======================================================================================================= 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: 7.4865700000000004 -6.0877770000000000 9.6669040000000006 7.4865700000000004 12.473348000000000 0.0000000000000000 -7.4865700000000004 6.3855709999999997 9.6669040000000006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.659 14.548 13.794 83.246 90.448 95.744 In UNIT-cell, number of atoms: 4 8 16 total: 28 Inverse Matrix is: 4.4524172395814555E-002 4.4524172395814555E-002 -4.4524172395814555E-002 -2.6723645755200080E-002 5.3447291510400161E-002 2.6723645755200080E-002 5.2134485941105035E-002 -8.2323579131685239E-004 5.1311250149788185E-002 In SUPER-cell, number of atoms: 24 48 96 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 14 with 168 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps ['Ca', 'C', 'O'] elements: ['Ca', 'C', 'O'] counts: [24, 48, 96] solid atom IDs: 1:168 liquid atom IDs: 169:336 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 = 5345.560894 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -4669.899309 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3170.913911 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 14626.479880 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 7497.891340 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 2769.193900 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 9963.909860 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 4663.387252 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8290.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8263.2850202637183 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -2172.513759 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8231.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8269.4134177585438 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 1881.645491 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 991.811368799838 STD_LMP = 52.72718098284197 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.37763988 PBE_energy_eV_per_atom = -7.38185393 N_solid_PBE = 6 SEM_lammps_solid_PBE = 4.39551693e-03 eV/atom SEM_PBE_solid = 4.53026145e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.33930228 PBE_energy_eV_per_atom = -7.34330096 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 4.33219576e-03 eV/atom SEM_PBE_liquid = 4.09994485e-03 eV/atom DH_LMP_raw_PBE = 0.03833760 eV/atom DH_LMP_PBE = 0.00737516 eV/atom DH_PBE = 0.00759053 eV/atom STD_DH_LMP_PBE = 6.17158725e-03 eV/atom STD_DH_PBE = 6.11005864e-03 eV/atom COV_DH_PBE_LMP = 3.71093057e-05 (eV/atom)^2 Cp_solid_PBE = 2.45076190e-04 eV/atom/K Cp_liquid_PBE = 2.50322917e-04 eV/atom/K Cp_avg_PBE = 2.47699554e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.03855297 eV/atom MT_PBE = 1020.77459983 K STD_PBE = 162.22566763 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 991.811368799838 STD_LMP = 52.72718098284197 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.37763988 R2SCAN_energy_eV_per_atom = -8.95712154 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 4.39551693e-03 eV/atom SEM_R2SCAN_solid = 5.15874357e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.33930228 R2SCAN_energy_eV_per_atom = -8.91555973 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 4.33219576e-03 eV/atom SEM_R2SCAN_liquid = 4.37672595e-03 eV/atom DH_LMP_raw_R2SCAN = 0.03833760 eV/atom DH_LMP_R2SCAN = 0.00737516 eV/atom DH_R2SCAN = 0.01059936 eV/atom STD_DH_LMP_R2SCAN = 6.17158725e-03 eV/atom STD_DH_R2SCAN = 6.76523209e-03 eV/atom COV_DH_R2SCAN_LMP = 4.06710994e-05 (eV/atom)^2 Cp_solid_R2SCAN = 2.45076190e-04 eV/atom/K Cp_liquid_R2SCAN = 2.50322917e-04 eV/atom/K Cp_avg_R2SCAN = 2.47699554e-04 eV/atom/K DeltaT_R2SCAN = 125.00 K DH_raw_R2SCAN = 0.04156181 eV/atom MT_R2SCAN = 1425.40313013 K STD_R2SCAN = 376.86877345 K === DFT corrections end === Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 896.41 K Uncertainty = 7547.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7566.1337574121026 500 1 0 1 750 1 0 1 875 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -294.599858 Converged! Now running full trajectoryCompleted! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 4847.250250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 1445.014090 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 6744.663530 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -545.987652 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -4077.520419 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -2213.152870 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 3 | 1 | 4 1000 | 3 | 1 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1071.12 K Uncertainty = 7243.