======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -1.2762069799999995 -7.7756017599999989 8.4363848300000015 4.6298733800000011 -7.7695308799999996 -7.1735564900000002 10.245069640000001 2.5878199999999998 4.6478998099999984 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.544 11.544 11.544 92.587 87.413 92.587 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: -1.1441051897729195E-002 3.7796702858521686E-002 7.9101941691939182E-002 -6.1946554216298487E-002 -6.0218972470255476E-002 1.9497143479953953E-002 5.9708882876954993E-002 -4.9784634150701564E-002 2.9936101584463654E-002 In SUPER-cell, number of atoms: 112 56 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps ['B', 'Mo'] elements: ['B', 'Mo'] counts: [112, 56] solid atom IDs: 1:168 liquid atom IDs: 169:336 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -10305.127070 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 32061.109400 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 10409.580980 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -10305.124470 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -42.628899 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 39150.973700 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -38857.321100 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -328.341150 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 76897.794600 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = 6681.192408 New scale = 1.02375 ============================== Iteration 3 Current scale = 1.02375 Pressure = -52180.149100 Step reduced to 0.005 New scale = 1.01875 ============================== Iteration 4 Current scale = 1.01875 Pressure = -18106.945140 New scale = 1.0137500000000002 ============================== Iteration 5 Current scale = 1.0137500000000002 Pressure = 9685.478930 Step reduced to 0.0025 New scale = 1.01625 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 27378.936800 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = -21786.747831 Step reduced to 0.005 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = 1350.414210 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/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 = 7257.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7272.7464499017797 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: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = -14771.137447 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 2 Current scale = 1.0162500000000003 Pressure = 11369.545880 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 3 Current scale = 1.0187500000000003 Pressure = -2804.645880 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6967.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6965.9725506787599 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: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = -5448.188010 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 2 Current scale = 1.0162500000000003 Pressure = 19906.342430 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 3 Current scale = 1.0187500000000003 Pressure = 6870.945330 New scale = 1.0212500000000002 ============================== Iteration 4 Current scale = 1.0212500000000002 Pressure = -5875.181193 Step reduced to 0.00125 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = -3774.262400 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/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 = 6698.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6699.6443737596537 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 4225.123920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 9912.226290 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -51510.308100 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -26775.227600 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps ['B', 'Mo'] elements: ['B', 'Mo'] counts: [112, 56] solid atom IDs: 1:168 liquid atom IDs: 169:336 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 1 | 1 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1886.25 K Uncertainty = 6824.