======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -10.330154465405048 0.0000000000000000 10.330154465405048 0.0000000000000000 10.330154465405048 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.330 10.330 10.330 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 24 total: 40 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.6803973585189731E-002 0.0000000000000000 9.6803973585189731E-002 -0.0000000000000000 -9.6803973585189731E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 48 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps ['Yb', 'O'] elements: ['Yb', 'O'] counts: [32, 48] 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 = -5463.959180 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -3532.609850 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 = -14034.894410 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = -1286.656200 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 19647.920113 New scale = 1.0 ============================== Iteration 2 Current scale = 1.0 Pressure = 5668.457340 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = -12117.681630 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 4 Current scale = 1.0050000000000001 Pressure = -4320.532378 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 11175.186446 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 4470.045300 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/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 = 7247.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7240.4163696312535 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -6584.603255 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 2 Current scale = 1.0100000000000002 Pressure = -2664.262026 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6979.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6955.5047278135544 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 10.711490 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6703.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6693.6573672511950 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 32.031600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -7066.117930 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 2 Current scale = 1.0100000000000002 Pressure = 452.771330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 4921.419120 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 1960.046910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 685.527449 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -1794.265144 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/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 1750 | 1 | 0 | 1 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2191.71 K Uncertainty = 6236.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2191.7081834999999 6231.7298453169187 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 3 1 4 === 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: 1 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = -3109.837243 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = -4300.727700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = -6226.467550 Step reduced to 0.005 New scale = 1.0050000000000003 ============================== Iteration 2 Current scale = 1.0050000000000003 Pressure = -8794.513606 New scale = 1.0000000000000004 ============================== Iteration 3 Current scale = 1.0000000000000004 Pressure = 660.165630 Converged! Now running full trajectory... Completed! ============================== 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 15488.793030 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 4199.316214 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.80 K Uncertainty = 6403.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.7990753600002 6427.6749629689994 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 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 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 2128.383220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -10804.570020 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 828.235570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 3452.928560 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2013.29 K Uncertainty = 736.