======================================================================================================= 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: 5.0200000000000244E-003 -1.1868000000001544E-002 18.276206999999999 5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002 -11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 18.276 19.692 11.371 90.339 90.032 90.075 In UNIT-cell, number of atoms: 76 140 8 32 total: 256 Inverse Matrix is: -1.5451518564932817E-005 -1.4994878485340577E-004 -8.7947541894305550E-002 3.5816766924268704E-005 5.0781568989737458E-002 2.6112486823639560E-004 5.4715975948401822E-002 3.3017157426059282E-005 2.4326474866784228E-005 In SUPER-cell, number of atoms: 76 140 8 32 total: 256 POSCAR_STRCT atoms = 256 Accepted radius = 11 with 256 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps ['Mo', 'Ru', 'Ta', 'W'] elements: ['Mo', 'Ru', 'Ta', 'W'] counts: [76, 140, 8, 32] solid atom IDs: 1:256 liquid atom IDs: 257:512 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 = -62519.763500 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -33723.430600 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = -3726.104206 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 50698.229667 New scale = 1.0 ============================== Iteration 2 Current scale = 1.0 Pressure = -25950.984667 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 3 Current scale = 0.995 Pressure = 10928.702867 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = -7860.796300 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 5 Current scale = 0.99625 Pressure = 1444.324767 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.99625 ============================== Iteration 1 Current scale = 0.99625 Pressure = 62039.383500 New scale = 1.0062499999999999 ============================== Iteration 2 Current scale = 1.0062499999999999 Pressure = -6450.747960 Step reduced to 0.005 New scale = 1.00125 ============================== Iteration 3 Current scale = 1.00125 Pressure = 27091.975750 Step reduced to 0.0025 New scale = 1.00375 ============================== Iteration 4 Current scale = 1.00375 Pressure = 9407.774800 New scale = 1.0062499999999999 ============================== Iteration 5 Current scale = 1.0062499999999999 Pressure = -6477.687740 Step reduced to 0.00125 New scale = 1.005 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 12438.940000 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -60609.174000 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = -25288.717000 New scale = 1.0050000000000001 ============================== Iteration 4 Current scale = 1.0050000000000001 Pressure = 12379.399000 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 5 Current scale = 1.0075 Pressure = -6774.670900 Step reduced to 0.00125 New scale = 1.00625 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/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 = 7246.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7258.6324987750741 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: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 6035.749000 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -55856.919250 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -26069.904500 New scale = 1.0062500000000003 ============================== Iteration 4 Current scale = 1.0062500000000003 Pressure = 6017.404500 Step reduced to 0.0025 New scale = 1.0087500000000003 ============================== Iteration 5 Current scale = 1.0087500000000003 Pressure = -10244.301005 Step reduced to 0.00125 New scale = 1.0075000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7276.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7277.6393247744809 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 7556.601000 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -48482.501125 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = -26093.464333 New scale = 1.0050000000000001 ============================== Iteration 4 Current scale = 1.0050000000000001 Pressure = 7509.228267 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 5 Current scale = 1.0075 Pressure = -9639.334370 Step reduced to 0.00125 New scale = 1.00625 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/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 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7015.