======================================================================================================= 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: 11.015442729240291 -2.2030885458480585 -2.1999444542688282 2.2030885458480585 11.015442729240291 -2.1999444542688282 2.2030885458480580 2.2030885458480580 10.999722271344140 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.447 11.447 11.432 87.844 92.095 87.883 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 8.4297240827783781E-002 1.2968806281197506E-002 1.9453209421796260E-002 -1.9453209421796260E-002 8.4297240827783781E-002 1.2968806281197506E-002 -1.2987340892170187E-002 -1.9481011338255277E-002 8.4417715799106216E-002 In SUPER-cell, number of atoms: 35 total: 35 POSCAR_STRCT atoms = 35 Too few atoms: 35 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -13.199666725612969 8.8123541833922321 8.8123541833922321 0.0000000000000000 8.8123541833922321 -8.8123541833922321 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.200 12.463 12.463 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 0.0000000000000000 5.6738527480239082E-002 5.6738527480239082E-002 0.0000000000000000 5.6738527480239082E-002 -5.6738527480239082E-002 -7.5759488537659417E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 48 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 12 to 13 Generating solid with radius = 13 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -13.199666725612969 0.0000000000000000 13.218531275088349 0.0000000000000000 13.218531275088349 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.200 13.219 13.219 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 7.5651369973652099E-002 0.0000000000000000 7.5651369973652099E-002 -0.0000000000000000 -7.5759488537659403E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 54 total: 54 POSCAR_STRCT atoms = 54 Accepted radius = 13 with 54 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps ['Ca'] elements: ['Ca'] counts: [54] 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 = 2708.710430 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 = 11718.697460 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 7310.014090 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 3469.828040 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 8725.517270 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 5432.848130 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 2062.670644 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 6240.992280 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 3239.813419 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7593.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7590.0258227561899 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 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 = 6083.978780 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 2472.583971 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/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 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7604.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7613.4551473272504 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 569.626180 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3498.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3501.6568843296286 500 1 0 1 1000 1 0 1 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 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3477.350900 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 = 4537.322910 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 = 5594.534160 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 1988.521654 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 480.810352 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 328.835888 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1909.527794 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 2 | 4 1125 | 2 | 2 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1037.36 K Uncertainty = 2932.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1037.3628520000000 2929.4065757915860 500 1 0 1 1000 2 2 4 1125 2 2 4 1250 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 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 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: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 8638.503980 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 4278.540420 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2755.480680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3486.294360 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 = 2962.612010 Converged! Now running full trajectory... Completed! ============================== 750, 750, 1 Adaptive temp step = 100 750 Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 2 | 2 | 4 1125 | 2 | 2 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1035.59 K Uncertainty = 2397.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1035.5931160000000 2401.3385994659425 500 1 0 1 750 1 0 1 1000 2 2 4 1125 2 2 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 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 = 5399.332680 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 1498.909139 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 875, 875, 1 Adaptive temp step = 100 875 Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 2 | 2 | 4 1125 | 2 | 2 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1041.05 K Uncertainty = 2314.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1041.0513445000001 2317.3555355109211 500 1 0 1 750 1 0 1 875 1 0 1 1000 2 2 4 1125 2 2 4 1250 0 4 4 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 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2211.671300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1607.926012 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2045.970720 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1125 | 2 | 2 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1062.72 K Uncertainty = 80.