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1886.2485200000001 6807.7354181626524 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 1 2 2000 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 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = -1119.360935 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = -1308.237530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = -3966.025868 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 3049.988717 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 4225.648119 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: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 1901.792810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 5482.680362 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -45844.550000 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = -20826.998360 New scale = 1.0212500000000004 ============================== Iteration 4 Current scale = 1.0212500000000004 Pressure = 4704.011390 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps ['B', 'Mo'] elements: ['B', 'Mo'] counts: [112, 56] solid atom IDs: 1:168 liquid atom IDs: 169:336 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1882.80 K Uncertainty = 6539.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1882.7993900000001 6524.1015839063211 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 3 1 4 1875 3 1 4 2000 0 2 2 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 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 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = -7359.894240 Step reduced to 0.005 New scale = 1.0137500000000004 ============================== Iteration 2 Current scale = 1.0137500000000004 Pressure = 22846.291420 Step reduced to 0.0025 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 7462.664970 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = -12548.896170 Step reduced to 0.00125 New scale = 1.0175000000000003 ============================== Iteration 5 Current scale = 1.0175000000000003 Pressure = -767.865930 Converged! Now running full trajectory... Completed! ============================== 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 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = 6638.120570 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = -51806.917400 Step reduced to 0.005 New scale = 1.0262500000000006 ============================== Iteration 3 Current scale = 1.0262500000000006 Pressure = -18232.886300 New scale = 1.0212500000000007 ============================== Iteration 4 Current scale = 1.0212500000000007 Pressure = 4547.183060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0212500000000007 ============================== Iteration 1 Current scale = 1.0212500000000007 Pressure = 2867.314960 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1864.72 K Uncertainty = 6230.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1864.7238361600002 6224.5016056384147 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 3 1 4 1875 3 1 4 2000 0 4 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: 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -1311.044718 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -7886.854281 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 2 Current scale = 1.0125000000000004 Pressure = 25090.014100 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 14151.311530 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 1189.044300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps ['B', 'Mo'] elements: ['B', 'Mo'] counts: [112, 56] solid atom IDs: 1:168 liquid atom IDs: 169:336 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 0 | 3 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1869.54 K Uncertainty = 4559.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1869.5394671995200 4547.8264570773708 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 0 3 1750 3 1 4 1875 3 1 4 2000 0 4 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: 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 1300 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -2094.926170 Converged! Now running full trajectory... Completed! ============================== 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 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/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 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1876.66 K Uncertainty = 3970.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1876.6621430472751 3954.0241804073407 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 3 1 4 2000 0 4 4 current fit 1 1876.6621430472751 3954.0241804073407 possibilities: current fit 1 1876.6621430472751 3990.4911808191678 possibilities: 500.00000000000000 2 0 2 1 1876.6621430472751 3862.0877915858596 1000.0000000000000 2 0 2 1 1878.3889480587300 3481.5374309589738 1000.0000000000000 2 0 2 1 1878.3889480587300 3502.0705588981809 1500.0000000000000 2 0 2 1 1872.5681477736600 737.91601635807967 1500.0000000000000 2 0 2 1 1872.5681477736600 733.52205680326654 1625.0000000000000 8 0 8 1 1920.4401421928794 129.17664460334882 1625.0000000000000 7 1 8 1 1859.9628909250591 4757.4279946993302 