======================================================================================================= 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 -10.900557920000001 -11.013524030000001 2.2250666200000002 0.0000000000000000 1.5733571299999998 11.125333100000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.901 11.236 11.236 86.628 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 0.0000000000000000 -8.8275313034994279E-002 1.7655062606998860E-002 0.0000000000000000 1.2483994134664621E-002 8.7388150325735589E-002 -9.1738423605385505E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps ['Ir'] elements: ['Ir'] counts: [96] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -31125.925100 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 3468.020058 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 28321.020500 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -48954.291600 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 3 Current scale = 0.9999999999999999 Pressure = -10840.294060 New scale = 0.9949999999999999 ============================== Iteration 4 Current scale = 0.9949999999999999 Pressure = 28321.024800 Step reduced to 0.0025 New scale = 0.9974999999999998 ============================== Iteration 5 Current scale = 0.9974999999999998 Pressure = 8443.980809 New scale = 0.9999999999999998 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999998 ============================== Iteration 1 Current scale = 0.9999999999999998 Pressure = 23199.861200 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -52091.097800 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = -15996.855418 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = 23199.910800 Step reduced to 0.0025 New scale = 1.0025 ============================== Iteration 5 Current scale = 1.0025 Pressure = 3784.288335 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 58708.159200 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -14032.669680 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 21383.198020 Step reduced to 0.0025 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = 3526.574800 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/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 = 6619.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.3254028344800 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 138756.794000 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 74954.709300 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 19098.136450 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = -33694.259250 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 5 Current scale = 1.0350000000000001 Pressure = -12701.059690 New scale = 1.0300000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/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 = 10813.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10809.786675208257 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 95283.346300 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 26238.914300 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -28765.075900 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = 600.018610 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/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 = 10846.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10868.631245722852 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: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 10538.413203 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -32432.448200 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = -16194.764009 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = 10567.897709 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 5 Current scale = 1.0125000000000002 Pressure = -3023.194570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 13295.581640 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -34713.689000 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = -6857.055200 New scale = 1.0125000000000004 ============================== Iteration 4 Current scale = 1.0125000000000004 Pressure = 13399.283287 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 5 Current scale = 1.0150000000000003 Pressure = 2536.666216 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 6672.364019 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -51160.921500 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = -26080.410990 New scale = 1.0150000000000006 ============================== Iteration 4 Current scale = 1.0150000000000006 Pressure = 6431.071921 Step reduced to 0.0025 New scale = 1.0175000000000005 ============================== Iteration 5 Current scale = 1.0175000000000005 Pressure = -10452.209322 Step reduced to 0.00125 New scale = 1.0162500000000005 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 = 4255.121183 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2381.5629608491145 STD_LMP = 62.77049751735071 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.49686875 PBE_energy_eV_per_atom = -8.55500862 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.21612247e-02 eV/atom SEM_PBE_solid = 2.09962944e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.20734180 PBE_energy_eV_per_atom = -8.27386962 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 4.70381140e-02 eV/atom SEM_PBE_liquid = 4.55102038e-02 eV/atom DH_LMP_raw_PBE = 0.28952695 eV/atom DH_LMP_PBE = 0.28952695 eV/atom DH_PBE = 0.28113900 eV/atom STD_DH_LMP_PBE = 5.19971542e-02 eV/atom STD_DH_PBE = 5.01200861e-02 eV/atom COV_DH_PBE_LMP = 2.60508098e-03 (eV/atom)^2 DH_raw_PBE = 0.28113900 eV/atom MT_PBE = 2312.56614310 K STD_PBE = 62.11748736 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2381.5629608491145 STD_LMP = 62.77049751735071 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.49686875 R2SCAN_energy_eV_per_atom = -52.04121353 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.21612247e-02 eV/atom SEM_R2SCAN_solid = 2.43676207e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.20734180 R2SCAN_energy_eV_per_atom = -51.75192974 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 4.70381140e-02 eV/atom SEM_R2SCAN_liquid = 4.61553679e-02 eV/atom DH_LMP_raw_R2SCAN = 0.28952695 eV/atom DH_LMP_R2SCAN = 0.28952695 eV/atom DH_R2SCAN = 0.28928379 eV/atom STD_DH_LMP_R2SCAN = 5.19971542e-02 eV/atom STD_DH_R2SCAN = 5.21929011e-02 eV/atom COV_DH_R2SCAN_LMP = 2.70397585e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.28928379 eV/atom MT_R2SCAN = 2379.56279668 K STD_R2SCAN = 72.64199934 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -3222.595435 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -5642.567620 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 22737.211120 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 7158.874050 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -7528.888090 Step reduced to 0.00125 New scale = 1.0237500000000002 ============================== Iteration 5 Current scale = 1.0237500000000002 Pressure = 2047.812490 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/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 = 9740.