======================================================================================================= 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: -1.2275321000000048 -1.6069704799999998 13.862540450000001 10.533641369999998 -11.248793360000001 1.3411700000000000E-003 10.288134950000000 9.6418228799999994 2.7738492600000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.009 15.411 14.370 90.022 87.059 88.629 In UNIT-cell, number of atoms: 4 1 3 total: 8 Inverse Matrix is: -1.0077682294257536E-002 4.4590373544929361E-002 5.0342488753374673E-002 -9.4286207121335244E-003 -4.7143103560667636E-002 4.7143103560667622E-002 7.0151485569781125E-002 -1.5164219686864086E-003 9.9227552981627099E-003 In SUPER-cell, number of atoms: 132 33 99 total: 264 POSCAR_STRCT atoms = 264 Accepted radius = 14 with 264 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps ['Hf', 'C', 'N'] elements: ['Hf', 'C', 'N'] counts: [132, 33, 99] solid atom IDs: 1:264 liquid atom IDs: 265:528 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 = -5746.654230 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 25253.743100 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 9502.220030 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5746.678210 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 1789.272891 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 27574.612000 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -35189.015500 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -4905.012980 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 24811.702500 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -35580.536100 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -6290.535760 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 24718.906300 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 9617.891030 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 47222.055700 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -8420.197410 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = 19303.541530 Step reduced to 0.0025 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = 1221.084420 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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 = 6615.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6634.6319233832101 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: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 145207.495000 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = 99573.640200 New scale = 1.0362500000000001 ============================== Iteration 3 Current scale = 1.0362500000000001 Pressure = 45147.997500 New scale = 1.0462500000000001 ============================== Iteration 4 Current scale = 1.0462500000000001 Pressure = 7863.007580 New scale = 1.0562500000000001 ============================== Iteration 5 Current scale = 1.0562500000000001 Pressure = -4454.522070 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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 = 9743.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9722.6932792784955 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: 1.0562500000000001 ============================== Iteration 1 Current scale = 1.0562500000000001 Pressure = 32623.635400 New scale = 1.0662500000000001 ============================== Iteration 2 Current scale = 1.0662500000000001 Pressure = 1346.781210 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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 = 14316.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14246.547017812120 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: 1.0562500000000001 ============================== Iteration 1 Current scale = 1.0562500000000001 Pressure = 16020.559959 New scale = 1.0662500000000001 ============================== Iteration 2 Current scale = 1.0662500000000001 Pressure = -19912.069930 Step reduced to 0.005 New scale = 1.0612500000000002 ============================== Iteration 3 Current scale = 1.0612500000000002 Pressure = -6082.057710 New scale = 1.0562500000000004 ============================== Iteration 4 Current scale = 1.0562500000000004 Pressure = 7530.443580 Step reduced to 0.0025 New scale = 1.0587500000000003 ============================== Iteration 5 Current scale = 1.0587500000000003 Pressure = -3665.555880 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 3519.1561155836866 STD_LMP = 111.8171957221334 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 3519.1561155836866 STD_LMP = 111.8171957221334 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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 = 13813.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13782.430462011285 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: 1.0587500000000003 ============================== Iteration 1 Current scale = 1.0587500000000003 Pressure = -8042.998300 Step reduced to 0.005 New scale = 1.0537500000000004 ============================== Iteration 2 Current scale = 1.0537500000000004 Pressure = 6554.276860 Step reduced to 0.0025 New scale = 1.0562500000000004 ============================== Iteration 3 Current scale = 1.0562500000000004 Pressure = 9218.153249 New scale = 1.0587500000000003 ============================== Iteration 4 Current scale = 1.0587500000000003 Pressure = 6896.609950 New scale = 1.0612500000000002 ============================== Iteration 5 Current scale = 1.0612500000000002 Pressure = -8428.251980 Step reduced to 0.00125 New scale = 1.0600000000000003 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 1744.265220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -7101.668740 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 6807.190123 Step reduced to 0.0025 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -3294.680990 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: 1.0662500000000001 ============================== Iteration 1 Current scale = 1.0662500000000001 Pressure = -6721.423920 Step reduced to 0.005 New scale = 1.0612500000000002 ============================== Iteration 2 Current scale = 1.0612500000000002 Pressure = 13060.368594 Step reduced to 0.0025 New scale = 1.0637500000000002 ============================== Iteration 3 Current scale = 1.0637500000000002 Pressure = 806.778360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0637500000000002 ============================== Iteration 1 Current scale = 1.0637500000000002 Pressure = 3744.781150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0637500000000002 ============================== Iteration 1 Current scale = 1.0637500000000002 Pressure = 11622.897890 New scale = 1.0737500000000002 ============================== Iteration 2 Current scale = 1.0737500000000002 Pressure = -9980.172700 Step reduced to 0.005 New scale = 1.0687500000000003 ============================== Iteration 3 Current scale = 1.0687500000000003 Pressure = -11358.436340 New scale = 1.0637500000000004 ============================== Iteration 4 Current scale = 1.0637500000000004 Pressure = 8818.269430 Step reduced to 0.0025 New scale = 1.0662500000000004 ============================== Iteration 5 Current scale = 1.0662500000000004 Pressure = -4345.169770 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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 = 10242.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3580.9031413758421 10248.968987893953 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: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = 21964.275388 New scale = 1.0762500000000004 ============================== Iteration 2 Current scale = 1.0762500000000004 Pressure = -5531.800760 Step reduced to 0.005 New scale = 1.0712500000000005 ============================== Iteration 3 Current scale = 1.0712500000000005 Pressure = 3807.021730 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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 = 10818.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3579.7819168637184 10878.648762893507 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: 1.0712500000000005 ============================== Iteration 1 Current scale = 1.0712500000000005 Pressure = 13873.218810 New scale = 1.0812500000000005 ============================== Iteration 2 Current scale = 1.0812500000000005 Pressure = -17875.700250 Step reduced to 0.005 New scale = 1.0762500000000006 ============================== Iteration 3 Current scale = 1.0762500000000006 Pressure = -6681.876982 New scale = 1.0712500000000007 ============================== Iteration 4 Current scale = 1.0712500000000007 Pressure = -5341.763749 New scale = 1.0662500000000008 ============================== Iteration 5 Current scale = 1.0662500000000008 Pressure = 15780.618600 Step reduced to 0.0025 New scale = 1.0687500000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0687500000000008 ============================== Iteration 1 Current scale = 1.0687500000000008 Pressure = 3499.657310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0687500000000008 ============================== Iteration 1 Current scale = 1.0687500000000008 Pressure = 9289.182500 New scale = 1.0787500000000008 ============================== Iteration 2 Current scale = 1.0787500000000008 Pressure = -12515.385780 Step reduced to 0.005 New scale = 1.0737500000000009 ============================== Iteration 3 Current scale = 1.0737500000000009 Pressure = 1614.166500 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/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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 = 3519.97 K Uncertainty = 110.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3520.0373763765347 110.18227372612169 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 3520.0373763765347 110.18227372612169 possibilities: current fit 0 3520.0373763765347 110.18227372612169 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 -10.723845 0.129154 1001.077451 12.240937 -1921.846011 0.00000008 up 6.610e-09 R-3m (166) 1500/1 -10.657878 0.193393 1498.993495 12.409745 -4198.875407 0.00000079 up 3.930e-09 C2/m (12) 2000/1 -10.540124 0.255449 1979.987025 12.582956 9310.184845 -0.00000100 down 3.040e-09 P1 (1) 2800/1 -10.402234 0.365781 2835.175690 12.928212 11298.517348 -0.00003767 down 3.960e-07 P1 (1) 3200/1 -10.235225 0.417886 3239.042265 13.678400 -34650.036100 -0.00003527 down 8.340e-07 P1 (1) 3200/2 -10.308890 0.418829 3246.347810 13.442468 -27807.455375 -0.00004767 down 1.460e-06 P1 (1) 3200/3 -10.287747 0.421522 3267.226125 13.464283 -25000.546850 -0.00004291 down 1.450e-07 P1 (1) 3200/4 -10.325498 0.418878 3246.726875 13.376120 -26497.084170 -0.00004561 down 4.840e-07 P1 (1) 3600/1 -9.987798 0.473842 3672.759680 14.616516 -25578.965950 -0.00001255 down 4.180e-06 P1 (1) 3600/2 -10.031838 0.471674 3655.956805 14.489713 -34195.011750 -0.00002025 down 5.950e-06 P1 (1) 3600/3 -10.061150 0.473917 3673.336030 14.384578 -43453.299000 -0.00002523 down 3.380e-06 P1 (1) 3600/4 -10.125724 0.468450 3630.960615 14.031811 -24600.222500 -0.00003029 down 2.410e-07 P1 (1) 4000/1 -9.770258 0.514781 3990.077130 15.238626 2478.539685 0.00000461 up 1.680e-05 P1 (1) 4000/2 -9.802254 0.513933 3983.506365 15.140877 1973.320015 0.00000328 up 1.260e-05 P1 (1) 4000/3 -9.800064 0.515829 3998.199605 15.195960 -2824.883026 0.00000217 up 1.270e-05 P1 (1) 4000/4 -9.740672 0.511872 3967.527430 15.400996 10699.085320 0.00000631 up 1.820e-05 P1 (1) 500/1 -10.787285 0.064720 501.642593 12.075016 35.249371 -0.00000013 down 2.420e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/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 = 3519.16 K Uncertainty = 111.82 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c29edc23-8e55-475b-8d26-be6762ff99aa/Hf4CN3/Dir_lammps/cost_table.out Collected 76 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 76 Total wall time = 3:43:38 Total seconds = 13418 Total GPU hours = 3.73 ====================================