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7024.4023757205914 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 3314.988224 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 5236.164540 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -49909.344500 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -23341.817370 New scale = 1.0062500000000003 ============================== Iteration 4 Current scale = 1.0062500000000003 Pressure = 4745.786800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0062500000000003 ============================== Iteration 1 Current scale = 1.0062500000000003 Pressure = 1987.820233 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = -10454.377000 Step reduced to 0.005 New scale = 1.0025000000000004 ============================== Iteration 2 Current scale = 1.0025000000000004 Pressure = 28364.496000 Step reduced to 0.0025 New scale = 1.0050000000000003 ============================== Iteration 3 Current scale = 1.0050000000000003 Pressure = 8613.365800 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = -10422.508000 Step reduced to 0.00125 New scale = 1.0062500000000003 ============================== Iteration 5 Current scale = 1.0062500000000003 Pressure = -949.286290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0062500000000003 ============================== Iteration 1 Current scale = 1.0062500000000003 Pressure = 12937.004700 New scale = 1.0162500000000003 ============================== Iteration 2 Current scale = 1.0162500000000003 Pressure = -42486.052300 Step reduced to 0.005 New scale = 1.0112500000000004 ============================== Iteration 3 Current scale = 1.0112500000000004 Pressure = -19035.146060 New scale = 1.0062500000000005 ============================== Iteration 4 Current scale = 1.0062500000000005 Pressure = 13217.243850 Step reduced to 0.0025 New scale = 1.0087500000000005 ============================== Iteration 5 Current scale = 1.0087500000000005 Pressure = -336.364000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0087500000000005 ============================== Iteration 1 Current scale = 1.0087500000000005 Pressure = -7738.081772 Step reduced to 0.005 New scale = 1.0037500000000006 ============================== Iteration 2 Current scale = 1.0037500000000006 Pressure = 28960.545850 Step reduced to 0.0025 New scale = 1.0062500000000005 ============================== Iteration 3 Current scale = 1.0062500000000005 Pressure = 7318.903858 New scale = 1.0087500000000005 ============================== Iteration 4 Current scale = 1.0087500000000005 Pressure = -8534.409980 Step reduced to 0.00125 New scale = 1.0075000000000005 ============================== Iteration 5 Current scale = 1.0075000000000005 Pressure = -2200.485173 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/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 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1752.89 K Uncertainty = 4899.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1752.8901988938239 4885.4381229857472 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 15002.078970 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -37409.735714 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -13179.323964 New scale = 1.0062500000000003 ============================== Iteration 4 Current scale = 1.0062500000000003 Pressure = 16095.377150 Step reduced to 0.0025 New scale = 1.0087500000000003 ============================== Iteration 5 Current scale = 1.0087500000000003 Pressure = 1182.974501 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1883.78 K Uncertainty = 5676.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1883.7820280999999 5697.1606945082067 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0087500000000003 ============================== Iteration 1 Current scale = 1.0087500000000003 Pressure = 5195.878037 New scale = 1.0187500000000003 ============================== Iteration 2 Current scale = 1.0187500000000003 Pressure = -48949.162000 Step reduced to 0.005 New scale = 1.0137500000000004 ============================== Iteration 3 Current scale = 1.0137500000000004 Pressure = -24932.057530 New scale = 1.0087500000000005 ============================== Iteration 4 Current scale = 1.0087500000000005 Pressure = 3013.088733 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0087500000000005 ============================== Iteration 