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1071.1202605000001 7241.4639364628611 500 1 0 1 750 1 0 1 875 3 1 4 1000 3 1 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temre folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 456.523530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -1385.251263 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -2227.402190 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4507.652499 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 3 | 1 | 4 1000 | 3 | 1 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1034.91 K Uncertainty = 3188.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1034.9063544319999 3201.0213059078928 500 1 0 1 750 4 0 4 875 3 1 4 1000 3 1 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 5709.729300 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -6499.360300 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -784.543492 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 3 | 1 | 4 1000 | 3 | 1 | 4 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1015.32 K Uncertainty = 2302.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1015.3229104160000 2293.7737261210214 500 1 0 1 750 4 0 4 875 3 1 4 1000 3 1 4 1125 0 1 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -1425.695930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2807.223111 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2150.554149 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 3 | 1 | 4 1000 | 3 | 1 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1009.46 K Uncertainty = 76.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1009.2306880791417 76.843153569144633 500 1 0 1 750 4 0 4 875 3 1 4 1000 3 1 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 1009.2306880791417 76.843153569144633 possibilities: current fit 1 1009.8638875797510 77.009416242417444 possibilities: 500.00000000000000 2 0 2 1 1009.2469933294495 75.231619109016833 750.00000000000000 8 0 8 1 1010.0408525196619 64.201673160207434 750.00000000000000 7 1 8 1 165459746416 239.28431240696682 875.00000000000000 6 2 8 1 1008.4608779884705 83.549444356316130 875.00000000000000 7 1 8 1 1020.9884439982757 60.284534512952462 1000.0000000000000 6 2 8 1 1043.4580834447672 86.082569696150529 1000.0000000000000 3 5 8 1 951.44385903658167 47.674139785460433 1125.0000000000000 0 8 8 1 979.43436527108486 46.459332723658846 1125.0000000000000 3 5 8 1 1056.9210441750001 1476.3061356828898 1250.0000000000000 0 2 2 1 1000.4486073279578 63.029606870157401 1250.0000000000000 0 2 2 1 1000.2856172492266 62.869805088300531 1500.0000000000000 0 2 2 1 1003.3979343633393 66.263195398894496 1500.0000000000000 0 2 2 1 1003.4717743807245 66.041591048669687 2000.0000000000000 0 2 2 1 1005.4211482147770 68.761168472838293 625.00000000000000 4 0 4 1 1008.3593071202862 69.724954679426588 812.50000000000000 3 1 4 1 1012.4768894945917 113.23556810725407 937.50000000000000 3 1 4 1 1018.5880910923971 73.678423394001300 1062.5000000000000 1 3 4 1 993.49012026656737 55.288753842327395 1187.5000000000000 0 4 4 1 985.57642652489380 48.714611268256604 1375.0000000000000 0 4 4 1 994.06008537458126 53.427856916707789 1750.0000000000000 0 4 4 1 999.27556662036648 58.498316772306524 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 2 MD duplicate(s) at 1250.0000000000000 K 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 2 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 10214.618310 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -199.810830 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 3 | 1 | 4 1000 | 3 | 1 | 4 1125 | 0 | 4 | 4 1250 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1000.23 K Uncertainty = 63.