======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 12.222068000000000 4.7563219999999999 10.474530000000000 0.0000000000000000 -9.5126439999999999 5.2372649999999998 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.222 11.504 10.859 85.587 90.000 90.000 In UNIT-cell, number of atoms: 8 4 total: 12 Inverse Matrix is: 0.0000000000000000 4.2049297755702826E-002 -8.4098595511405652E-002 -0.0000000000000000 7.6375741918730491E-002 3.8187870959365246E-002 8.1819214227903170E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 80 40 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [80, 40] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -15068.287440 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 21663.816970 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 3434.292472 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 29889.896000 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -48792.497400 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -11223.229920 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 29888.892000 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 9632.902383 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 62152.418000 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = 3631.308860 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 45981.983190 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = -21774.766610 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = 13129.107930 Step reduced to 0.0025 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = 2375.332700 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/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 = 6633.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.0371589082260 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 46147.951670 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -2935.442990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/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 = 10810.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10792.554889555484 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 16238.544750 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -27104.462645 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -2863.162330 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10883.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10871.220567606886 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === 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 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -5357.911020 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 29284.731490 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = 15029.017310 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = -8881.865370 Step reduced to 0.00125 New scale = 1.01875 ============================== Iteration 5 Current scale = 1.01875 Pressure = -3198.600167 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.01875 ============================== Iteration 1 Current scale = 1.01875 Pressure = 5080.056032 New scale = 1.02875 ============================== Iteration 2 Current scale = 1.02875 Pressure = -46249.599200 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 3 Current scale = 1.0237500000000002 Pressure = -24559.022960 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = 6462.715580 Step reduced to 0.0025 New scale = 1.0212500000000002 ============================== Iteration 5 Current scale = 1.0212500000000002 Pressure = -13683.862220 Step reduced to 0.00125 New scale = 1.0200000000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -582.029531 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1816.838260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -10163.319756 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 19138.934400 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 15994.187040 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -8510.534340 Step reduced to 0.00125 New scale = 1.0237500000000002 ============================== Iteration 5 Current scale = 1.0237500000000002 Pressure = 5350.526121 Step reduced to 0.000625 New scale = 1.0243750000000003 Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 16 MT_LMP = 2551.2596915990857 STD_LMP = 102.63206670808123 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.28703398 PBE_energy_eV_per_atom = -11.32025156 N_solid_PBE = 11 SEM_lammps_solid_PBE = 1.35769081e-02 eV/atom SEM_PBE_solid = 1.54274035e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.10678117 PBE_energy_eV_per_atom = -11.14891697 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 