1 Current scale = 1.0087500000000005 Pressure = 3666.510600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0087500000000005 ============================== Iteration 1 Current scale = 1.0087500000000005 Pressure = 2749.431910 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 4795.175900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 21226.171660 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -31645.643667 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -4932.829631 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = -8141.183830 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 2 Current scale = 1.0062500000000003 Pressure = -2276.572800 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1961.27 K Uncertainty = 4495.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1961.2748282716500 4504.5766881178588 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 4 0 4 2000 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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: 1 MD duplicate(s) at 2200.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0062500000000003 ============================== Iteration 1 Current scale = 1.0062500000000003 Pressure = 33708.886600 New scale = 1.0162500000000003 ============================== Iteration 2 Current scale = 1.0162500000000003 Pressure = -21824.608338 Step reduced to 0.005 New scale = 1.0112500000000004 ============================== Iteration 3 Current scale = 1.0112500000000004 Pressure = 4348.719150 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2079.86 K Uncertainty = 6362.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2079.8631975655999 6374.9723347455592 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 4 0 4 2000 1 3 4 2200 1 0 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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: 1 MD duplicate(s) at 2400.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 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: 1.0112500000000004 ============================== Iteration 1 Current scale = 1.0112500000000004 Pressure = 7941.747490 New scale = 1.0212500000000004 ============================== Iteration 2 Current scale = 1.0212500000000004 Pressure = -43304.337778 Step reduced to 0.005 New scale = 1.0162500000000005 ============================== Iteration 3 Current scale = 1.0162500000000005 Pressure = -18212.325010 New scale = 1.0112500000000006 ============================== Iteration 4 Current scale = 1.0112500000000006 Pressure = 6486.119750 Step reduced to 0.0025 New scale = 1.0137500000000006 ============================== Iteration 5 Current scale = 1.0137500000000006 Pressure = -4593.456038 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0137500000000006 ============================== Iteration 1 Current scale = 1.0137500000000006 Pressure = -10786.210684 Step reduced to 0.005 New scale = 1.0087500000000007 ============================== Iteration 2 Current scale = 1.0087500000000007 Pressure = 17565.321500 Step reduced to 0.0025 New scale = 1.0112500000000006 ============================== Iteration 3 Current scale = 1.0112500000000006 Pressure = 2502.640633 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0112500000000006 ============================== Iteration 1 Current scale = 1.0112500000000006 Pressure = 11179.401222 New scale = 1.0212500000000007 ============================== Iteration 2 Current scale = 1.0212500000000007 Pressure = -40104.255100 Step reduced to 0.005 New scale = 1.0162500000000008 ============================== Iteration 3 Current scale = 1.0162500000000008 Pressure = -17040.218630 New scale = 1.0112500000000009 ============================== Iteration 4 Current scale = 1.0112500000000009 Pressure = 12013.449000 Step reduced to 0.0025 New scale = 1.0137500000000008 ============================== Iteration 5 Current scale = 1.0137500000000008 Pressure = -4293.969582 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0137500000000008 ============================== Iteration 1 Current scale = 1.0137500000000008 Pressure = 71.951550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 2 | 2 | 4 2400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2201.99 K Uncertainty = 7387.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2201.9942435523003 7386.4323662176039 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 4 0 4 2000 1 3 4 2200 2 2 4 2400 1 0 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 1 MD duplicate(s) at 2600.