======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 6.0601166200000005 -6.2977206799999994 6.8563424899999994 8.4844483900000007 2.0993564400000007 -6.8564825000000003 2.4241970500000005 8.3973092000000005 6.8565333299999995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.108 11.109 11.109 94.096 85.902 94.096 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 5.2888787410731768E-002 7.4042042095752936E-002 2.1154177854046271E-002 -5.4964835558561818E-002 1.8320492702785698E-002 7.3283662591640625E-002 4.8616970245694870E-002 -4.8615725455262299E-002 4.8615315395916840E-002 In SUPER-cell, number of atoms: 104 total: 104 POSCAR_STRCT atoms = 104 Accepted radius = 11 with 104 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps ['Cr'] elements: ['Cr'] counts: [104] solid atom IDs: 1:104 liquid atom IDs: 105:208 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 = -40605.263500 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -13636.147200 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 14489.228310 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 263.036194 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9924999999999999 ============================== Iteration 1 Current scale = 0.9924999999999999 Pressure = 32623.997200 New scale = 1.0025 ============================== Iteration 2 Current scale = 1.0025 Pressure = -27098.932500 Step reduced to 0.005 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 1822.977360 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 47904.305200 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -6325.434430 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 18006.443120 Step reduced to 0.0025 New scale = 1.005 ============================== Iteration 4 Current scale = 1.005 Pressure = 7331.615820 New scale = 1.0074999999999998 ============================== Iteration 5 Current scale = 1.0074999999999998 Pressure = -5469.417850 Step reduced to 0.00125 New scale = 1.0062499999999999 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0062499999999999 ============================== Iteration 1 Current scale = 1.0062499999999999 Pressure = 36826.866100 New scale = 1.0162499999999999 ============================== Iteration 2 Current scale = 1.0162499999999999 Pressure = -10132.470430 Step reduced to 0.005 New scale = 1.01125 ============================== Iteration 3 Current scale = 1.01125 Pressure = 13931.161590 Step reduced to 0.0025 New scale = 1.01375 ============================== Iteration 4 Current scale = 1.01375 Pressure = 3649.095613 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6625.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.5123040716944 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.01375 ============================== Iteration 1 Current scale = 1.01375 Pressure = 54887.351700 New scale = 1.02375 ============================== Iteration 2 Current scale = 1.02375 Pressure = 14359.492910 New scale = 1.03375 ============================== Iteration 3 Current scale = 1.03375 Pressure = -22585.393630 Step reduced to 0.005 New scale = 1.02875 ============================== Iteration 4 Current scale = 1.02875 Pressure = -14293.844270 New scale = 1.0237500000000002 ============================== Iteration 5 Current scale = 1.0237500000000002 Pressure = 15863.292000 Step reduced to 0.0025 New scale = 1.02625 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10819.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10808.020312120067 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.01375 ============================== Iteration 1 Current scale = 1.01375 Pressure = 28585.527090 New scale = 1.02375 ============================== Iteration 2 Current scale = 1.02375 Pressure = -18167.562860 Step reduced to 0.005 New scale = 1.01875 ============================== Iteration 3 Current scale = 1.01875 Pressure = 10263.614424 Step reduced to 0.0025 New scale = 1.02125 ============================== Iteration 4 Current scale = 1.02125 Pressure = -1761.428900 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 2438.4977814972303 STD_LMP = 44.85708311902834 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.22135785 PBE_energy_eV_per_atom = -9.24558093 N_solid_PBE = 6 SEM_lammps_solid_PBE = 6.03268116e-03 eV/atom SEM_PBE_solid = 5.22970479e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.84376322 PBE_energy_eV_per_atom = -8.88974297 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 5.45662176e-03 eV/atom SEM_PBE_liquid = 6.91664592e-03 eV/atom DH_LMP_raw_PBE = 0.37759463 eV/atom DH_LMP_PBE = 0.34595665 eV/atom DH_PBE = 0.32419998 eV/atom STD_DH_LMP_PBE = 8.13436925e-03 eV/atom STD_DH_PBE = 8.67120539e-03 eV/atom COV_DH_PBE_LMP = 6.27532914e-05 (eV/atom)^2 Cp_solid_PBE = 2.37284856e-04 eV/atom/K Cp_liquid_PBE = 2.37284856e-04 eV/atom/K Cp_avg_PBE = 2.37284856e-04 eV/atom/K DeltaT_PBE = 133.33 K DH_raw_PBE = 0.35583797 eV/atom MT_PBE = 2285.14451788 K STD_PBE = 50.46007560 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 2438.4977814972303 STD_LMP = 44.85708311902834 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.22135785 R2SCAN_energy_eV_per_atom = -14.43002384 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 6.03268116e-03 eV/atom SEM_R2SCAN_solid = 6.58279907e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.84376322 R2SCAN_energy_eV_per_atom = -14.02753694 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 5.45662176e-03 eV/atom SEM_R2SCAN_liquid = 6.07784112e-03 eV/atom DH_LMP_raw_R2SCAN = 0.37759463 eV/atom DH_LMP_R2SCAN = 0.34595665 eV/atom DH_R2SCAN = 0.37084891 eV/atom STD_DH_LMP_R2SCAN = 8.13436925e-03 eV/atom STD_DH_R2SCAN = 8.95954219e-03 eV/atom COV_DH_R2SCAN_LMP = 6.85175877e-05 (eV/atom)^2 Cp_solid_R2SCAN = 2.37284856e-04 eV/atom/K Cp_liquid_R2SCAN = 2.37284856e-04 eV/atom/K Cp_avg_R2SCAN = 2.37284856e-04 eV/atom/K DeltaT_R2SCAN = 133.33 K DH_raw_R2SCAN = 0.40248689 eV/atom MT_R2SCAN = 2613.95248891 K STD_R2SCAN = 52.72260789 K === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10437.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10416.687973490461 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 2012.246877 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 4731.569700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = -11196.178860 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = 26709.696910 Step reduced to 0.0025 New scale = 1.01875 ============================== Iteration 3 Current scale = 1.01875 Pressure = 10083.606000 New scale = 1.02125 ============================== Iteration 4 Current scale = 1.02125 Pressure = -1789.097300 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 8642.038450 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -35341.847790 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -17506.573190 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 10877.027285 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = -2083.202705 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 2378.460862 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = -4872.133951 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8659.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8653.0127032343407 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.01375 ============================== Iteration 1 Current scale = 1.01375 Pressure = 7325.866444 New scale = 1.02375 ============================== Iteration 2 Current scale = 1.02375 Pressure = -32739.276980 Step reduced to 0.005 New scale = 1.01875 ============================== Iteration 3 Current scale = 1.01875 Pressure = -18320.266340 New scale = 1.0137500000000002 ============================== Iteration 4 Current scale = 1.0137500000000002 Pressure = -3433.724228 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 11200.868080 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = -26174.697700 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 3 Current scale = 1.0187500000000003 Pressure = -10250.516057 New scale = 1.0137500000000004 ============================== Iteration 4 Current scale = 1.0137500000000004 Pressure = 8979.321620 Step reduced to 0.0025 New scale = 1.0162500000000003 ============================== Iteration 5 Current scale = 1.0162500000000003 Pressure = 1077.831370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = 5588.595154 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = -46940.601500 Step reduced to 0.005 New scale = 1.0212500000000004 ============================== Iteration 3 Current scale = 1.0212500000000004 Pressure = -25286.445370 New scale = 1.0162500000000005 ============================== Iteration 4 Current scale = 1.0162500000000005 Pressure = -4459.033552 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2501.94 K Uncertainty = 178.