1750.0000000000000 6 2 8 1 1864.5292223354877 4115.0901435830756 1750.0000000000000 7 1 8 1 1940.9395735882088 156.06313733804237 1875.0000000000000 6 2 8 1 1897.4564546799400 4234.4652228527066 1875.0000000000000 3 5 8 1 1833.2179077724877 54.747532440984372 2000.0000000000000 0 8 8 1 1860.1729920540113 47.873622344754352 750.00000000000000 4 0 4 1 1872.0824224218750 821.67242990312150 1250.0000000000000 4 0 4 1 1954.6963543408854 231.27522365285816 1562.5000000000000 4 0 4 1 1921.3090841442570 138.86519962971380 1687.5000000000000 3 1 4 1 1848.8037655999660 4507.6983425097296 1812.5000000000000 3 1 4 1 1868.7543962091800 3881.6729475765010 1937.5000000000000 1 3 4 1 1885.9078584839338 81.887067880597854 === 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: 2 MD duplicate(s) at 1500.0000000000000 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 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = -2757.111478 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/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 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1872.57 K Uncertainty = 726.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1872.5681477736600 729.11282217771077 500 1 0 1 1000 1 0 1 1500 2 0 2 1625 4 0 4 1750 3 1 4 1875 3 1 4 2000 0 4 4 current fit 1 1872.5681477736600 729.11282217771077 possibilities: current fit 1 1872.5681477736600 732.58897119000733 possibilities: 500.00000000000000 2 0 2 1 1872.0512944068000 692.26340301873074 1000.0000000000000 2 0 2 1 2038.4462524598205 449.40795342198777 1000.0000000000000 2 0 2 1 2041.2531237737194 452.11565683066902 1500.0000000000000 4 0 4 1 1941.6314008729389 195.62336397757915 1500.0000000000000 4 0 4 1 1941.3621546236277 194.86063489285422 1625.0000000000000 8 0 8 1 1913.1609368353545 111.69287101187051 1625.0000000000000 7 1 8 1 1856.8347538219100 4608.2936758702808 1750.0000000000000 6 2 8 1 1858.0439501404280 3595.2246636855434 1750.0000000000000 7 1 8 1 1930.6855192184998 127.66895189715875 1875.0000000000000 6 2 8 1 1893.7203986497441 3870.1524658978074 1875.0000000000000 3 5 8 1 1833.5375263766343 51.359398106305648 2000.0000000000000 0 8 8 1 1860.6935753511432 46.880628702713999 750.00000000000000 4 0 4 1 2015.3120367908220 388.77357644275901 1250.0000000000000 4 0 4 1 1935.4667819963677 178.92305599766445 1562.5000000000000 4 0 4 1 1914.0587219168863 118.74678096591130 1687.5000000000000 3 1 4 1 1848.6067625277119 4236.4025134029825 1812.5000000000000 3 1 4 1 1872.9047897364499 734.95675613301944 1937.5000000000000 1 3 4 1 1882.6793711021267 70.709380069911049 === 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: 2 MD duplicate(s) at 1000.0000000000000 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 1000, 1000, 2 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 6273.930900 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -68407.522100 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -29183.536200 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 5405.635250 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = -13631.925110 Step reduced to 0.00125 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 0 | 2 1500 | 2 | 0 | 2 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2038.95 K Uncertainty = 448.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2038.5438677451882 450.02086148216961 500 1 0 1 1000 2 0 2 1500 2 0 2 1625 4 0 4 1750 3 1 4 1875 3 1 4 2000 0 4 4 current fit 1 2038.5438677451882 450.02086148216961 possibilities: current fit 1 2039.1851404675820 449.99720374117692 possibilities: 500.00000000000000 2 0 2 1 2036.1441572668286 441.97739070173213 1000.0000000000000 4 0 4 1 1976.6042237227889 289.01223410228698 1000.0000000000000 4 0 4 1 1977.7833831882006 290.01889024856638 1500.0000000000000 4 0 4 1 1936.1981650508455 180.88411715595529 1500.0000000000000 4 0 4 1 1937.5786042088400 183.12247093770279 1625.0000000000000 8 0 8 1 1912.4897886928395 110.12762268042066 1625.0000000000000 7 1 8 1 1848.8180767754900 4432.5420351391513 1750.0000000000000 6 2 8 1 1859.6811244784842 951.98560845165400 1750.0000000000000 7 1 8 1 1928.7543797391368 123.72727899114692 1875.0000000000000 6 2 8 1 1893.7203986497441 3587.7700622092675 1875.0000000000000 3 5 8 1 1833.5866508145598 51.056231105898341 2000.0000000000000 0 8 8 1 1860.8233589503589 46.927263438400111 750.00000000000000 4 0 4 1 1989.3215461548173 321.66791112340752 1250.0000000000000 4 0 4 1 1932.0058796177818 169.71839342280720 1562.5000000000000 4 0 4 1 1913.8818357322473 117.69683764717327 1687.5000000000000 3 1 4 1 1848.6067625277119 3987.4701541206559 1812.5000000000000 3 1 4 1 2060.9018502913336 465.79857458101941 1937.5000000000000 1 3 4 1 1882.6402377736504 69.857330052323732 === 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 1500.0000000000000 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 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 1068.293452 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = -1875.407701 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 0 | 2 1500 | 4 | 0 | 4 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1936.61 K Uncertainty = 183.