======================================================================================================= 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: 6.8653348200000011 2.3782224400000000 8.6526284400000009 -2.7461339100000011 -9.5128897600000002 4.3263142200000004 8.2384018000000001 -4.7564448800000001 -4.3263142200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.299 10.805 10.450 88.017 86.206 91.898 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 4.8553106560732570E-002 -2.4276553280366285E-002 7.2829659841098862E-002 1.8688094073828508E-002 -7.9424399430976553E-002 -4.2048211283319537E-002 7.1911353473329331E-002 4.1092201984759616E-002 -4.6228727232854566E-002 In SUPER-cell, number of atoms: 90 total: 90 POSCAR_STRCT atoms = 90 Accepted radius = 11 with 90 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps ['Os'] elements: ['Os'] counts: [90] 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 = -37404.386900 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 2457.767357 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 21280.273280 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -69657.530100 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 3 Current scale = 0.9999999999999999 Pressure = -26783.083100 New scale = 0.9949999999999999 ============================== Iteration 4 Current scale = 0.9949999999999999 Pressure = 21280.274520 Step reduced to 0.0025 New scale = 0.9974999999999998 ============================== Iteration 5 Current scale = 0.9974999999999998 Pressure = -3309.553304 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9974999999999998 ============================== Iteration 1 Current scale = 0.9974999999999998 Pressure = 22670.060819 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -67757.183600 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -23753.787530 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 22670.060933 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = -922.701544 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 60088.942400 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -28881.889900 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = 15710.596180 Step reduced to 0.0025 New scale = 1.0074999999999998 ============================== Iteration 4 Current scale = 1.0074999999999998 Pressure = -6469.976665 Step reduced to 0.00125 New scale = 1.0062499999999999 ============================== Iteration 5 Current scale = 1.0062499999999999 Pressure = 4303.469543 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/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 = 6612.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6613.9827349913385 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: 1.0062499999999999 ============================== Iteration 1 Current scale = 1.0062499999999999 Pressure = 108944.064100 New scale = 1.0162499999999999 ============================== Iteration 2 Current scale = 1.0162499999999999 Pressure = 32788.309900 New scale = 1.0262499999999999 ============================== Iteration 3 Current scale = 1.0262499999999999 Pressure = -27983.439470 Step reduced to 0.005 New scale = 1.02125 ============================== Iteration 4 Current scale = 1.02125 Pressure = 1424.297419 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9729.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9720.5772918118091 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 42276.351600 New scale = 1.03125 ============================== Iteration 2 Current scale = 1.03125 Pressure = -21056.380560 Step reduced to 0.005 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = 13223.840610 Step reduced to 0.0025 New scale = 1.02875 ============================== Iteration 4 Current scale = 1.02875 Pressure = -5201.654770 Step reduced to 0.00125 New scale = 1.0275 ============================== Iteration 5 Current scale = 1.0275 Pressure = 36.230700 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14298.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14296.538349203218 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 2790.730358 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13791.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13798.800335589687 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -9481.567200 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 22915.360910 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 1132.737570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 21246.273230 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -35592.572900 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -8392.803520 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 23035.842880 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = 7562.789310 New scale = 1.0300000000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 5967.824703 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -57044.749900 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -20984.503620 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 6529.069740 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -9230.512780 Step reduced to 0.00125 New scale = 1.0312500000000004 Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -1497.978725 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 13980.820100 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -40106.796820 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -11561.995190 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = 10945.875900 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = 2104.335550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 13184.620470 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -39153.186930 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -11211.844600 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 15969.377370 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = 817.545030 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3195.61 K Uncertainty = 3291.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3195.6052413790003 3331.9814763608520 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 2 2 4 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = -4273.956740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 18421.872187 New scale = 1.03125 ============================== Iteration 2 Current scale = 1.03125 Pressure = -44783.695921 Step reduced to 0.005 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = -17254.867370 New scale = 1.0212500000000002 ============================== Iteration 4 Current scale = 1.0212500000000002 Pressure = 19036.915210 Step reduced to 0.0025 New scale = 1.0237500000000002 ============================== Iteration 5 Current scale = 1.0237500000000002 Pressure = -1359.762650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = -15227.810630 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 2 Current scale = 1.0187500000000003 Pressure = 23305.945660 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = 2231.240960 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 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 | 4 | 0 | 4 3200 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3209.51 K Uncertainty = 150.