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2501.8205370050996 178.25749247808557 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2501.8205370050996 178.25749247808557 possibilities: current fit 0 2501.8205370050996 178.25749247808557 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 8544.923070 New scale = 1.03125 ============================== Iteration 2 Current scale = 1.03125 Pressure = -25301.340000 Step reduced to 0.005 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = -12302.698520 New scale = 1.0212500000000002 ============================== Iteration 4 Current scale = 1.0212500000000002 Pressure = 13416.203600 Step reduced to 0.0025 New scale = 1.0237500000000002 ============================== Iteration 5 Current scale = 1.0237500000000002 Pressure = 2649.632240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 3112.868010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 8680.456750 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = -34976.295032 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = -21570.886700 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = 2877.108099 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = 3055.988228 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 254.309859 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 702.330230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = -5344.335750 Step reduced to 0.005 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = 26434.026570 Step reduced to 0.0025 New scale = 1.01875 ============================== Iteration 3 Current scale = 1.01875 Pressure = 13960.212720 New scale = 1.02125 ============================== Iteration 4 Current scale = 1.02125 Pressure = 339.605500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = -1231.762280 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2438.76 K Uncertainty = 45.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2438.8457253438514 45.127134794432138 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 6 2 8 2600 0 4 4 2800 0 4 4 current fit 1 2438.8457253438514 45.127134794432138 possibilities: current fit 0 2438.8457253438514 45.127134794432138 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 -9.492211 0.129035 1003.080687 11.932778 -9499.421750 0.00000070 up 9.150e-09 P1 (1) 1500/1 -9.419761 0.194743 1513.872165 12.066503 -6227.417943 0.00000114 up 6.640e-08 P1 (1) 2000/1 -9.337126 0.255253 1984.259370 12.048554 28960.247800 -0.00000484 down 2.180e-07 P1 (1) 2000/2 -9.336075 0.253429 1970.083640 12.073589 24823.294200 -0.00000503 down 5.430e-08 P1 (1) 2000/3 -9.343632 0.258181 2007.022940 12.052518 27640.155100 -0.00000722 down 9.680e-08 P1 (1) 2000/4 -9.340467 0.259040 2013.704515 12.056843 26515.458750 -0.00000602 down 2.460e-07 P1 (1) 2400/1 -9.197971 0.311936 2424.896660 12.637551 -20202.748985 -0.00003025 down 4.380e-08 P1 (1) 2400/2 -9.248018 0.312887 2432.290915 12.284995 22680.661000 -0.00001469 down 3.650e-08 P1 (1) 2400/3 -9.223673 0.311710 2423.144250 12.435391 3264.357604 -0.00002539 down 1.860e-07 P1 (1) 2400/4 -8.890094 0.308737 2400.033970 13.283239 -6352.001063 0.00001304 up 4.680e-05 P1 (1) 2400/5 -8.886246 0.311028 2417.839840 13.368710 -16664.107865 0.00000584 up 5.970e-05 P1 (1) 2400/6 -9.204101 0.314722 2446.557950 12.569495 -11185.733140 -0.00003461 down 2.810e-07 P1 (1) 2400/7 -9.217665 0.307562 2390.896810 12.420524 7869.766450 -0.00002501 down 1.160e-07 P1 (1) 2400/8 -9.227532 0.311217 2419.308585 12.387520 10577.253360 -0.00002447 down 1.090e-07 P1 (1) 2600/1 -8.838460 0.324046 2519.042960 13.493672 -10534.307575 0.00001001 up 7.410e-05 P1 (1) 2600/2 -8.843868 0.334631 2601.321530 13.519585 -13722.754170 0.00000820 up 6.780e-05 P1 (1) 2600/3 -8.828272 0.331254 2575.072325 13.563406 -15255.064340 0.00000942 up 8.650e-05 P1 (1) 2600/4 -8.831631 0.332066 2581.387380 13.528339 -12293.705789 0.00001005 up 9.660e-05 P1 (1) 2800/1 -8.795148 0.360840 2805.069140 13.726281 -16197.216220 0.00001009 up 9.870e-05 P1 (1) 2800/2 -8.801157 0.360757 2804.417005 13.671487 -11294.304180 0.00000735 up 1.130e-04 P1 (1) 2800/3 -8.799591 0.359888 2797.665195 13.683190 -11721.405390 0.00000750 up 1.140e-04 P1 (1) 2800/4 -8.792491 0.358203 2784.564150 13.657382 -8867.619440 0.00001042 up 8.080e-05 P1 (1) 500/1 -9.559958 0.064270 499.612771 11.758056 221.934646 0.00000019 up 6.300e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2438.50 K Uncertainty = 44.86 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c512c30a-890f-49ac-9711-79a7faa110c1/Cr2/Dir_lammps/cost_table.out Collected 92 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 92 Total wall time = 3:01:09 Total seconds = 10869 Total GPU hours = 3.02 ====================================