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1000.1030864932529 63.121364687484373 500 1 0 1 750 4 0 4 875 3 1 4 1000 3 1 4 1125 0 4 4 1250 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 1000.1030864932529 63.121364687484373 possibilities: current fit 1 1000.4634206831416 62.982879076856847 possibilities: 500.00000000000000 2 0 2 1 1000.1255246757530 62.584944340989175 750.00000000000000 8 0 8 1 1003.2386929090196 55.686522581061219 750.00000000000000 7 1 8 1 997.29316405771613 109.44711766167808 875.00000000000000 6 2 8 1 995.73257789988577 64.325278577672634 875.00000000000000 7 1 8 1 1014.6002049951662 51.863007489557020 1000.0000000000000 6 2 8 1 1029.3300729906052 62.170407345543467 1000.0000000000000 3 5 8 1 950.21082672857165 45.400777871542132 1125.0000000000000 0 8 8 1 978.60922060658390 45.171523474282544 1125.0000000000000 3 5 8 1 1116.3474827995869 203.88323144186350 1250.0000000000000 0 4 4 1 991.86091940088647 52.912779547225981 1250.0000000000000 0 4 4 1 991.81652714444692 52.786033864077694 1500.0000000000000 0 2 2 1 997.56605889770856 58.534239357330527 1500.0000000000000 0 2 2 1 997.45773275183558 58.655780490080396 2000.0000000000000 0 2 2 1 998.45144545018138 60.473570924940155 625.00000000000000 4 0 4 1 1000.5946622871890 59.781238763345257 812.50000000000000 3 1 4 1 990.85480846679513 79.253251703823764 937.50000000000000 3 1 4 1 1008.5085125553265 58.655824211846024 1062.5000000000000 1 3 4 1 990.19559610176714 51.294937890670006 1187.5000000000000 0 4 4 1 984.18944598419716 47.102059409095226 1375.0000000000000 0 4 4 1 991.48390476937232 51.168120885543502 1750.0000000000000 0 4 4 1 995.65660838414715 55.072097291816021 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3290.536370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -923.971330 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/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 | 1 750 | 4 | 0 | 4 875 | 3 | 1 | 4 1000 | 3 | 1 | 4 1125 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 991.78 K Uncertainty = 52.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 991.60597097071741 52.800545413208013 500 1 0 1 750 4 0 4 875 3 1 4 1000 3 1 4 1125 0 4 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 991.60597097071741 52.800545413208013 possibilities: current fit 1 991.90542176976521 52.948734541967873 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 -7.369060 0.129746 1006.756289 17.279316 -282.062248 -0.00000214 down 1.220e-05 P1 (1) 1000/2 -7.369642 0.128045 993.558051 17.454437 1000.917044 -0.00000153 down 1.870e-06 P1 (1) 1000/3 -7.341840 0.129668 1006.148556 17.885472 -255.136895 -0.00000213 down 2.860e-06 P1 (1) 1000/4 -7.370303 0.130111 1009.589638 17.182123 3208.646690 -0.00000215 down 1.190e-06 P1 (1) 1125/1 -7.327376 0.143118 1110.512095 17.853787 -1531.137791 0.00000019 up 3.990e-06 P1 (1) 1125/2 -7.322120 0.144969 1124.878050 18.060804 1793.680123 -0.00000149 down 9.000e-06 P1 (1) 1125/3 -7.324203 0.144725 1122.983385 17.931851 2373.054251 -0.00000067 down 1.450e-05 P1 (1) 1125/4 -7.302859 0.145408 1128.285280 18.229187 473.062702 -0.00000145 down 1.850e-05 P1 (1) 1250/1 -7.286687 0.162481 1260.759620 18.291429 4964.047298 -0.00000152 down 1.180e-05 P1 (1) 1250/2 -7.265480 0.159768 1239.710935 18.473901 2849.539878 -0.00000088 down 1.040e-05 P1 (1) 1250/3 -7.266652 0.161297 1251.569715 18.696886 5079.405901 0.00000074 up 1.370e-05 P1 (1) 1250/4 -7.272026 0.161082 1249.905360 18.537734 1695.301896 0.00000040 up 9.630e-06 P1 (1) 1500/1 -7.231627 0.194090 1506.029730 18.709413 5660.859948 -0.00000175 down 2.020e-05 P1 (1) 2000/1 -7.148609 0.258030 2002.168770 19.462813 7283.448478 -0.00000505 down 4.630e-05 P1 (1) 500/1 -7.479520 0.064012 496.698988 16.432601 1761.778630 -0.00000037 down 3.170e-07 P1 (1) 750/1 -7.447907 0.097021 752.826289 16.678615 16.368952 -0.00000133 down 1.450e-07 P1 (1) 750/2 -7.446190 0.096355 747.659847 16.652539 -769.818158 -0.00000185 down 3.580e-07 P1 (1) 750/3 -7.443146 0.096374 747.807255 16.682121 277.064420 -0.00000112 down 7.340e-08 P1 (1) 750/4 -7.443281 0.096262 746.936362 16.693200 1313.819147 -0.00000182 down 4.310e-07 P1 (1) 875/1 -7.393278 0.112871 875.813535 17.164742 1172.811996 -0.00000005 down 3.590e-07 P1 (1) 875/2 -7.391189 0.112805 875.300661 17.315340 -1741.853734 -0.00000205 down 1.100e-06 P1 (1) 875/3 -7.383510 0.112490 872.857368 17.044820 -744.917505 -0.00000043 down 3.890e-06 P1 (1) 875/4 -7.393913 0.113276 878.956215 16.906259 2029.812239 -0.00000238 down 2.860e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/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 | 1 750 | 4 | 0 | 4 875 | 3 | 1 | 4 1000 | 3 | 1 | 4 1125 | 0 | 4 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 991.81 K Uncertainty = 52.73 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/d2e5e448-76d9-4687-9cf6-328540e0b34e/Ca4C8O16/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 54 Total wall time = 3:45:35 Total seconds = 13535 Total GPU hours = 3.76 ====================================