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 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: 1.0137500000000008 ============================== Iteration 1 Current scale = 1.0137500000000008 Pressure = 7182.771719 New scale = 1.0237500000000008 ============================== Iteration 2 Current scale = 1.0237500000000008 Pressure = -43568.742300 Step reduced to 0.005 New scale = 1.018750000000001 ============================== Iteration 3 Current scale = 1.018750000000001 Pressure = -19030.446445 New scale = 1.013750000000001 ============================== Iteration 4 Current scale = 1.013750000000001 Pressure = 6986.486159 Step reduced to 0.0025 New scale = 1.016250000000001 ============================== Iteration 5 Current scale = 1.016250000000001 Pressure = -5458.952040 Step reduced to 0.00125 New scale = 1.015000000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.015000000000001 ============================== Iteration 1 Current scale = 1.015000000000001 Pressure = -923.410479 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.015000000000001 ============================== Iteration 1 Current scale = 1.015000000000001 Pressure = -4038.317017 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.015000000000001 ============================== Iteration 1 Current scale = 1.015000000000001 Pressure = 11655.080443 New scale = 1.025000000000001 ============================== Iteration 2 Current scale = 1.025000000000001 Pressure = -38568.233340 Step reduced to 0.005 New scale = 1.0200000000000011 ============================== Iteration 3 Current scale = 1.0200000000000011 Pressure = -14381.042139 New scale = 1.0150000000000012 ============================== Iteration 4 Current scale = 1.0150000000000012 Pressure = 11066.287940 Step reduced to 0.0025 New scale = 1.0175000000000012 ============================== Iteration 5 Current scale = 1.0175000000000012 Pressure = -3291.914383 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2068.54 K Uncertainty = 7079.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2068.5359816911459 7047.7154651813480 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 4 0 4 2000 1 3 4 2200 2 2 4 2400 1 3 4 2600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 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 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 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: 1.0175000000000012 ============================== Iteration 1 Current scale = 1.0175000000000012 Pressure = -12618.973580 Step reduced to 0.005 New scale = 1.0125000000000013 ============================== Iteration 2 Current scale = 1.0125000000000013 Pressure = 12618.933250 Step reduced to 0.0025 New scale = 1.0150000000000012 ============================== Iteration 3 Current scale = 1.0150000000000012 Pressure = -1332.952372 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0150000000000012 ============================== Iteration 1 Current scale = 1.0150000000000012 Pressure = 3557.040120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0150000000000012 ============================== Iteration 1 Current scale = 1.0150000000000012 Pressure = -6287.652000 Step reduced to 0.005 New scale = 1.0100000000000013 ============================== Iteration 2 Current scale = 1.0100000000000013 Pressure = 37256.529880 Step reduced to 0.0025 New scale = 1.0125000000000013 ============================== Iteration 3 Current scale = 1.0125000000000013 Pressure = 21103.560250 New scale = 1.0150000000000012 ============================== Iteration 4 Current scale = 1.0150000000000012 Pressure = 2114.734333 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2098.23 K Uncertainty = 142.