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2013.2919915509756 737.21058663197880 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 0 4 4 current fit 1 2013.2919915509756 737.21058663197880 possibilities: current fit 1 2013.2919915509756 727.03441862575494 possibilities: 500.00000000000000 2 0 2 1 2012.3468199704500 695.59352661435582 1000.0000000000000 2 0 2 1 2185.8304559523949 470.05795576971843 1000.0000000000000 2 0 2 1 2186.8726444611102 469.04270476426746 1500.0000000000000 2 0 2 1 2129.2421016424732 319.12985127508773 1500.0000000000000 2 0 2 1 2128.1106564788097 318.74518553723408 1750.0000000000000 8 0 8 1 2057.8764461695587 120.41850112333374 1750.0000000000000 7 1 8 1 1998.1010586126224 5313.8478560401036 1875.0000000000000 6 2 8 1 2000.1988354071977 4158.2746167652613 1875.0000000000000 7 1 8 1 2074.5044640017932 133.52275800937309 2000.0000000000000 6 2 8 1 2036.9162993861578 4225.9905160090939 2000.0000000000000 3 5 8 1 1964.1963850872939 60.370166304530436 2200.0000000000000 0 8 8 1 2003.7012694559369 54.694230913118986 750.00000000000000 4 0 4 1 2164.3334710567638 414.91780220551306 1250.0000000000000 4 0 4 1 2085.7384997341687 204.11243290011771 1625.0000000000000 4 0 4 1 2059.8554940435465 132.86945591418925 1812.5000000000000 3 1 4 1 2000.9581217945267 4889.6535304503523 1937.5000000000000 3 1 4 1 2013.9321909445000 691.32524578767448 2100.0000000000000 1 3 4 1 2028.4983384126076 82.424864320503616 === 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: 2 MD duplicate(s) at 1500.0000000000000 K 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 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = -7547.554330 Step reduced to 0.005 New scale = 1.0000000000000002 ============================== Iteration 2 Current scale = 1.0000000000000002 Pressure = -208.793350 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2128.59 K Uncertainty = 322.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2127.4606901635743 320.37325117767443 500 1 0 1 1000 1 0 1 1500 2 0 2 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 0 4 4 current fit 1 2127.4606901635743 320.37325117767443 possibilities: current fit 1 2128.6887685539104 321.35131620608689 possibilities: 500.00000000000000 2 0 2 1 2129.0005127259233 321.40704205252962 1000.0000000000000 2 0 2 1 2112.8341493221455 278.80596443746123 1000.0000000000000 2 0 2 1 2112.9710686432741 277.77181327557628 1500.0000000000000 4 0 4 1 2074.8999552677869 176.36646188218373 1500.0000000000000 4 0 4 1 2074.8523041199596 175.68049541147209 1750.0000000000000 8 0 8 1 2054.7652862627760 112.13715076784804 1750.0000000000000 7 1 8 1 1997.1328416563081 5012.7262419002363 1875.0000000000000 6 2 8 1 1999.9264980802000 576.92452976592574 1875.0000000000000 7 1 8 1 2070.0167926124432 121.16650341700523 2000.0000000000000 6 2 8 1 2036.1269115991201 676.76863530638332 2000.0000000000000 3 5 8 1 1963.8648663341337 57.979936132197793 2200.0000000000000 0 8 8 1 2004.0730221739902 54.746419403688499 750.00000000000000 4 0 4 1 2110.6628518389584 270.96422898342183 1250.0000000000000 4 0 4 1 2074.6759421913557 174.54754273622973 1625.0000000000000 4 0 4 1 2055.9983681898843 123.47176200054085 1812.5000000000000 3 1 4 1 1991.5537152939778 4406.7581368161027 1937.5000000000000 3 1 4 1 2140.6218550637136 325.10977995507085 2100.0000000000000 1 3 4 1 2027.1462184694517 76.332010799518883 === 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 1500.0000000000000 K 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 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0000000000000002 ============================== Iteration 1 Current scale = 1.0000000000000002 Pressure = 1161.180023 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0000000000000002 ============================== Iteration 1 Current scale = 1.0000000000000002 Pressure = 5736.959270 New scale = 1.0100000000000002 ============================== Iteration 2 Current scale = 1.0100000000000002 Pressure = -11970.428980 Step reduced to 0.005 New scale = 1.0050000000000003 ============================== Iteration 3 Current scale = 1.0050000000000003 Pressure = -917.250390 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2075.76 K Uncertainty = 176.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2075.2748625935842 176.06012969529485 500 1 0 1 1000 1 0 1 1500 4 0 4 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 0 4 4 current fit 1 2075.2748625935842 176.06012969529485 possibilities: current fit 1 2075.8923989951927 175.88864421204900 possibilities: 500.00000000000000 2 0 2 1 2075.3691171106302 176.45116842074509 1000.0000000000000 2 0 2 1 2072.7899956376059 170.29531190309703 1000.0000000000000 2 0 2 1 2074.0319330876123 171.35704223112262 1500.0000000000000 8 0 8 1 2054.1803000541045 120.56463230807594 1500.0000000000000 8 0 8 1 2054.4566005803149 121.32949758058466 1750.0000000000000 8 0 8 1 2050.8704132402368 103.12656560668948 1750.0000000000000 7 1 8 1 1994.9639327616010 4296.5868106327071 1875.0000000000000 6 2 8 1 2094.7525364300836 233.85741623472941 1875.0000000000000 7 1 8 1 2064.9170353682384 108.16714130258583 2000.0000000000000 6 2 8 1 2131.4163244235938 247.16070388347393 2000.0000000000000 3 5 8 1 1964.6367673521877 54.700317693194805 2200.0000000000000 0 8 8 1 2004.2394398431450 53.850209959833734 750.00000000000000 4 0 4 1 2073.5247287949051 