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2405.0110374152005 9723.6846787530012 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 19269.510720 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -29500.179070 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -9255.530020 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 20166.201550 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = 3839.710830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -7866.513750 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 17384.672390 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 9162.711060 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -3569.816144 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -4453.120450 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/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2412.41 K Uncertainty = 152.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2412.0839977810915 152.49356720942427 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2412.0839977810915 152.49356720942427 possibilities: current fit 0 2412.0839977810915 152.49356720942427 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.023750000000000Pressure = 15580.125030 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = -35547.344396 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = -10570.133270 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = 15608.465620 Step reduced to 0.0025 New scale = 1.0262500000000003 ============================== Iteration 5 Current scale = 1.0262500000000003 Pressure = 4168.967890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 4008.276920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 8345.890370 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = -33500.480050 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = -11882.016125 New scale = 1.0262500000000006 ============================== Iteration 4 Current scale = 1.0262500000000006 Pressure = 7908.289100 Step reduced to 0.0025 New scale = 1.0287500000000005 ============================== Iteration 5 Current scale = 1.0287500000000005 Pressure = -4121.103905 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = -4432.189080 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = -2355.031070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 4295.831968 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 10522.308770 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = -42193.676800 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = -12051.443517 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = 13584.335600 Step reduced to 0.0025 New scale = 1.0262500000000003 ============================== Iteration 5 Current scale = 1.0262500000000003 Pressure = -1313.576952 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 690.128320 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 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 | 4 | 4 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2381.86 K Uncertainty = 61.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2381.6773666756972 62.497825638290578 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 4 4 8 2600 0 4 4 2800 0 4 4 current fit 1 2381.6773666756972 62.497825638290578 possibilities: current fit 0 2381.6773666756972 62.497825638290578 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 -8.743186 0.129117 1004.120500 14.812928 6954.376630 -0.00000035 down 2.080e-08 Fm-3m (225) 1500/1 -8.667139 0.192654 1498.239625 15.062731 -4634.372936 0.00000051 up 1.290e-09 Pm (6) 2000/1 -8.582609 0.256129 1991.872900 15.292528 -6524.554459 0.00000199 up 2.440e-08 P1 (1) 2000/2 -8.579777 0.256440 1994.289540 15.332198 -12480.611870 0.00000251 up 9.970e-08 Fm-3m (225) 2000/3 -8.577122 0.253060 1968.008495 15.335745 -12656.319070 0.00000428 up 6.350e-08 P1 (1) 2000/4 -8.577515 0.253298 1969.855165 15.342404 -14681.825600 0.00000335 up 1.190e-07 P1 (1) 2400/1 -8.311159 0.311924 2425.782095 16.103205 -4899.076281 -0.00000680 down 7.700e-06 P1 (1) 2400/2 -8.268772 0.307085 2388.150815 16.247417 1256.852726 -0.00000028 down 6.000e-06 P1 (1) 2400/3 -8.417416 0.321179 2497.757045 16.004184 -58495.438850 -0.00002841 down 1.490e-06 P1 (1) 2400/4 -8.463006 0.307352 2390.230005 15.439150 30697.337150 -0.00001704 down 1.420e-07 P1 (1) 2400/5 -8.508473 0.310418 2414.068235 15.339745 25288.641293 -0.00004283 down 8.670e-08 P1 (1) 2400/6 -8.174664 0.302857 2355.271600 16.505715 17291.824160 0.00001996 up 1.440e-05 P1 (1) 2400/7 -8.136365 0.305767 2377.899165 16.813158 -10368.343270 0.00001780 up 3.180e-05 P1 (1) 2400/8 -8.485514 0.316770 2463.466210 15.555184 -6492.891884 -0.00004161 down 4.400e-07 P1 (1) 2600/1 -8.073231 0.329326 2561.119245 17.113648 -11838.854541 0.00002078 up 4.100e-05 P1 (1) 2600/2 -8.104590 0.331539 2578.323815 16.911443 -544.259264 0.00002005 up 4.150e-05 P1 (1) 2600/3 -8.082970 0.332400 2585.023505 17.078178 -16265.519360 0.00002088 up 3.740e-05 P1 (1) 2600/4 -8.066930 0.330626 2571.225065 17.111175 -4246.623619 0.00002211 up 4.730e-05 P1 (1) 2800/1 -8.025003 0.360226 2801.418530 17.385174 -21836.152765 0.00001593 up 7.000e-05 P1 (1) 2800/2 -8.004108 0.365471 2842.207050 17.547378 -27665.642170 0.00001236 up 6.280e-05 P1 (1) 2800/3 -8.019570 0.360643 2804.661945 17.447016 -24826.312280 0.00001436 up 5.680e-05 P1 (1) 2800/4 -8.023393 0.358206 2785.713645 17.412908 -22791.415425 0.00001219 up 4.790e-05 P1 (1) 500/1 -8.801881 0.063279 492.108570 14.695641 -465.448277 0.00000031 up 2.830e-09 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 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 | 4 | 4 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2381.56 K Uncertainty = 62.77 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/5149ae87-d367-4178-abb4-e9edd14f9777/Ir/Dir_lammps/cost_table.out Collected 100 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 100 Total wall time = 2:52:23 Total seconds = 10343 Total GPU hours = 2.87 ====================================