1.71736707e-02 eV/atom SEM_PBE_liquid = 1.51133263e-02 eV/atom DH_LMP_raw_PBE = 0.18025281 eV/atom DH_LMP_PBE = 0.06852823 eV/atom DH_PBE = 0.05961001 eV/atom STD_DH_LMP_PBE = 2.18921767e-02 eV/atom STD_DH_PBE = 2.15966990e-02 eV/atom COV_DH_PBE_LMP = 4.60126211e-04 (eV/atom)^2 Cp_solid_PBE = 2.29496354e-04 eV/atom/K Cp_liquid_PBE = 4.10592361e-04 eV/atom/K Cp_avg_PBE = 3.20044358e-04 eV/atom/K DeltaT_PBE = 349.09 K DH_raw_PBE = 0.17133458 eV/atom MT_PBE = 2219.24018285 K STD_PBE = 218.09426694 K === R2SCAN correction === N rows with R2SCAN energy = 16 MT_LMP = 2551.2596915990857 STD_LMP = 102.63206670808123 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.28703398 R2SCAN_energy_eV_per_atom = -37.12092362 N_solid_R2SCAN = 11 SEM_lammps_solid_R2SCAN = 1.35769081e-02 eV/atom SEM_R2SCAN_solid = 1.52517238e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.10678117 R2SCAN_energy_eV_per_atom = -36.94494986 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 1.71736707e-02 eV/atom SEM_R2SCAN_liquid = 1.51888727e-02 eV/atom DH_LMP_raw_R2SCAN = 0.18025281 eV/atom DH_LMP_R2SCAN = 0.06852823 eV/atom DH_R2SCAN = 0.06424919 eV/atom STD_DH_LMP_R2SCAN = 2.18921767e-02 eV/atom STD_DH_R2SCAN = 2.15247981e-02 eV/atom COV_DH_R2SCAN_LMP = 4.63145102e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.29496354e-04 eV/atom/K Cp_liquid_R2SCAN = 4.10592361e-04 eV/atom/K Cp_avg_R2SCAN = 3.20044358e-04 eV/atom/K DeltaT_R2SCAN = 349.09 K DH_raw_R2SCAN = 0.17597376 eV/atom MT_R2SCAN = 2391.95360176 K STD_R2SCAN = 177.88301813 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0243750000000003 ============================== Iteration 1 Current scale = 1.0243750000000003 Pressure = 6246.610854 New scale = 1.0343750000000003 ============================== Iteration 2 Current scale = 1.0343750000000003 Pressure = -55030.754000 Step reduced to 0.005 New scale = 1.0293750000000004 ============================== Iteration 3 Current scale = 1.0293750000000004 Pressure = -21768.943960 New scale = 1.0243750000000005 ============================== Iteration 4 Current scale = 1.0243750000000005 Pressure = 34.715040 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 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 | 2 | 2 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2405.01 K Uncertainty = 9712.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2405.0110374152005 9728.5229059163739 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 1 1 === 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 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 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -13278.361006 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 24173.911300 Step reduced to 0.0025 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = 723.207900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 4324.668170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 3912.566402 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out Collected 15olders 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 | 2 | 2 | 4 2800 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2497.61 K Uncertainty = 10038.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2497.6108237000003 10091.353169479504 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 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: 1 MD duplicate(s) at 3200.0000000000000 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 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 21064.326390 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -20780.113241 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -8479.341628 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = 17662.708590 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = 19952.298200 New scale = 1.0325000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/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 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2484.75 K Uncertainty = 11808.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2484.7489525731999 11812.727693675459 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 3200 0 1 1 === 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 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 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -890.596670 Converged! Now running full trajectoCompleted! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -1804.908570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 4352.541870 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 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 | 2 | 2 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2482.56 K Uncertainty = 203.