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1936.0354436727193 181.53449019122607 500 1 0 1 1000 2 0 2 1500 4 0 4 1625 4 0 4 1750 3 1 4 1875 3 1 4 2000 0 4 4 current fit 1 1936.0354436727193 181.53449019122607 possibilities: current fit 1 1935.8723582308048 181.20174870812190 possibilities: 500.00000000000000 2 0 2 1 1935.9999976893955 180.25003233291281 1000.0000000000000 4 0 4 1 1929.6905311451192 163.56455234348863 1000.0000000000000 4 0 4 1 1929.0661076193917 162.10768221776507 1500.0000000000000 8 0 8 1 1908.3242955479061 104.93875721182354 1500.0000000000000 8 0 8 1 1908.0736849402635 104.06717828867794 1625.0000000000000 8 0 8 1 1906.9686140814538 94.581452344239395 1625.0000000000000 7 1 8 1 1854.9602890558149 3948.5151090711115 1750.0000000000000 6 2 8 1 1962.2706729402482 250.83832396375388 1750.0000000000000 7 1 8 1 1919.4299205627208 100.56140320763528 1875.0000000000000 6 2 8 1 2037.7437032526875 366.12983398304624 1875.0000000000000 3 5 8 1 1834.1904198013403 47.327293655080503 2000.0000000000000 0 8 8 1 1861.4393358496109 45.507378552310996 750.00000000000000 4 0 4 1 1932.6427360557946 170.55419629329779 1250.0000000000000 4 0 4 1 1915.8985210151882 126.94475585117807 1562.5000000000000 4 0 4 1 1906.8110753850117 99.135303318556026 1687.5000000000000 3 1 4 1 1856.0841026242001 826.31526221583317 1812.5000000000000 3 1 4 1 1948.2889555704462 188.30669746344728 1937.5000000000000 1 3 4 1 1880.3725935354969 61.243689145635969 === 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: 8 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 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 8 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1400 ... Using scale from current temperature folder: 1.0212500000000007 ============================== Iteration 1 Current scale = 1.0212500000000007 Pressure = -490.438595 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1500 ... Using scale from current temperature folder: 1.0212500000000007 ============================== Iteration 1 Current scale = 1.0212500000000007 /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps ['B', 'Mo'] elements: ['B', 'Mo'] counts: [112, 56] solid atom IDs: 1:168 liquid atom IDs: 169:336 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/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 | 2 | 0 | 2 1500 | 4 | 0 | 4 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 1 | 4 | 5 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1910.27 K Uncertainty = 3991.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1910.2663386248250 4003.1419306454495 500 1 0 1 1000 2 0 2 1500 4 0 4 1625 4 0 4 1750 3 1 4 1875 3 1 4 2000 1 4 5 === 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: 1.0212500000000007 ============================== Iteration 1 Current scale = 1.0212500000000007 Pressure = 15862.734800 New scale = 1.0312500000000007 ============================== Iteration 2 Current scale = 1.0312500000000007 Pressure = -42189.556000 Step reduced to 0.005 New scale = 1.0262500000000008 ============================== Iteration 3 Current scale = 1.0262500000000008 Pressure = -9695.521170 New scale = 1.0212500000000009 ============================== Iteration 4 Current scale = 1.0212500000000009 Pressure = 16762.688040 Step reduced to 0.0025 New scale = 1.0237500000000008 ============================== Iteration 5 Current scale = 1.0237500000000008 Pressure = 2826.088270 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 0 | 2 1500 | 4 | 0 | 4 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 1 | 4 | 5 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1999.01 K Uncertainty = 260.