======================================================================================================= 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: -6.4713784600000004 6.7252540800000000 6.4063393699999995 -9.0599298700000013 -2.2417513299999996 -6.4063373599999993 -2.5885514100000000 -8.9670054799999992 6.4063454000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.320 11.320 11.320 88.877 91.124 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -4.9527737277127740E-002 -6.9338864624844981E-002 -1.9811086945241311E-002 5.1470769562438415E-002 -1.7156938546923423E-002 -6.8627638130224225E-002 5.2031783762921037E-002 -5.2031783637942343E-002 5.2031783325495629E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps ['W'] elements: ['W'] counts: [91] 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 = -22241.366300 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 9332.324970 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -6661.878605 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 1280.394705 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99625 ============================== Iteration 1 Current scale = 0.99625 Pressure = 20219.523530 New scale = 1.0062499999999999 ============================== Iteration 2 Current scale = 1.0062499999999999 Pressure = -50678.774800 Step reduced to 0.005 New scale = 1.00125 ============================== Iteration 3 Current scale = 1.00125 Pressure = -15696.885820 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 20219.521350 Step reduced to 0.0025 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 2175.924048 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 27192.816600 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -42040.716300 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -8647.864560 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 27192.794200 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 9031.656860 New scale = 1.00375 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 22592.199240 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -41325.577600 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -11382.240740 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 22591.997480 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 5135.394831 New scale = 1.00875 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/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 = 6598.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6637.4948835846499 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: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 82076.981600 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = 17566.307600 New scale = 1.02875 ============================== Iteration 3 Current scale = 1.02875 Pressure = -34899.204940 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 4 Current scale = 1.0237500000000002 Pressure = -7920.447440 New scale = 1.0187500000000003 ============================== Iteration 5 Current scale = 1.0187500000000003 Pressure = 17622.915400 Step reduced to 0.0025 New scale = 1.0212500000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9728.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9720.3209394005917 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 45652.065230 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = 643.609320 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14288.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14284.511790066346 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 32079.260700 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -18085.223253 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = 7626.178130 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 4 Current scale = 1.0287500000000003 Pressure = -3298.941731 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13776.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13760.188506304545 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = -21468.680246 Step reduced to 0.005 New scale = 1.0237500000000004 ============================== Iteration 2 Current scale = 1.0237500000000004 Pressure = 1528.390850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = -3408.335420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = -4471.123190 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 467.932280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -14144.218990 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 14472.264020 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = 3179.295014 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 10254.606900 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -33164.512610 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -13575.201230 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = 11452.868340 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = -1869.395409 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3580.90 K Uncertainty = 10267.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3580.9031413758421 10271.135496556524 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 7396.678450 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = -35105.304460 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 3 Current scale = 1.0362500000000006 Pressure = -15100.148194 New scale = 1.0312500000000007 ============================== Iteration 4 Current scale = 1.0312500000000007 Pressure = 7592.177420 Step reduced to 0.0025 New scale = 1.0337500000000006 ============================== Iteration 5 Current scale = 1.0337500000000006 Pressure = -3879.084350 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3579.78 K Uncertainty = 10787.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3579.7819168637184 10807.660555898665 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 6945.466136 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = -38495.388300 Step reduced to 0.005 New scale = 1.0387500000000007 ============================== Iteration 3 Current scale = 1.0387500000000007 Pressure = -13204.850120 New scale = 1.0337500000000008 ============================== Iteration 4 Current scale = 1.0337500000000008 Pressure = 6781.753923 Step reduced to 0.0025 New scale = 1.0362500000000008 ============================== Iteration 5 Current scale = 1.0362500000000008 Pressure = -2495.500080 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps ['W'] elements: ['W'] counts: [91] 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 /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3579.78 K Uncertainty = 10812.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3579.7819168637184 10824.174015829858 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = -2554.804390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = -3481.355082 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = -9731.442620 Step reduced to 0.005 New scale = 1.0312500000000009 ============================== Iteration 2 Current scale = 1.0312500000000009 Pressure = 10816.786680 Step reduced to 0.0025 New scale = 1.0337500000000008 ============================== Iteration 3 Current scale = 1.0337500000000008 Pressure = -1613.155651 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.87 K Uncertainty = 110.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3519.5957678706150 110.70227057003400 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 current fit 1 3519.5957678706150 110.70227057003400 possibilities: current fit 0 3519.5957678706150 110.70227057003400 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 -12.814102 0.126586 984.720267 16.427497 374.055738 0.00000101 up 1.010e-08 P-1 (2) 1500/1 -12.742039 0.193935 1508.636845 16.611237 -7300.094730 0.00000063 up 4.640e-09 Im-3m (229) 2000/1 -12.658955 0.256114 1992.328550 16.839169 -15989.759685 0.00000212 up 8.190e-09 Im-3m (229) 2800/1 -12.542724 0.352883 2745.103230 16.798690 32775.120050 -0.00000922 down 9.790e-08 P1 (1) 3200/1 -12.469264 0.412346 3207.674420 16.866701 45587.045100 -0.00002844 down 7.560e-10 P1 (1) 3200/2 -12.458478 0.406130 3159.320405 16.966595 30457.200550 -0.00001374 down 1.230e-07 P1 (1) 3200/3 -12.459347 0.409376 3184.566200 16.968713 30605.736400 -0.00001520 down 7.370e-08 P1 (1) 3200/4 -12.459083 0.406444 3161.763075 16.995557 28397.492650 -0.00001508 down 3.260e-08 P1 (1) 3600/1 -11.834217 0.456620 3552.081540 18.783704 -10712.922792 0.00001475 up 4.260e-05 P1 (1) 3600/2 -12.318121 0.468046 3640.967055 17.477802 -714.235244 -0.00004737 down 5.670e-09 P1 (1) 3600/3 -11.855399 0.458245 3564.724935 18.674187 -7967.818910 0.00002457 up 3.670e-05 P1 (1) 3600/4 -11.837258 0.454482 3535.447455 18.735279 -7378.282523 0.00001967 up 4.110e-05 P1 (1) 4000/1 -11.750326 0.521103 4053.703675 19.216574 -23385.810735 0.00001743 up 4.410e-05 P1 (1) 4000/2 -11.749748 0.510498 3971.204370 19.086646 -8574.710858 0.00001509 up 3.690e-05 P1 (1) 4000/3 -11.753758 0.512667 3988.078060 19.184843 -21359.294805 0.00001208 up 5.340e-05 P1 (1) 4000/4 -11.738450 0.512340 3985.529775 19.142188 -13130.871041 0.00002129 up 5.670e-05 P1 (1) 500/1 -12.885477 0.065418 508.895248 16.293071 -184.785318 -0.00000025 down 5.680e-10 Im-3m (229) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.61 K Uncertainty = 110.42 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 70 Total wall time = 36:36:35 Total seconds = 131795 Total GPU hours = 36.61 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3519.605200018402 STD_LMP = 110.42336530780057 SOLID (PBE present only): lammps_poteng_eV_per_atom = -12.43261604 PBE_energy_eV_per_atom = -12.51823793 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.85872051 PBE_energy_eV_per_atom = -11.98297237 DH_LMP_raw_PBE = 0.57389553 eV/atom DH_LMP_PBE = 0.50367776 eV/atom DH_PBE = 0.46504779 eV/atom Cp_solid_PBE = 1.77263791e-04 eV/atom/K Cp_liquid_PBE = 2.61597299e-04 eV/atom/K Cp_avg_PBE = 2.19430545e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.53526556 eV/atom MT_PBE = 3249.66624559 K