256250000000007 Pressure = 14067.001300 New scale = 1.0356250000000007 ============================== Iteration 2 Current scale = 1.0356250000000007 Pressure = -49097.199300 Step reduced to 0.005 New scale = 1.0306250000000008 ============================== Iteration 3 Current scale = 1.0306250000000008 Pressure = -16079.607220 New scale = 1.025625000000001 ============================== Iteration 4 Current scale = 1.025625000000001 Pressure = 2572.580640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.025625000000001 ============================== Iteration 1 Current scale = 1.025625000000001 Pressure = 3528.404160 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 10 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 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2032.30 K Uncertainty = 52.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2031.9142968898664 52.279919216999815 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 0 4 4 2400 0 4 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 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: 1.0193750000000006 ============================== Iteration 1 Current scale = 1.0193750000000006 Pressure = 13516.122450 New scale = 1.0293750000000006 ============================== Iteration 2 Current scale = 1.0293750000000006 Pressure = -42184.914700 Step reduced to 0.005 New scale = 1.0243750000000007 ============================== Iteration 3 Current scale = 1.0243750000000007 Pressure = -3503.269543 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0243750000000007 ============================== Iteration 1 Current scale = 1.0243750000000007 Pressure = -11587.283693 Step reduced to 0.005 New scale = 1.0193750000000008 ============================== Iteration 2 Current scale = 1.0193750000000008 Pressure = 8452.502150 Step reduced to 0.0025 New scale = 1.0218750000000008 ============================== Iteration 3 Current scale = 1.0218750000000008 Pressure = 4450.040350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0218750000000008 ============================== Iteration 1 Current scale = 1.0218750000000008 Pressure = 3880.634311 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/847ff325-7d97-4c14-aabe-b4cab9fc9187/B4Mo2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2008.24 K Uncertainty = 74.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2008.5501677677255 74.161770681713335 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 3 1 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 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 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0193750000000006 ============================== Iteration 1 Current scale = 1.0193750000000006 Pressure = 7885.445500 New scale = 1.0293750000000006 ============================== Iteration 2 Current scale = 1.0293750000000006 Pressure = -48957.547100 Step reduced to 0.005 New scale = 1.0243750000000007 ============================== Iteration 3 Current scale = 1.0243750000000007 Pressure = -24066.908530 New scale = 1.0193750000000008 ============================== Iteration 4 Current scale = 1.0193750000000008 Pressure = 3586.210553 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0193750000000008 ============================== Iteration 1 Current scale = 1.0193750000000008 Pressure = 12110.380990 New scale = 1.0293750000000008 ============================== Iteration 2 Current scale = 1.0293750000000008 Pressure = -45413.870800 Step reduced to 0.005 New scale = 1.024375000000001 ============================== Iteration 3 Current scale = 1.024375000000001 Pressure = -19251.058163 New scale = 1.019375000000001 ============================== Iteration 4 Current scale = 1.019375000000001 Pressure = 9443.927850 Step reduced to 0.0025 New scale = 1.021875000000001 ============================== Iteration 5 Current scale = 1.021875000000001 Pressure = -15095.326691 Step reduced to 0.00125 New scale = 1.020625000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.020625000000001 ============================== Iteration 1 Current scale = 1.020625000000001 Pressure = -5687.957978 Step reduced to 0.005 New scale = 1.015625000000001 ============================== Iteration 2 Current scale = 1.015625000000001