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1999.7480267606729 263.89602066526618 500 1 0 1 1000 2 0 2 1500 4 0 4 1625 4 0 4 1750 3 1 4 1875 3 1 4 2000 1 4 5 2200 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 2000.0000000000000 K next job: 4 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 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0237500000000008 ============================== Iteration 1 Current scale = 1.0237500000000008 Pressure = 5413.571710 New scale = 1.0337500000000008 ============================== Iteration 2 Current scale = 1.0337500000000008 Pressure = -45152.629000 Step reduced to 0.005 New scale = 1.028750000000001 ============================== Iteration 3 Current scale = 1.028750000000001 Pressure = -21353.549010 New scale = 1.023750000000001 ============================== Iteration 4 Current scale = 1.023750000000001 Pressure = 5387.483810 Step reduced to 0.0025 New scale = 1.026250000000001 ============================== Iteration 5 Current scale = 1.026250000000001 Pressure = -22546.809810 Step reduced to 0.00125 New scale = 1.025000000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.025000000000001 ============================== Iteration 1 Current scale = 1.025000000000001 Pressure = 1765.668200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.025000000000001 ============================== Iteration 1 Current scale = 1.025000000000001 Pressure = -3070.369190 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/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/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 | 2 | 0 | 2 1500 | 4 | 0 | 4 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 1 | 4 | 5 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1907.30 K Uncertainty = 65.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1907.6234408245941 65.648422591740314 500 1 0 1 1000 2 0 2 1500 4 0 4 1625 4 0 4 1750 3 1 4 1875 3 1 4 2000 1 4 5 2200 0 4 4 current fit 1 1907.6234408245941 65.648422591740314 possibilities: current fit 1 1907.5827256985935 65.793009467221481 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ --- 1000/1 -8.344886 0.130944 1016.049541 9.507870 -5521.311975 -0.00000005 down 5.900e-08 1000/2 -8.322854 0.128868 999.941959 9.523729 -6978.850345 0.00000028 up 1.470e-09 1500/1 -8.133222 0.195817 1519.427695 9.718570 5248.029605 -0.00000444 down 4.970e-08 1500/2 -8.121862 0.195633 1518.001255 9.728510 4466.914709 -0.00000507 down 4.040e-07 1500/3 -8.118852 0.197254 1530.574800 9.756381 -4500.646442 -0.00000459 down 2.430e-07 1500/4 -8.105623 0.193498 1501.432825 9.724884 7767.342405 -0.00000516 down 1.220e-07 1625/1 -8.096319 0.207983 1613.827235 9.749142 10374.880865 -0.00000391 down 7.720e-07 1625/2 -8.115936 0.205116 1591.583540 9.734867 9458.684849 -0.00000613 down 1.220e-06 1625/3 -8.103485 0.209616 1626.504105 9.763929 4270.040478 -0.00000319 down 6.530e-07 1625/4 -8.052404 0.210877 1636.288475 9.811275 5058.124571 -0.00000251 down 1.420e-07 1750/1 -8.075657 0.230946 1792.010355 9.777163 6887.783107 -0.00000760 down 2.180e-06 1750/2 -8.074160 0.222502 1726.486610 9.777134 7597.935134 -0.00000315 down 1.700e-06 1750/3 -8.063250 0.226018 1753.767535 9.820449 -4320.502535 -0.00000506 down 2.810e-06 1750/4 -8.047956 0.220923 1714.235385 9.820797 6953.616186 -0.00000639 down 5.100e-06 1875/1 -8.028049 0.242534 1881.926715 9.856695 7089.367746 -0.00000683 down 2.900e-06 1875/2 -8.022331 0.242442 1881.211535 9.847680 11779.456550 -0.00000293 down 3.260e-06 1875/3 -8.025815 0.244977 1900.882200 9.864977 9452.032920 -0.00000673 down 2.640e-06 1875/4 -8.019420 0.242591 1882.365475 9.831336 21172.406100 -0.00000611 down 1.700e-06 2000/1 -7.993396 0.263042 2041.059720 9.941160 7716.656162 -0.00000551 down 3.870e-06 2000/2 -7.962147 0.256281 1988.596685 9.952021 6551.672125 -0.00000343 down 4.100e-06 2000/3 -7.984650 0.260103 2018.248935 9.962982 1654.904649 -0.00000638 down 3.850e-06 2000/4 -7.989733 0.258003 2001.956660 9.932258 5493.799487 -0.00000584 down 3.580e-06 2000/5 -8.013800 0.259484 2013.446955 9.938504 1522.917125 -0.00001095 down 1.510e-06 2200/1 -7.933817 0.282498 2192.020705 10.041153 2558.523553 -0.00000088 down 4.530e-06 2200/2 -7.942037 0.285468 2215.066820 9.993245 13108.389955 0.00000039 up 7.550e-06 2200/3 -7.895085 0.286372 2222.082495 10.083417 186.607609 0.00000220 up 1.220e-05 2200/4 -7.896300 0.281514 2184.386290 10.098278 -73.311080 -0.00000269 down 6.700e-06 500/1 -8.427348 0.063905 495.866562 9.373755 721.910738 0.00000016 up 5.550e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/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 | 2 | 0 | 2 1500 | 4 | 0 | 4 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 1 | 4 | 5 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1907.77 K Uncertainty = 65.80 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/ace34419-19a0-4598-a00f-65558d229d6b/B4Mo2/Dir_lammps/cost_table.out Collected 96 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 96 Total wall time = 121:17:24 Total seconds = 436644 Total GPU hours = 121.29 ====================================