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3208.7052807074465 149.08671650693381 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 3600 0 4 4 current fit 1 3208.7052807074465 149.08671650693381 possibilities: current fit 0 3208.7052807074465 149.08671650693381 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = -110.488570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = -12666.325240 Step reduced to 0.005 New scale = 1.0262500000000006 ============================== Iteration 2 Current scale = 1.0262500000000006 Pressure = 21102.405562 Step reduced to 0.0025 New scale = 1.0287500000000005 ============================== Iteration 3 Current scale = 1.0287500000000005 Pressure = 5062.726383 New scale = 1.0312500000000004 ============================== Iteration 4 Current scale = 1.0312500000000004 Pressure = -12796.995870 Step reduced to 0.00125 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = -7257.886920 New scale = 1.0287500000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 4742.080170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 11407.468500 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = -42362.757500 Step reduced to 0.005 New scale = 1.0337500000000006 ============================== Iteration 3 Current scale = 1.0337500000000006 Pressure = -18305.774490 New scale = 1.0287500000000007 ============================== Iteration 4 Current scale = 1.0287500000000007 Pressure = 11301.925690 Step reduced to 0.0025 New scale = 1.0312500000000007 ============================== Iteration 5 Current scale = 1.0312500000000007 Pressure = -2998.716430 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = -11676.211479 Step reduced to 0.005 New scale = 1.0262500000000006 ============================== Iteration 2 Current scale = 1.0262500000000006 Pressure = 23053.137400 Step reduced to 0.0025 New scale = 1.0287500000000005 ============================== Iteration 3 Current scale = 1.0287500000000005 Pressure = 3721.786253 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 3162.797295 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 3661.022240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = -13453.078880 Step reduced to 0.005 New scale = 1.0237500000000006 ============================== Iteration 2 Current scale = 1.0237500000000006 Pressure = 31392.932800 Step reduced to 0.0025 New scale = 1.0262500000000006 ============================== Iteration 3 Current scale = 1.0262500000000006 Pressure = 10999.031360 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = 711.594879 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 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 | 4 | 0 | 4 3200 | 4 | 4 | 8 3400 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3196.95 K Uncertainty = 121.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3197.1986624068982 122.59506241074547 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 4 4 8 3400 1 3 4 3600 0 4 4 current fit 1 3197.1986624068982 122.59506241074547 possibilities: current fit 1 3197.2373498878801 121.67700740242998 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 -11.089221 0.128124 996.744599 14.581736 2288.732621 -0.00000050 down 1.700e-08 1500/1 -11.022413 0.194928 1516.455665 14.716154 -946.080728 -0.00000044 down 4.500e-09 2000/1 -10.942907 0.257704 2004.820085 14.925189 -18264.128085 0.00000162 up 1.130e-08 2800/1 -10.844743 0.358390 2788.111565 14.815837 58884.585750 -0.00001964 down 1.250e-07 2800/2 -10.838168 0.359058 2793.313315 14.880908 47387.376150 -0.00002559 down 1.080e-07 2800/3 -10.835673 0.360179 2802.030085 14.899882 43996.051150 -0.00004480 down 1.420e-07 2800/4 -10.834608 0.357936 2784.582860 15.005282 18160.106686 -0.00000747 down 2.240e-08 3200/1 -10.778383 0.415195 3230.032905 14.951477 59209.275200 -0.00003489 down 8.920e-08 3200/2 -10.753641 0.416372 3239.188585 15.097927 31884.446305 -0.00004307 down 9.190e-08 3200/3 -10.164376 0.405243 3152.609080 16.812271 -49.159101 0.00002518 up 4.220e-05 3200/4 -10.254301 0.407545 3170.519900 16.370136 17500.764842 0.00002008 up 1.960e-05 3200/5 -10.779807 0.422926 3290.178835 14.968606 53986.777250 -0.00005353 down 5.310e-08 3200/6 -10.775711 0.414606 3225.450840 14.968315 56649.505400 -0.00004651 down 6.430e-08 3200/7 -10.540565 0.423469 3294.402005 15.904418 -44394.855700 -0.00003626 down 5.660e-06 3200/8 -10.539563 0.429397 3340.521190 15.938164 -50673.170065 -0.00002632 down 6.780e-06 3400/1 -10.717373 0.442012 3438.654370 15.151142 39059.447500 -0.00005288 down 6.640e-08 3400/2 -10.224417 0.433116 3369.451030 16.371577 32257.574870 0.00003072 up 1.930e-05 3400/3 -10.365244 0.436355 3394.647180 16.104705 8451.244351 0.00000128 up 9.070e-06 3400/4 -10.146231 0.435001 3384.116190 16.890186 -6781.852625 0.00003115 up 4.480e-05 3600/1 -10.033537 0.461782 3592.457020 17.441457 -28072.262175 0.00003384 up 7.100e-05 3600/2 -10.132832 0.457481 3559.002085 16.816082 13333.184525 0.00004549 up 4.900e-05 3600/3 -10.073066 0.462144 3595.276325 17.231950 -15146.565960 0.00003034 up 6.160e-05 3600/4 -10.050282 0.463241 3603.812910 17.380758 -27255.764670 0.00002208 up 6.200e-05 500/1 -11.154265 0.063247 492.029807 14.482047 -962.359923 0.00000010 up 1.670e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 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 | 4 | 0 | 4 3200 | 4 | 4 | 8 3400 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3196.78 K Uncertainty = 121.55 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/cost_table.out Collected 105 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 105 Total wall time = 16:49:32 Total seconds = 60572 Total GPU hours = 16.83 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3196.7755152356835 STD_LMP = 121.552958052083 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.78942069 PBE_energy_eV_per_atom = -10.87002713 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.40174306 PBE_energy_eV_per_atom = -10.50709968 DH_LMP_raw_PBE = 0.38767764 eV/atom DH_LMP_PBE = 0.38767764 eV/atom DH_PBE = 0.36292745 eV/atom Cp_solid_PBE = 1.39913872e-04 eV/atom/K Cp_liquid_PBE = 8.59674306e-04 eV/atom/K Cp_avg_PBE = 2.09870808e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.36292745 eV/atom MT_PBE = 2992.68635734 K