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2097.8515544738625 143.16599082219281 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 4 0 4 2000 1 3 4 2200 2 2 4 2400 1 3 4 2600 0 4 4 current fit 1 2097.8515544738625 143.16599082219281 possibilities: current fit 1 2098.8049205731591 143.28905681791358 possibilities: 500.00000000000000 2 0 2 1 2098.7920858879338 143.19546011801509 1000.0000000000000 2 0 2 1 2097.1039382520221 140.27815844329871 1000.0000000000000 2 0 2 1 2097.0668072151211 140.17033957183835 1500.0000000000000 2 0 2 1 2096.7523093548398 134.61103292655400 1500.0000000000000 2 0 2 1 2097.1455201154845 135.84919797616561 1625.0000000000000 8 0 8 1 2099.7072938259926 117.91753226793853 1625.0000000000000 7 1 8 1 2106.0728530364772 199.83974670455970 1750.0000000000000 6 2 8 1 2096.3330226186158 155.02754429964676 1750.0000000000000 7 1 8 1 2111.3712148457266 117.97297379753032 1875.0000000000000 8 0 8 1 2132.9720680050809 124.69581915919956 1875.0000000000000 4 4 8 1 1985.3400736516946 165.62933145994410 2000.0000000000000 2 6 8 1 2035.9369609574539 118.03925097765190 2000.0000000000000 5 3 8 1 2174.0620420405380 154.63891905930774 2200.0000000000000 4 4 8 1 2121.7777958306356 142.50096527944049 2200.0000000000000 2 6 8 1 2021.7830221038628 90.725459619592883 2400.0000000000000 2 6 8 1 2090.6503417720887 118.47781173447250 2400.0000000000000 2 6 8 1 2090.1428035910290 118.23657396262442 2600.0000000000000 0 8 8 1 2055.6886127904331 96.604083318609483 750.00000000000000 4 0 4 1 2096.8791246060214 140.80081182206811 1250.0000000000000 4 0 4 1 2094.0829093555517 129.71480394947025 1562.5000000000000 4 0 4 1 2097.2306664722860 119.75928885583224 1687.5000000000000 3 1 4 1 2097.5305931873982 172.79636207379107 1812.5000000000000 3 1 4 1 2097.7413818081636 144.63151729137402 1937.5000000000000 2 2 4 1 2074.2307469240036 136.79075984183226 2100.0000000000000 1 3 4 1 2049.6235931614965 108.65159418710086 2300.0000000000000 1 3 4 1 2078.5837091021453 111.77896353430593 2500.0000000000000 0 4 4 1 2050.1843957713249 94.466225841311100 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 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: 8 MD duplicate(s) at 2200.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 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 2200, 2200, 8 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1400 ... Using scale from current temperature folder: 1.0137500000000008 ============================== Iteration 1 Current scale = 1.0137500000000008 Pressure = -4490.964260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1500 ... Using scale from current temperature folder: 1.0137500000000008 ============================== Iteration 1 Current scale = 1.0137500000000008 Pressure = -9336.966607 Step reduced to 0.005 New scale = 1.008750000000001 ============================== Iteration 2 Current scale = 1.008750000000001 Pressure = 17401.595730 Step reduced to 0.0025 New scale = 1.0112500000000009 ============================== Iteration 3 Current scale = 1.0112500000000009 Pressure = 6210.243674 New scale = 1.0137500000000008 ============================== Iteration 4 Current scale = 1.0137500000000008 Pressure = -7600.810640 Step reduced to 0.00125 New scale = 1.0125000000000008 ============================== Iteration 5 Current scale = 1.0125000000000008 Pressure = 2861.178290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1600 ... Using scale from current temperature folder: 1.0125000000000008 ============================== Iteration 1 Current scale = 1.0125000000000008 Pressure = 4134.064790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1700 ... Using scale from current temperature folder: 1.0125000000000008 ============================== Iteration 1 Current scale = 1.0125000000000008 Pressure = -1823.705550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 4 | 4 | 8 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2121.29 K Uncertainty = 141.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2121.6659098034529 142.93094601121732 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 4 0 4 2000 1 3 4 2200 4 4 8 2400 1 3 4 2600 0 4 4 current fit 1 2121.6659098034529 142.93094601121732 possibilities: current fit 1 2121.5378163782666 141.32638073678629 possibilities: 500.00000000000000 2 0 2 1 2121.1068382383005 141.83024634405294 1000.0000000000000 2 0 2 1 2120.7707352863445 139.21762306992713 1000.0000000000000 2 0 2 1 2120.8585894033731 139.64435329515686 1500.0000000000000 2 0 2 1 2120.0945826464272 132.82701671405411 1500.0000000000000 2 0 2 1 2119.8067224598126 133.25080001417393 1625.0000000000000 8 0 8 1 2122.1121959354282 114.93425710299600 1625.0000000000000 7 1 8 1 2132.6274738773313 205.90992838428514 1750.0000000000000 6 2 8 1 2119.4681148884883 155.74208915614116 1750.0000000000000 7 1 8 1 2131.0345561478998 113.04691114923503 1875.0000000000000 8 0 8 1 2149.2094205280705 