======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 14.083481920000001 12.251048880000001 5.3048590600000001 0.0000000000000000 -4.5941433299999996 13.262147649999999 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.083 13.350 14.035 85.693 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 7.0978838294481150E-002 -2.8391535317792461E-002 -0.0000000000000000 2.4587794158794418E-002 6.5567451090118467E-002 7.1005168017427331E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 92 184 total: 276 POSCAR_STRCT atoms = 276 Accepted radius = 14 with 276 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps ['Mg', 'B'] elements: ['Mg', 'B'] counts: [92, 184] solid atom IDs: 1:276 liquid atom IDs: 277:552 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 = 12799.149690 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -25835.963100 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6954.994250 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 12737.950560 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 2818.431208 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 81771.641700 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = 42593.888800 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 14084.179590 New scale = 1.0325000000000002 ============================== Iteration 4 Current scale = 1.0325000000000002 Pressure = -24985.878900 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = -27474.766400 New scale = 1.0225000000000004 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 64307.648500 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 30420.062510 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = 5653.955740 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = -16100.353210 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = -5389.293460 New scale = 1.0425000000000006 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 31572.468500 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = 7824.225822 New scale = 1.0625000000000007 ============================== Iteration 3 Current scale = 1.0625000000000007 Pressure = -11896.784050 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 4 Current scale = 1.0575000000000008 Pressure = -2024.875910 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/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 = 7258.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7243.1149052249702 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: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = -17429.384750 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -4396.628103 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7261.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7271.1136601973794 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 9752.971330 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -7798.716094 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -976.585606 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1538.83 K Uncertainty = 7296.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1538.8273520000000 7259.4160641874287 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 7268.779190 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -11291.387836 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -4550.472857 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -6432.615730 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = 7654.584570 Step reduced to 0.0025 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = 47.173007 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 2702.224580 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 5812.588231 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 1357.362804460998 STD_LMP = 64.065373109363 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.78432899 PBE_energy_eV_per_atom = -4.75412610 N_solid_PBE = 5 SEM_lammps_solid_PBE = 3.66927290e-03 eV/atom SEM_PBE_solid = 4.31657594e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.75437186 PBE_energy_eV_per_atom = -4.72764935 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 2.57722179e-03 eV/atom SEM_PBE_liquid = 3.42287111e-03 eV/atom DH_LMP_raw_PBE = 0.02995713 eV/atom DH_LMP_PBE = -0.00274432 eV/atom DH_PBE = -0.00622470 eV/atom STD_DH_LMP_PBE = 4.48393083e-03 eV/atom STD_DH_PBE = 5.50898126e-03 eV/atom COV_DH_PBE_LMP = 2.34814519e-05 (eV/atom)^2 Cp_solid_PBE = 3.27014493e-04 eV/atom/K Cp_liquid_PBE = 3.27014493e-04 eV/atom/K Cp_avg_PBE = 3.27014493e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.02647675 eV/atom MT_PBE = 3078.78054213 K STD_PBE = 2586.77106822 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1357.362804460998 STD_LMP = 64.065373109363 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.78432899 R2SCAN_energy_eV_per_atom = -6.09556889 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 3.66927290e-03 eV/atom SEM_R2SCAN_solid = 5.00850412e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.75437186 R2SCAN_energy_eV_per_atom = -6.06752715 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 2.57722179e-03 eV/atom SEM_R2SCAN_liquid = 3.23188551e-03 eV/atom DH_LMP_raw_R2SCAN = 0.02995713 eV/atom DH_LMP_R2SCAN = -0.00274432 eV/atom DH_R2SCAN = -0.00465971 eV/atom STD_DH_LMP_R2SCAN = 4.48393083e-03 eV/atom STD_DH_R2SCAN = 5.96072122e-03 eV/atom COV_DH_R2SCAN_LMP = 2.44568378e-05 (eV/atom)^2 Cp_solid_R2SCAN = 3.27014493e-04 eV/atom/K Cp_liquid_R2SCAN = 3.27014493e-04 eV/atom/K Cp_avg_R2SCAN = 3.27014493e-04 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.02804174 eV/atom MT_R2SCAN = 2304.72608688 K STD_R2SCAN = 1602.00211930 K === DFT corrections end === Pressure = -19068.618380 