======================================================================================================= 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: -4.4641540000000006 6.3132679999999999 -7.7321419999999996 -8.9283099999999997 -6.3132679999999999 -2.0000000002795559E-006 -4.4641540000000006 6.3132679999999999 7.7321419999999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.935 10.935 10.935 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -3.7334419616116304E-002 -7.4668858546119654E-002 -3.7334438930003343E-002 5.2798867612310431E-002 -5.2798848956530010E-002 5.2798853955331806E-002 -6.4665134189206552E-002 0.0000000000000000 6.4665134189206552E-002 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps ['Ce', 'O'] elements: ['Ce', 'O'] counts: [32, 64] 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 = 1551.342238 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 40629.128000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 10832.580177 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -25509.395750 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -6939.462328 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 9145.294254 Step reduced to 0.0025 New scale = 1.0125000000000002 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 40538.703300 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 11581.503850 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -13262.646590 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = -5441.969880 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = 3843.118112 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 42289.034150 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 24914.532700 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = 2708.054360 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/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 = 6626.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6609.6806175283327 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 36490.109300 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = 24933.977050 New scale = 1.0625000000000004 ============================== Iteration 3 Current scale = 1.0625000000000004 Pressure = 17785.107200 New scale = 1.0725000000000005 ============================== Iteration 4 Current scale = 1.0725000000000005 Pressure = 11552.163700 New scale = 1.0825000000000005 ============================== Iteration 5 Current scale = 1.0825000000000005 Pressure = -1271.145210 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/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 = 10812.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10774.480757722031 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 30707.848000 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = 7367.230611 New scale = 1.0625000000000004 ============================== Iteration 3 Current scale = 1.0625000000000004 Pressure = 7571.452280 New scale = 1.0725000000000005 ============================== Iteration 4 Current scale = 1.0725000000000005 Pressure = -6779.607450 Step reduced to 0.005 New scale = 1.0675000000000006 ============================== Iteration 5 Current scale = 1.0675000000000006 Pressure = -2667.435081 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/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 = 10844.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10865.146384706362 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -33.694551 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 1915.245644 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = -4581.453360 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: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 44.268590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 2556.9886645847478 STD_LMP = 59.76286316195163 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.21009086 PBE_energy_eV_per_atom = -8.24075851 N_solid_PBE = 9 SEM_lammps_solid_PBE = 6.82163096e-03 eV/atom SEM_PBE_solid = 6.89967002e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.06481910 PBE_energy_eV_per_atom = -8.09114570 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 3.90248943e-03 eV/atom SEM_PBE_liquid = 5.63192693e-03 eV/atom DH_LMP_raw_PBE = 0.14527176 eV/atom DH_LMP_PBE = 0.11541154 eV/atom DH_PBE = 0.11975259 eV/atom STD_DH_LMP_PBE = 7.85901219e-03 eV/atom STD_DH_PBE = 8.90640485e-03 eV/atom COV_DH_PBE_LMP = 6.68607136e-05 (eV/atom)^2 Cp_solid_PBE = 3.11927827e-04 eV/atom/K Cp_liquid_PBE = 3.59927083e-04 eV/atom/K Cp_avg_PBE = 3.35927455e-04 eV/atom/K DeltaT_PBE = 88.89 K DH_raw_PBE = 0.14961281 eV/atom MT_PBE = 2653.16642234 K STD_PBE = 85.53394296 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 2556.9886645847478 STD_LMP = 59.76286316195163 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.21009086 R2SCAN_energy_eV_per_atom = -17.43381447 N_solid_R2SCAN = 9 SEM_lammps_solid_R2SCAN = 6.82163096e-03 eV/atom SEM_R2SCAN_solid = 7.50228473e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.06481910 R2SCAN_energy_eV_per_atom = -17.25919089 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 3.90248943e-03 eV/atom SEM_R2SCAN_liquid = 9.80199810e-03 eV/atom DH_LMP_raw_R2SCAN = 0.14527176 eV/atom DH_LMP_R2SCAN = 0.11541154 eV/atom DH_R2SCAN = 0.14476336 eV/atom STD_DH_LMP_R2SCAN = 7.85901219e-03 eV/atom STD_DH_R2SCAN = 1.23435588e-02 eV/atom COV_DH_R2SCAN_LMP = 8.24923149e-05 (eV/atom)^2 Cp_solid_R2SCAN = 3.11927827e-04 eV/atom/K Cp_liquid_R2SCAN = 3.59927083e-04 eV/atom/K Cp_avg_R2SCAN = 3.35927455e-04 eV/atom/K DeltaT_R2SCAN = 88.89 K DH_raw_R2SCAN = 0.17462358 eV/atom MT_R2SCAN = 3207.28992409 K STD_R2SCAN = 162.87197409 K === DFT corrections end === Pressure = 3941.382030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 4204.067099 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 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 | 3 | 1 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2413.52 K Uncertainty = 9191.