118.73643692757247 1875.0000000000000 4 4 8 1 2029.2052910727289 211.68855333183652 2000.0000000000000 2 6 8 1 2062.7362945681734 125.89594201994045 2000.0000000000000 5 3 8 1 2181.5273634555201 143.83362761429774 2200.0000000000000 8 8 16 1 2146.5535031117561 135.15341181688123 2200.0000000000000 4 12 16 1 2010.2390203721366 78.366741510256404 2400.0000000000000 2 6 8 1 2107.7080120087676 116.02183490474771 2400.0000000000000 2 6 8 1 2107.8659408614662 115.86927874908943 2600.0000000000000 0 8 8 1 2079.1634353482277 93.853479662339112 750.00000000000000 4 0 4 1 2120.2941495549999 140.00700715764626 1250.0000000000000 4 0 4 1 2115.9629939295246 126.19561257897827 1562.5000000000000 4 0 4 1 2119.1788556761885 115.86815839600304 1687.5000000000000 3 1 4 1 2122.9387786136303 175.74372619518951 1812.5000000000000 3 1 4 1 2120.8657160902276 145.28649579250231 1937.5000000000000 2 2 4 1 2100.1789386775145 143.59853334824894 2100.0000000000000 1 3 4 1 2073.4444108419157 111.44645609070851 2300.0000000000000 1 3 4 1 2098.0473773851800 110.42116080748201 2500.0000000000000 0 4 4 1 2073.8797370305319 92.550929290953917 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 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 2500.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 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 2500, 2500, 4 Adaptive temp step = 100 2500 Start running job (temp, id) 2500 1000 ... Using closest available scale or default: 1.015000000000001 ============================== Iteration 1 Current scale = 1.015000000000001 Pressure = 4921.626705 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1100 ... Using scale from current temperature folder: 1.015000000000001 ============================== Iteration 1 Current scale = 1.015000000000001 Pressure = 4101.669048 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1200 ... Using scale from current temperature folder: 1.015000000000001 ============================== Iteration 1 Current scale = 1.015000000000001 Pressure = 8808.511064 New scale = 1.025000000000001 ============================== Iteration 2 Current scale = 1.025000000000001 Pressure = -38842.635700 Step reduced to 0.005 New scale = 1.0200000000000011 ============================== Iteration 3 Current scale = 1.0200000000000011 Pressure = -17301.131501 New scale = 1.0150000000000012 ============================== Iteration 4 Current scale = 1.0150000000000012 Pressure = 7007.689290 Step reduced to 0.0025 New scale = 1.0175000000000012 ============================== Iteration 5 Current scale = 1.0175000000000012 Pressure = -5225.361659 Step reduced to 0.00125 New scale = 1.0162500000000012 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1300 ... Using scale from current temperature folder: 1.0162500000000012 ============================== Iteration 1 Current scale = 1.0162500000000012 Pressure = -1748.723150 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 39 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 4 | 4 | 8 2400 | 1 | 3 | 4 2500 | 1 | 3 | 4 2600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2116.67 K Uncertainty = 121.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2116.8381270732830 122.29206327057354 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 4 0 4 2000 1 3 4 2200 4 4 8 2400 1 3 4 2500 1 3 4 2600 0 4 4 current fit 1 2116.8381270732830 122.29206327057354 possibilities: current fit 1 2116.8067054673133 122.34958907145815 possibilities: 500.00000000000000 2 0 2 1 2117.0363817406464 122.18640641042214 1000.0000000000000 2 0 2 1 2116.7126175569852 121.20663005377412 1000.0000000000000 2 0 2 1 2116.4545617690642 121.15940294462943 1500.0000000000000 2 0 2 1 2118.0071795049425 117.02694343017640 1500.0000000000000 2 0 2 1 2118.1495887130673 117.48074852323872 1625.0000000000000 8 0 8 1 2126.2426496547932 104.84245785227046 1625.0000000000000 7 1 8 1 2107.0408756228830 145.55062379066061 1750.0000000000000 6 2 8 1 2110.6143680805371 126.00690243238739 1750.0000000000000 7 1 8 1 2135.3820112135659 102.53782207781424 1875.0000000000000 8 0 8 1 2149.6825885029311 103.36359778063805 1875.0000000000000 4 4 8 1 2007.4459988892213 161.22034386369450 2000.0000000000000 2 6 8 1 2063.9597973658747 115.93247473606402 2000.0000000000000 5 3 8 1 2171.5081807355473 114.19705614231886 2200.0000000000000 8 8 16 1 2137.3770156978794 114.14368364525694 