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2481.2832597749857 203.23926585670424 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 3200 0 4 4 current fit 1 2481.2832597749857 203.23926585670424 possibilities: current fit 1 2481.3853220768142 201.84399532662127 possibilities: 500.00000000000000 2 0 2 1 2478.9974362777243 203.15766019619895 1000.0000000000000 2 0 2 1 2481.4005237035308 199.32728061730000 1000.0000000000000 2 0 2 1 2481.3435934507843 200.55127894545200 1500.0000000000000 2 0 2 1 2482.3233018446731 190.31066225663304 1500.0000000000000 2 0 2 1 2481.7190434951485 191.38055778882227 2000.0000000000000 8 0 8 1 2507.6762044313277 150.99503691687940 2000.0000000000000 6 2 8 1 2319.2948205398998 10614.834477815972 2400.0000000000000 4 4 8 1 2456.0673760802897 181.89898701559724 2400.0000000000000 5 3 8 1 2538.1399445074494 181.75925146434756 2800.0000000000000 2 6 8 1 2471.0846806321006 176.13744317010978 2800.0000000000000 2 6 8 1 2470.1320767979178 175.55731801252568 3200.0000000000000 0 8 8 1 2446.3953476859842 146.08201965100292 750.00000000000000 4 0 4 1 2480.3866143107675 199.43660178620084 1250.0000000000000 4 0 4 2481.5248461337951 185.34747050422212 1750.0000000000000 4 0 4 1 2491.1261456409106 163.27397787867696 2200.0000000000000 3 1 4 1 2483.9327391652400 193.76924202795479 2600.0000000000000 1 3 4 1 2431.4566756735753 158.78909794176826 3000.0000000000000 0 4 4 1 2435.3243402055855 142.09629560286723 === 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 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 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -19191.094450 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 11364.053250 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -2438.492530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 963.558329 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -8148.505979 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 29324.223800 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 10540.706900 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -3221.257870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 10878.181910 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -40310.262560 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -15417.485220 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 3546.258690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 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 | 2 | 2 | 4 2800 | 1 | 3 | 4 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2435.21 K Uncertainty = 142.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2435.7290675925060 142.15132550372755 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 1 3 4 3000 0 4 4 3200 0 4 4 current fit 1 2435.7290675925060 142.15132550372755 possibilities: current fit 1 2434.9379854045055 141.90310185869214 possibilities: 500.00000000000000 2 0 2 1 2434.8887356149407 141.99192229085801 1000.0000000000000 2 0 2 1 2436.1460625477125 141.61638349507047 1000.0000000000000 2 0 2 1 2436.1652913118701 141.97498353683250 1500.0000000000000 2 0 2 1 2436.9095489339943 139.19493519800250 1500.0000000000000 2 0 2 1 2437.0991831050201 139.69284571908594 2000.0000000000000 8 0 8 1 2467.8959279759206 117.41765797752642 2000.0000000000000 6 2 8 1 2272.3734014993661 182.48398255267034 2400.0000000000000 4 4 8 1 2418.6262189622798 121.19303891836233 2400.0000000000000 5 3 8 1 2486.2603121423695 112.15596111048788 2800.0000000000000 2 6 8 1 2447.9402778807644 144.52233801987938 2800.0000000000000 2 6 8 1 2447.6549276655819 144.01477148644159 3000.0000000000000 0 8 8 1 2423.8872306639109 128.09459622247965 3000.0000000000000 1 7 8 1 2453.0124780626757 160.99601203178710 3200.0000000000000 0 8 8 1 2431.0228885329889 130.88530222314259 750.00000000000000 4 0 4 1 2435.1612396266823 142.23174658774883 1250.0000000000000 4 0 4 1 2437.6249285511758 138.49223285478308 1750.0000000000000 4 0 4 1 2449.2658882107548 127.83210873859744 2200.0000000000000 3 1 4 1 2424.5548206444591 122.07956201908308 2600.0000000000000 1 3 4 1 2418.2036082241607 129.05117516201761 2900.0000000000000 0 4 4 1 2416.7568244580139 126.69050490655364 3100.0000000000000 0 4 4 1 2427.5324329484074 130.37883616306573 === 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 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 0 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0243750000000005 ============================== Iteration 1 Current scale = 