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -9502.200240 New scale = 1.047500000000001 ============================== Iteration 4 Current scale = 1.047500000000001 Pressure = -69.764610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 5132.665110 New scale = 1.057500000000001 ============================== Iteration 2 Current scale = 1.057500000000001 Pressure = -17656.799320 Step reduced to 0.005 New scale = 1.052500000000001 ============================== Iteration 3 Current scale = 1.052500000000001 Pressure = -9308.140684 New scale = 1.0475000000000012 ============================== Iteration 4 Current scale = 1.0475000000000012 Pressure = 885.236489 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0475000000000012 ============================== Iteration 1 Current scale = 1.0475000000000012 Pressure = 3793.426630 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1244.43 K Uncertainty = 275.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1244.5845594569616 274.04247176556584 500 1 0 1 1000 1 0 1 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 43469.604600 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 16533.581740 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -2326.846959 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1363.55 K Uncertainty = 171.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1364.1877122749895 170.36035729596932 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -5080.328412 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 2 Current scale = 1.040000000000001 Pressure = 4462.782410 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1243.36 K Uncertainty = 219.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1242.3834414039657 220.89406815916178 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -8882.003771 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 2339.560650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 6355.336880 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -17572.450970 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -6817.557826 New scale = 1.0375000000000008 ============================== Iteration 4 Current scale = 1.0375000000000008 Pressure = 8219.432150 Step reduced to 0.0025 New scale = 1.0400000000000007 ============================== Iteration 5 Current scale = 1.0400000000000007 Pressure = -4148.029449 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = 2713.042870 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = 6940.985120 New scale = 1.050000000000001 ============================== Iteration 2 Current scale = 1.050000000000001 Pressure = -19341.109920 Step reduced to 0.005 New scale = 1.045000000000001 ============================== Iteration 3 Current scale = 1.045000000000001 Pressure = -3427.648125 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = -4587.171112 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = -4034.909150 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1357.51 K Uncertainty = 63.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1357.2251942068669 64.079296156987468 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 1 3 4 1500 1 3 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 current fit 1 1357.2251942068669 64.079296156987468 possibilities: current fit 1 1357.6098692461219 63.712711149598015 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 -4.913763 0.129621 1004.609970 10.181156 3646.832414 -0.00000123 down 3.530e-08 P1 (1) 1250/1 -4.793963 0.163272 1265.422610 10.770060 5757.752959 -0.00000439 down 2.080e-06 P1 (1) 1250/2 -4.786469 0.161565 1252.193435 10.833969 1587.935921 -0.00000248 down 1.980e-06 P1 (1) 1250/3 -4.796065 0.162676 1260.803190 10.786550 2776.834541 -0.00000411 down 1.070e-06 P1 (1) 1250/4 -4.775596 0.161798 1253.994065 10.921765 -11.703812 -0.00000220 down 1.810e-06 P1 (1) 1375/1 -4.759036 0.176962 1371.521865 11.004759 -1800.682479 -0.00000144 down 3.590e-06 P1 (1) 1375/2 -4.759602 0.176881 1370.890885 10.883346 4554.088875 -0.00000312 down 3.090e-06 P1 (1) 1375/3 -4.753394 0.178342 1382.214385 10.985115 1130.022354 -0.00000269 down 4.840e-06 P1 (1) 1375/4 -4.753655 0.178088 1380.252945 10.926363 1831.468049 -0.00000259 down 1.900e-06 P1 (1) 1500/1 -4.731886 0.194498 1507.433105 11.093383 -2410.480632 -0.00000107 down 2.590e-06 P1 (1) 1500/2 -4.730852 0.193801 1502.034270 11.061632 2869.821977 -0.00000329 down 5.940e-06 P1 (1) 1500/3 -4.727380 0.193877 1502.622225 11.112829 -3227.904867 -0.00000118 down 3.070e-06 P1 (1) 1500/4 -4.728962 0.193631 1500.710840 11.082935 2220.172522 -0.00000207 down 1.150e-05 P1 (1) 1625/1 -4.704247 0.209560 1624.166445 11.177939 3341.455275 -0.00000218 down 6.920e-06 P1 (1) 1625/2 -4.703410 0.208158 1613.303865 11.185771 -2131.309698 -0.00000032 down 8.110e-06 P1 (1) 1625/3 -4.709644 0.209761 1625.729335 11.159697 -2319.109756 -0.00000157 down 3.770e-06 P1 (1) 1625/4 -4.703409 0.208669 1617.266785 11.189913 -1571.755979 -0.00000306 down 9.020e-06 P1 (1) 1750/1 -4.674805 0.226312 1754.003180 11.281649 808.443338 -0.00000181 down 1.340e-05 P1 (1) 2000/1 -4.579607 0.256720 1989.679760 11.863412 3829.237232 0.00000302 up 2.930e-05 P1 (1) 500/1 -5.030075 0.064734 501.709519 9.812032 -507.071708 0.00000000 up 9.780e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 1 | 3 | 4 1500 | 1 | 3 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1357.36 K Uncertainty = 64.07 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/d4cdaf42-e876-4f24-82f2-b57604e5d8d5/MgB2/Dir_lammps/cost_table.out Collected 78 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 78 Total wall time = 5:20:47 Total seconds = 19247 Total GPU hours = 5.35 ====================================