2200.0000000000000 4 12 16 1 2016.2736235770440 84.128395878601182 2400.0000000000000 2 6 8 1 2107.6505018370472 108.58230489614253 2400.0000000000000 3 5 8 1 2154.1318473807701 138.91030825598796 2500.0000000000000 2 6 8 1 2114.5256509490664 112.68972537884125 2500.0000000000000 1 7 8 1 2081.8745593177000 93.480727750759442 2600.0000000000000 0 8 8 1 2086.4557436269779 94.598418412002374 750.00000000000000 4 0 4 1 2116.1444098167385 120.66723600863398 1250.0000000000000 4 0 4 1 2116.5144465270832 113.64084225574763 1562.5000000000000 4 0 4 1 2123.6248695720146 105.93979701094158 1687.5000000000000 3 1 4 1 2107.6404997521886 134.04896161942591 1812.5000000000000 3 1 4 1 2115.0288281138651 120.25917255737826 1937.5000000000000 2 2 4 1 2093.7763562556679 121.39002737370120 2100.0000000000000 1 3 4 1 2076.0524329456675 106.98156462904826 2300.0000000000000 1 3 4 1 2099.5514348160150 105.63300851165198 2450.0000000000000 1 3 4 1 2111.5461071409823 110.58391733329140 2550.0000000000000 0 4 4 1 2084.0785804991424 94.028629677119937 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 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 2500.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2500.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 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 2500, 2500, 4 Adaptive temp step = 100 2500 2500, 2500, 4 Adaptive temp step = 100 2500 2600, 2600, 4 Adaptive temp step = 100 2600 2500, 2500, 8 Adaptive temp step = 100 2500 Start running job (temp, id) 2500 1400 ... Using scale from current temperature folder: 1.0162500000000012 ============================== Iteration 1 Current scale = 1.0162500000000012 Pressure = -4644.496438 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1500 ... Using scale from current temperature folder: 1.0162500000000012 ============================== Iteration 1 Current scale = 1.0162500000000012 Pressure = -6204.379070 Step reduced to 0.005 New scale = 1.0112500000000013 ============================== Iteration 2 Current scale = 1.0112500000000013 Pressure = 24092.563800 Step reduced to 0.0025 New scale = 1.0137500000000013 ============================== Iteration 3 Current scale = 1.0137500000000013 Pressure = 7411.299120 New scale = 1.0162500000000012 ============================== Iteration 4 Current scale = 1.0162500000000012 Pressure = -1928.122520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1600 ... Using scale from current temperature folder: 1.0162500000000012 ============================== Iteration 1 Current scale = 1.0162500000000012 Pressure = -466.495711 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1700 ... Using scale from current temperature folder: 1.0162500000000012 ============================== Iteration 1 Current scale = 1.0162500000000012 Pressure = -4580.207142 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 43 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 22 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 4 | 4 | 8 2400 | 1 | 3 | 4 2500 | 1 | 7 | 8 2600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2082.02 K Uncertainty = 93.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2082.0147214154636 93.192920460427402 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 4 0 4 2000 1 3 4 2200 4 4 8 2400 1 3 4 2500 1 7 8 2600 0 4 4 current fit 1 2082.0147214154636 93.192920460427402 possibilities: current fit 1 2082.1385266518478 94.031326271738436 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 -10.353907 0.128516 996.192010 14.966990 -1626.125505 0.00000119 up 1.420e-09 1500/1 -10.274939 0.192571 1492.708740 15.175198 -1256.822455 -0.00000420 down 5.080e-09 1625/1 -10.208326 0.210166 1629.093165 15.363594 -1796.243796 -0.00000541 down 9.710e-07 P1 (1) 1625/2 -10.191444 0.209601 1624.716160 15.413383 -2471.500561 -0.00000526 down 1.420e-06 P1 (1) 1625/3 -10.263994 0.207233 1606.361605 15.136967 12291.039950 -0.00000864 down 1.500e-07 P1 (1) 1625/4 -10.262937 0.209990 1627.733660 15.221554 -1801.603150 -0.00001703 down 7.970e-08 P1 (1) 1750/1 -10.183539 0.227105 1760.402385 15.450962 -4956.076519 -0.00001011 down 3.350e-06 P1 (1) 1750/2 -10.199770 0.230524 1786.905140 15.396940 -2749.559536 -0.00000853 down 1.260e-06 P1 (1) 1750/3 -10.238458 0.226265 1753.884920 15.298974 -3407.418298 -0.00001292 down 8.760e-08 P1 (1) 1750/4 -10.228425 0.224864 1743.028700 