1.024375000000000Pressure = 737.772130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0243750000000005 ============================== Iteration 1 Current scale = 1.0243750000000005 Pressure = 507.190172 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0243750000000005 ============================== Iteration 1 Current scale = 1.0243750000000005 Pressure = 1383.183060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0243750000000005 ============================== Iteration 1 Current scale = 1.0243750000000005 Pressure = 9379.770575 New scale = 1.0343750000000005 ============================== Iteration 2 Current scale = 1.0343750000000005 Pressure = -51448.096700 Step reduced to 0.005 New scale = 1.0293750000000006 ============================== Iteration 3 Current scale = 1.0293750000000006 Pressure = -31449.996860 New scale = 1.0243750000000007 ============================== Iteration 4 Current scale = 1.0243750000000007 Pressure = -3404.373288 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 13 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 2800 | 1 | 3 | 4 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2552.07 K Uncertainty = 103.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2552.2396310580962 103.07935243742121 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 6 2 8 2800 1 3 4 3000 0 4 4 3200 0 4 4 current fit 1 2552.2396310580962 103.07935243742121 possibilities: current fit 1 2551.2381882497989 102.67486657716113 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 -11.581718 0.128354 997.142298 12.940400 3006.069390 0.00000004 up 2.190e-08 P1 (1) 1500/1 -11.461330 0.190739 1481.797890 13.152385 -6297.465526 -0.00000707 down 1.590e-08 P1 (1) 2000/1 -11.398448 0.257907 2003.604155 13.137336 28708.611900 -0.00001608 down 6.680e-08 P1 (1) 2000/2 -11.394976 0.258391 2007.363505 13.201719 16151.973050 -0.00002322 down 6.180e-08 P1 (1) 2000/3 -11.285990 0.259198 2013.630775 13.377952 17755.670585 -0.00001065 down 1.470e-07 P1 (1) 2000/4 -11.378237 0.253447 1968.952985 13.184415 24386.533500 -0.00001773 down 3.870e-09 P1 (1) 2400/1 -11.191280 0.308801 2398.986630 13.612600 4721.273681 -0.00000952 down 3.530e-06 P1 (1) 2400/2 -11.214955 0.317309 2465.078755 13.654415 -9759.426583 -0.00002446 down 3.040e-06 P1 (1) 2400/3 -11.282503 0.310925 2415.482840 13.437153 9561.424155 -0.00002758 down 7.680e-07 P1 (1) 2400/4 -11.172862 0.308608 2397.487990 13.669374 6235.171084 -0.00001202 down 1.220e-06 P1 (1) 2400/5 -11.280454 0.313345 2434.287290 13.433176 9122.248500 -0.00002675 down 9.940e-07 P1 (1) 2400/6 -11.265528 0.316196 2456.433460 13.522249 -4412.321205 -0.00002420 down 1.320e-07 P1 (1) 2400/7 -11.264195 0.310792 2414.449090 13.489741 8667.889985 -0.00002574 down 1.060e-06 P1 (1) 2400/8 -11.261649 0.311134 2417.109855 13.489471 8516.172300 -0.00002466 down 6.270e-07 P1 (1) 2800/1 -11.029740 0.367913 2858.210550 13.919703 9040.661399 -0.00000568 down 6.120e-06 P1 (1) 2800/2 -11.157112 0.367595 2855.736985 13.818946 -20585.635245 -0.00002781 down 3.290e-07 P1 (1) 2800/3 -11.050804 0.358366 2784.037980 13.931630 -2327.770210 -0.00000272 down 7.830e-06 P1 (1) 2800/4 -11.038517 0.360677 2801.996020 13.943587 518.608941 -0.00000026 down 1.160e-05 P1 (1) 3000/1 -10.972508 0.386677 3003.982225 14.026398 9870.875115 -0.00000131 down 6.030e-06 P1 (1) 3000/2 -10.991639 0.384032 2983.433945 14.008886 4286.134540 -0.00000484 down 1.510e-05 P1 (1) 3000/3 -10.908960 0.384126 2984.160175 14.150760 5538.942313 0.00000764 up 1.820e-05 P1 (1) 3000/4 -10.889002 0.387387 3009.492755 14.217874 76.907724 0.00000667 up 1.350e-05 P1 (1) 3200/1 -10.839946 0.411056 3193.375410 14.342726 8797.845475 0.00001356 up 2.070e-05 P1 (1) 3200/2 -10.765109 0.411772 3198.939100 14.369450 10814.384410 0.00002559 up 2.110e-05 P1 (1) 3200/3 -10.727841 0.401324 3117.770685 14.466150 10802.000238 0.00002726 up 2.890e-05 P1 (1) 3200/4 -10.813277 0.405219 3148.029600 14.375755 1493.151698 0.00001706 up 2.090e-05 P1 (1) 500/1 -11.653904 0.064412 500.395234 12.809929 1398.723103 0.00000002 up 3.860e-09 P2/c (13) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 13 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 2800 | 1 | 3 | 4 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2551.26 K Uncertainty = 102.63 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/fd353ca2-e5b0-4a0c-8f6d-572f05226f20/W8C4/Dir_lammps/cost_table.out Collected 99 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 27 Total log files (incl. subruns) = 99 Total wall time = 3:22:44 Total seconds = 12164 Total GPU hours = 3.38 ====================================