171.90652466967219 1250.0000000000000 4 0 4 1 2061.6389694710174 140.54360072328333 1625.0000000000000 4 0 4 1 2051.4441544757692 111.06001671321276 1812.5000000000000 3 1 4 1 1996.1220847657623 548.34728945939855 1937.5000000000000 3 1 4 1 2084.6352906281854 180.43238976500948 2100.0000000000000 1 3 4 1 2025.5623335383498 70.758222332640884 === 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: 8 MD duplicate(s) at 2200.0000000000000 K 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, 8 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1400 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 5378.097207 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -2123.335240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1500 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -3505.785700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1600 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -7610.318606 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 5574.500490 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -1131.889449 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1700 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 1785.406810 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2004.42 K Uncertainty = 53.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2004.5736385570988 53.963382892909998 500 1 0 1 1000 1 0 1 1500 4 0 4 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 0 8 8 current fit 1 2004.5736385570988 53.963382892909998 possibilities: current fit 1 2004.2605073954294 53.970826274013270 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 -6.037639 0.129055 1004.694716 13.014303 16304.163435 -0.00000425 down 3.330e-07 1500/1 -5.944146 0.193945 1509.856940 13.562147 10559.459245 -0.00001073 down 8.060e-07 1500/2 -5.947957 0.192824 1501.136455 13.415641 19551.638440 -0.00000497 down 3.140e-07 1500/3 -5.951809 0.194970 1517.839385 13.467622 14690.033385 -0.00001015 down 5.110e-07 1500/4 -5.948117 0.193746 1508.311100 13.392840 18584.245780 -0.00001128 down 1.260e-07 1750/1 -5.897602 0.225224 1753.368090 13.972745 2686.590578 -0.00001282 down 7.850e-07 1750/2 -5.904120 0.222034 1728.529990 13.681205 15957.904360 -0.00000956 down 7.690e-07 1750/3 -5.898508 0.225520 1755.668215 13.794045 9515.647826 -0.00001084 down 3.360e-07 1750/4 -5.896367 0.225539 1755.821540 13.877022 4891.923908 -0.00000700 down 1.600e-06 1875/1 -5.882214 0.245611 1912.082830 13.949056 7371.433915 -0.00001219 down 4.670e-07 1875/2 -5.762220 0.240524 1872.479240 15.007245 -482.037665 0.00000100 up 1.520e-05 1875/3 -5.875740 0.242801 1890.204765 14.024891 8185.939447 -0.00001122 down 4.130e-07 1875/4 -5.874076 0.242768 1889.946790 14.000202 4754.013205 -0.00001112 down 3.070e-07 2000/1 -5.750277 0.258760 2014.446325 15.247945 -4877.977939 -0.00000549 down 5.560e-06 2000/2 -5.847660 0.255982 1992.817730 14.166620 6270.031010 -0.00001197 down 6.110e-08 2000/3 -5.817862 0.254515 1981.399035 14.679503 -15295.422890 -0.00001516 down 4.880e-07 2000/4 -5.840687 0.259234 2018.136735 14.373831 95.100981 -0.00001124 down 2.020e-07 2200/1 -5.670212 0.279679 2177.296360 15.870439 2612.942182 -0.00000130 down 1.860e-05 2200/2 -5.661088 0.283341 2205.808105 15.922135 -1606.456056 -0.00000098 down 4.720e-05 2200/3 -5.670751 0.281369 2190.459115 15.790641 1136.992539 -0.00000043 down 1.640e-05 2200/4 -5.678042 0.275125 2141.843720 15.360222 7854.006858 0.00000443 up 3.360e-05 2200/5 -5.659970 0.287258 2236.299060 15.893660 1165.601038 0.00000090 up 2.280e-05 2200/6 -5.674374 0.284956 2218.381370 15.858987 886.580395 -0.00000432 down 3.120e-05 2200/7 -5.670548 0.278902 2171.250975 15.861988 2638.073213 -0.00000226 down 8.350e-06 2200/8 -5.672771 0.281780 2193.655230 15.537522 7048.271771 0.00000122 up 3.230e-05 500/1 -6.001824 0.065467 509.660027 13.617180 -410.867701 -0.00000201 down 7.540e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2004.37 K Uncertainty = 53.79 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/41b5a8e5-fab2-4899-ae06-c500248895c6/Yb16O24/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 26 Total log files (incl. subruns) = 70 Total wall time = 13:54:40 Total seconds = 50080 Total GPU hours = 13.91 ==================================== === PBE correction === N rows with PBE energy = 7 MT_LMP = 2004.3731227294538 STD_LMP = 53.793740166427646 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.86212394 PBE_energy_eV_per_atom = -5.95070212 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.70449773 PBE_energy_eV_per_atom = -5.86192855 DH_LMP_raw_PBE = 0.15762621 eV/atom DH_LMP_PBE = 0.12012417 eV/atom DH_PBE = 0.05127153 eV/atom Cp_solid_PBE = 1.15390894e-04 eV/atom/K Cp_liquid_PBE = 3.27463045e-04 eV/atom/K Cp_avg_PBE = 1.73086340e-04 eV/atom/K DeltaT_PBE = 216.67 K DH_raw_PBE = 0.08877357 eV/atom MT_PBE = 855.50878868 K