15.267992 4500.226022 -0.00001087 down 1.930e-08 P1 (1) 1875/1 -10.157228 0.241737 1873.815280 15.494196 4504.813310 -0.00000849 down 6.320e-07 P1 (1) 1875/2 -10.131898 0.243557 1887.927755 15.567621 2138.507570 -0.00000318 down 7.410e-07 P1 (1) 1875/3 -10.149821 0.242399 1878.953775 15.536719 45.404805 -0.00000566 down 3.030e-07 P1 (1) 1875/4 -10.137741 0.244295 1893.643815 15.543139 2055.441163 -0.00000464 down 2.400e-06 P1 (1) 2000/1 -10.106805 0.257499 1995.997905 15.609669 7131.011719 -0.00000617 down 3.480e-06 P1 (1) 2000/2 -10.141733 0.260719 2020.953340 15.532883 2129.151193 -0.00001321 down 2.830e-06 P1 (1) 2000/3 -10.121146 0.260118 2016.295830 15.600938 2201.942618 -0.00000869 down 3.450e-06 P1 (1) 2000/4 -10.112550 0.260852 2021.990855 15.620887 3000.511529 -0.00000942 down 3.210e-06 P1 (1) 2200/1 -10.047022 0.284493 2205.238155 15.829905 1795.044441 -0.00000249 down 2.780e-06 P1 (1) 2200/2 -10.043601 0.283684 2198.968040 15.818260 3695.848407 -0.00000361 down 3.700e-06 P1 (1) 2200/3 -10.044219 0.284897 2208.374085 15.827314 3594.423446 -0.00000309 down 4.310e-06 P1 (1) 2200/4 -10.079104 0.285376 2212.088495 15.739019 -590.491770 -0.00000890 down 3.650e-07 P1 (1) 2200/5 -10.068219 0.284113 2202.296465 15.744065 4079.873100 -0.00000447 down 8.490e-07 P1 (1) 2200/6 -10.040964 0.280266 2172.471420 15.794659 8836.285775 -0.00000001 down 4.420e-06 P1 (1) 2200/7 -10.083215 0.284977 2208.993895 15.707306 3205.839683 -0.00000734 down 1.120e-07 P1 (1) 2200/8 -10.052996 0.284459 2204.977585 15.798268 3585.852197 -0.00000754 down 3.340e-06 P1 (1) 2400/1 -9.968559 0.310576 2407.420980 16.062024 1896.039925 0.00000231 up 2.540e-06 P1 (1) 2400/2 -9.970488 0.309462 2398.788585 15.985787 11327.194475 0.00000214 up 6.480e-06 P1 (1) 2400/3 -10.002670 0.312369 2421.323240 15.982159 -435.550937 -0.00000491 down 6.850e-06 P1 (1) 2400/4 -9.978843 0.309580 2399.703630 16.063686 -4539.143909 -0.00000093 down 3.030e-06 P1 (1) 2500/1 -9.932947 0.318926 2472.147565 16.109186 9896.773113 0.00000646 up 8.410e-06 P1 (1) 2500/2 -9.934098 0.317096 2457.958340 16.142192 4810.194908 0.00000313 up 1.840e-06 P1 (1) 2500/3 -9.949065 0.323599 2508.373605 16.143989 -3168.098875 -0.00000018 down 8.960e-06 P1 (1) 2500/4 -9.887994 0.321767 2494.166460 16.341767 -1499.043738 0.00001102 up 2.030e-05 P1 (1) 2500/5 -9.894590 0.321604 2492.902785 16.318730 -572.727529 0.00001132 up 1.270e-05 P1 (1) 2500/6 -9.905972 0.318136 2466.022730 16.205118 7479.592314 0.00001024 up 1.730e-05 P1 (1) 2500/7 -9.940727 0.322274 2498.096470 16.138812 4436.982639 0.00000256 up 6.620e-06 P1 (1) 2500/8 -9.944503 0.322868 2502.700740 16.143114 1180.893670 0.00000192 up 1.740e-05 P1 (1) 2600/1 -9.881766 0.335592 2601.333750 16.374642 -1177.181114 0.00000763 up 1.270e-05 P1 (1) 2600/2 -9.887964 0.333017 2581.376005 16.262396 10225.955025 0.00000994 up 9.280e-06 P1 (1) 2600/3 -9.865262 0.335983 2604.363190 16.470050 -5504.873975 0.00001018 up 3.100e-05 P1 (1) 2600/4 -9.882673 0.335588 2601.301095 16.343390 3286.452536 0.00000872 up 1.710e-05 P1 (1) 500/1 -10.425703 0.064919 503.215723 14.780351 -2161.299407 -0.00000011 down 2.370e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 43 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 22 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 4 | 4 | 8 2400 | 1 | 3 | 4 2500 | 1 | 7 | 8 2600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2081.88 K Uncertainty = 93.87 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/e4d6d85b-7830-4c6b-9d3a-972b38165031/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out Collected 169 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 43 Total log files (incl. subruns) = 169 Total wall time = 29:14:13 Total seconds = 105253 Total GPU hours = 29.24 ==================================== === PBE correction === N rows with PBE energy = 3 MT_LMP = 2081.878201870276 STD_LMP = 93.86705874387295 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.08125488 PBE_energy_eV_per_atom = -9.91762410 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.04605576 PBE_energy_eV_per_atom = -9.88261925 DH_LMP_raw_PBE = 0.03519912 eV/atom DH_LMP_PBE = 0.03519912 eV/atom DH_PBE = 0.03500485 eV/atom Cp_solid_PBE = 2.48817885e-04 eV/atom/K Cp_liquid_PBE = 3.71747498e-04 eV/atom/K Cp_avg_PBE = 3.10282691e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.03500485 eV/atom MT_PBE = 2070.38777395 K