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2413.5200172144005 9183.0558305628965 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 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: 1.0825000000000005 ============================== Iteration 1 Current scale = 1.0825000000000005 Pressure = -1104.323670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0825000000000005 ============================== Iteration 1 Current scale = 1.0825000000000005 Pressure = 5881.642310 New scale = 1.0925000000000005 ============================== Iteration 2 Current scale = 1.0925000000000005 Pressure = -11433.543675 Step reduced to 0.005 New scale = 1.0875000000000006 ============================== Iteration 3 Current scale = 1.0875000000000006 Pressure = -1207.641630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0875000000000006 ============================== Iteration 1 Current scale = 1.0875000000000006 Pressure = 1182.339480 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/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.out Collected 15 folders 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 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2502.42 K Uncertainty = 180.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.0959962531738 178.48942397730909 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2502.0959962531738 178.48942397730909 possibilities: current fit 0 2502.0959962531738 178.48942397730909 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: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 2946.821920 Converged! Now running full trajectory..Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 10037.969370 New scale = 1.0775000000000006 ============================== Iteration 2 Current scale = 1.0775000000000006 Pressure = -4483.027170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0775000000000006 ============================== Iteration 1 Current scale = 1.0775000000000006 Pressure = 5988.121600 New scale = 1.0875000000000006 ============================== Iteration 2 Current scale = 1.0875000000000006 Pressure = -15533.729507 Step reduced to 0.005 New scale = 1.0825000000000007 ============================== Iteration 3 Current scale = 1.0825000000000007 Pressure = -2829.541230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0825000000000007 ============================== Iteration 1 Current scale = 1.0825000000000007 Pressure = -4920.450773 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: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 598.917100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 2239.831047 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 1890.154300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = -3779.783320 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv Wte /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 7 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 | 7 | 1 | 8 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2604.01 K Uncertainty = 126.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2603.6437070479660 126.76290591138202 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2600 2 2 4 2800 0 4 4 current fit 1 2603.6437070479660 126.76290591138202 possibilities: current fit 1 2604.0214461088049 128.14278118105420 possibilities: 500.00000000000000 2 0 2 1 2604.1004292603780 127.46104399568941 1000.0000000000000 2 0 2 1 2603.1149424564119 126.37695921063363 1000.0000000000000 2 0 2 1 2603.2870082713425 126.75535321953096 1500.0000000000000 2 0 2 1 2602.6224660976518 124.85399661685729 1500.0000000000000 2 0 2 1 2602.3410380448918 123.61177902608902 2000.0000000000000 8 0 8 1 2594.0071255199609 100.46901773598124 2000.0000000000000 7 1 8 1 2548.5776323655386 7388.9182490419116 2400.0000000000000 14 2 16 1 2605.9771618296763 110.07018441214989 2400.0000000000000 12 4 16 1 2651.5425917974176 315.15973423669004 2600.0000000000000 4 4 8 1 2606.2051952902430 106.54304345877429 2600.0000000000000 3 5 8 1 2558.0182900325790 69.645475091562389 2800.0000000000000 0 8 8 1 2557.1237598411344 60.003079730240003 750.00000000000000 4 0 4 1 2603.6708179434727 126.94444750756281 1250.0000000000000 4 0 4 1 2602.3222287455174 123.52653816215850 1750.0000000000000 4 0 4 1 2597.6170937251504 110.87613771863032 2200.0000000000000 3 1 4 1 2545.9553736602693 5884.0613176252918 2500.0000000000000 2 2 4 1 2581.6065140954624 115.88310489568708 2700.0000000000000 1 3 4 1 2582.9360930299786 76.586186460474664 === 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 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 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0875000000000006 ============================== Iteration 1 Current scale = 1.0875000000000006 Pressure = -821.788360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0875000000000006 ============================== Iteration 1 Current scale = 1.0875000000000006 Pressure = 5672.404500 New scale = 1.0975000000000006 ============================== Iteration 2 Current scale = 1.0975000000000006 Pressure = -3753.219010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0975000000000006 ============================== Iteration 1 Current scale = 1.0975000000000006 Pressure = -10089.436031 Step reduced to 0.005 New scale = 1.0925000000000007 ============================== Iteration 2 Current scale = 1.0925000000000007 Pressure = -11458.089369 New scale = 1.0875000000000008 ============================== Iteration 3 Current scale = 1.0875000000000008 Pressure = -7962.249850 New scale = 1.082500000000001 ============================== Iteration 4 Current scale = 1.082500000000001 Pressure = 6299.038880 Step reduced to 0.0025 New scale = 1.0850000000000009 ============================== Iteration 5 Current scale = 1.0850000000000009 Pressure = 4037.306950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0850000000000009 ============================== Iteration 1 Current scale = 1.0850000000000009 Pressure = 6444.507110 New scale = 1.0950000000000009 ============================== Iteration 2 Current scale = 1.0950000000000009 Pressure = -7267.651611 Step reduced to 0.005 New scale = 1.090000000000001 ============================== Iteration 3 Current scale = 1.090000000000001 Pressure = -5915.537810 New scale = 1.085000000000001 ============================== Iteration 4 Current scale = 1.085000000000001 Pressure = -7920.879226 New scale = 1.0800000000000012 ============================== Iteration 5 Current scale = 1.0800000000000012 Pressure = 1316.627130 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 11 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 | 7 | 1 | 8 2600 | 2 | 2 | 4 2800 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2557.00 K Uncertainty = 59.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2557.3672461217834 59.482996032258235 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2600 2 2 4 2800 0 8 8 current fit 1 2557.3672461217834 59.482996032258235 possibilities: current fit 1 2557.1443661837984 59.898513098792542 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 -8.595976 0.128859 1002.119610 14.279528 -3607.710653 0.00000038 up 4.660e-08 1500/1 -8.510595 0.192814 1499.483875 14.647157 5209.112995 -0.00000379 down 1.880e-08 P1 (1) 2000/1 -8.392290 0.256880 1997.713610 15.321186 3144.439508 -0.00000850 down 2.130e-07 P1 (1) 2000/2 -8.406436 0.257771 2004.640360 15.232662 4009.558035 -0.00000728 down 1.330e-07 P1 (1) 2000/3 -8.398850 0.259704 2019.678095 15.264441 2309.299988 -0.00000711 down 3.370e-07 P1 (1) 2000/4 -8.399860 0.255193 1984.592275 15.280957 3581.365151 -0.00000608 down 5.260e-08 P1 (1) 2400/1 -8.127890 0.302166 2349.900425 17.381106 3100.207973 0.00000320 up 1.870e-05 P1 (1) 2400/2 -8.227946 0.309818 2409.405820 16.323416 1343.573510 -0.00000469 down 2.460e-07 P1 (1) 2400/3 -8.221622 0.309868 2409.797270 16.549382 -8388.975459 -0.00000796 down 4.760e-07 P1 (1) 2400/4 -8.218197 0.307476 2391.193535 16.467738 -5113.885199 -0.00000499 down 4.860e-07 P1 (1) 2400/5 -8.211875 0.307875 2394.296330 16.572230 -9077.866945 -0.00000578 down 1.220e-06 P1 (1) 2400/6 -8.200760 0.314467 2445.556005 16.916509 -16116.212181 -0.00000747 down 6.120e-08 P1 (1) 2400/7 -8.233497 0.311148 2419.746730 16.393519 -5619.214605 -0.00000672 down 2.890e-07 P1 (1) 2400/8 -8.216692 0.311930 2425.828355 16.589712 -4890.610936 -0.00000533 down 1.160e-06 P1 (1) 2600/1 -8.155270 0.331111 2574.997450 16.910782 -4275.048249 -0.00000121 down 2.930e-07 P1 (1) 2600/2 -8.129534 0.331024 2574.322735 17.138009 -4571.659397 -0.00000292 down 5.750e-07 P1 (1) 2600/3 -8.034379 0.330677 2571.624205 18.930002 7126.975825 0.00000302 up 5.880e-05 P1 (1) 2600/4 -8.041920 0.331333 2576.720560 18.780533 7422.206507 0.00000307 up 6.930e-05 P1 (1) 2800/1 -8.000001 0.360848 2806.256795 18.919321 9319.836032 0.00000219 up 3.880e-05 P1 (1) 2800/2 -8.005268 0.358649 2789.158990 18.788557 16698.049155 0.00000387 up 4.910e-05 P1 (1) 2800/3 -7.990308 0.357968 2783.857865 19.211417 10552.879575 0.00000353 up 2.910e-05 P1 (1) 2800/4 -7.995738 0.360983 2807.305105 18.911969 13948.875715 0.00000644 up 3.830e-05 P1 (1) 2800/5 -7.982441 0.353097 2745.976935 19.123871 9783.476026 0.00000291 up 6.000e-05 P1 (1) 2800/6 -7.978527 0.351460 2733.249860 19.185493 9487.840335 0.00000569 up 4.880e-05 P1 (1) 2800/7 -7.982333 0.352749 2743.274980 19.287629 7996.816943 0.00000668 up 3.800e-05 P1 (1) 2800/8 -7.993891 0.358195 2785.625070 19.039769 12882.155184 0.00000528 up 1.050e-04 P1 (1) 500/1 -8.669616 0.063985 497.604591 13.898888 453.901915 0.00000015 up 9.170e-09 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 11 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 | 7 | 1 | 8 2600 | 2 | 2 | 4 2800 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2556.99 K Uncertainty = 59.76 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7837587b-c533-4e46-ad5a-7f34ebb68929/CeO2/Dir_lammps/cost_table.out Collected 86 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 27 Total log files (incl. subruns) = 86 Total wall time = 3:16:32 Total seconds = 11792 Total GPU hours = 3.28 ====================================