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1062.6335968084129 79.984278776791143 500 1 0 1 750 1 0 1 875 4 0 4 1000 2 2 4 1125 2 2 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1062.6335968084129 79.984278776791143 possibilities: current fit 1 1062.6985506946626 79.805042350187449 possibilities: 500.00000000000000 2 0 2 1 1062.6648813251161 78.336874749624258 750.00000000000000 2 0 2 1 1063.1310668373922 73.531198912571753 750.00000000000000 2 0 2 1 1063.1074335350904 74.041326605731271 875.00000000000000 8 0 8 1 1072.0129754943180 60.178908463517480 875.00000000000000 6 2 8 1 1004.9875690859999 1367.8671497684641 1000.0000000000000 4 4 8 1 1047.6946516377436 76.655363091529310 1000.0000000000000 6 2 8 1 1097.6062988672693 63.948638907552350 1125.0000000000000 4 4 8 1 1081.0408031316065 83.845790001450965 1125.0000000000000 2 6 8 1 1023.4175609005375 51.334980644022949 1250.0000000000000 0 8 8 1 1040.9893504006461 53.037505988196699 1250.0000000000000 2 6 8 1 1161.0119000476941 259.19198860821604 1500.0000000000000 0 2 2 1 1056.4285078632086 68.627342356000938 1500.0000000000000 0 2 2 1 1056.8383660133552 68.762401596429285 2000.0000000000000 0 2 2 1 1058.8190521664492 71.832609661279747 625.00000000000000 4 0 4 1 1062.5942978572255 70.507230613698525 812.50000000000000 4 0 4 1 1066.8805481501574 62.306101996281363 937.50000000000000 3 1 4 1 1063.1924779236904 79.724477409310680 1062.5000000000000 2 2 4 1 1063.3470076899216 71.954819553252335 1187.5000000000000 1 3 4 1 1057.0919114416861 67.136382954054710 1375.0000000000000 0 4 4 1 1047.5687070694278 55.867133555519942 1750.0000000000000 0 4 4 1 1053.6749133258302 61.370128004146274 === 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 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1623.138859 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1125 | 2 | 2 | 4 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1056.38 K Uncertainty = 68.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1056.5834591792084 68.747470253304400 500 1 0 1 750 1 0 1 875 4 0 4 1000 2 2 4 1125 2 2 4 1250 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 1056.5834591792084 68.747470253304400 possibilities: current fit 1 1056.4996066785804 68.445554907527978 possibilities: 500.00000000000000 2 0 2 1 1056.7751669952961 68.046178590496908 750.00000000000000 2 0 2 1 1058.2146341433061 65.081530842141021 750.00000000000000 2 0 2 1 1058.2618808087198 65.566711251383879 875.00000000000000 8 0 8 1 1068.5073994467034 55.381332268105986 875.00000000000000 6 2 8 1 1028.6195607840832 130.26212589130071 1000.0000000000000 4 4 8 1 1041.7520343626481 64.662409684417042 1000.0000000000000 6 2 8 1 1092.5748928321789 55.636183282710839 1125.0000000000000 4 4 8 1 1073.7836811153061 68.766755331377126 1125.0000000000000 2 6 8 1 1023.5847466082635 50.045516565517232 1250.0000000000000 0 8 8 1 1040.8154710242959 51.801241622571162 1250.0000000000000 2 6 8 1 1100.0620819131641 110.62759020317409 1500.0000000000000 0 4 4 1 1051.9554012195251 60.038169850037072 1500.0000000000000 0 4 4 1 1051.9562820209669 60.354614013349369 2000.0000000000000 0 2 2 1 1055.7894563907396 65.480707546062305 625.00000000000000 4 0 4 1 1058.6361598264129 64.411665666761635 812.50000000000000 4 0 4 1 1063.1763388216173 58.038389784657554 937.50000000000000 3 1 4 1 1055.0382343982631 65.719611180300049 1062.5000000000000 2 2 4 1 1058.8563420860801 61.609232783930040 1187.5000000000000 1 3 4 1 1055.4728410475445 62.721040021493273 1375.0000000000000 0 4 4 1 1047.1818435455712 54.529777411814010 1750.0000000000000 0 4 4 1 1052.4373647643356 59.233363997139108 === 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 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 8 MD duplicate(s) at 1125.0000000000000 K 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 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1125, 1125, 8 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1400 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2904.438240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1500 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2934.914655 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1600 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1364.395800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1700 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1005.370217 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1125 | 2 | 6 | 8 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1023.35 K Uncertainty = 49.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1023.5911387013695 49.798616572771607 500 1 0 1 750 1 0 1 875 4 0 4 1000 2 2 4 1125 2 6 8 1250 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 1023.5911387013695 49.798616572771607 possibilities: current fit 1 1023.5416355366219 50.038594336946488 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 -1.844277 0.129555 1011.644893 45.988859 -981.704486 -0.00000366 down 6.460e-07 1000/2 -1.845819 0.127454 995.240332 45.826642 -573.076896 -0.00000182 down 2.490e-07 1000/3 -1.817423 0.128717 1005.105644 46.887881 -1975.583992 -0.00000335 down 1.270e-05 1000/4 -1.782359 0.128170 1000.832815 46.911730 199.654956 -0.00000105 down 3.750e-05 1125/1 -1.753507 0.143401 1119.766185 47.801604 -437.740591 0.00000179 up 6.590e-05 1125/2 -1.824406 0.144871 1131.243600 45.836332 922.809634 -0.00000182 down 6.350e-09 1125/3 -1.827993 0.146781 1146.157730 45.982679 450.345661 -0.00000246 down 2.260e-07 1125/4 -1.761401 0.147373 1150.782935 47.917468 -863.724859 -0.00000125 down 2.410e-05 1125/5 -1.755670 0.143252 1118.600527 48.062170 -1179.024541 0.00000005 up 3.180e-05 1125/6 -1.773486 0.147397 1150.970005 47.717266 -1093.087961 -0.00000246 down 4.240e-05 1125/7 -1.749368 0.142069 1109.362577 47.953942 -380.637937 0.00000161 up 5.310e-05 1125/8 -1.755798 0.141468 1104.671920 47.699686 -242.870962 0.00000116 up 3.700e-05 1250/1 -1.718665 0.155273 1212.472335 48.942614 -1003.236710 0.00000270 up 4.200e-05 1250/2 -1.733171 0.161929 1264.447815 48.830257 -1408.779477 0.00000063 up 7.760e-05 1250/3 -1.718108 0.159910 1248.679240 48.992656 -1024.214309 0.00000227 up 7.440e-05 1250/4 -1.739455 0.159810 1247.901330 48.448371 -864.816076 0.00000270 up 5.570e-05 1500/1 -1.671355 0.188494 1471.883105 50.318166 -827.631409 0.00000042 up 5.760e-05 1500/2 -1.669618 0.190680 1488.954920 50.272463 -439.423071 0.00000296 up 1.050e-04 2000/1 -1.579634 0.254669 1988.620875 53.021120 521.258275 0.00000415 up 2.020e-04 500/1 -1.925000 0.064516 503.784845 43.685253 423.042162 -0.00000030 down 3.450e-08 750/1 -1.888065 0.095599 746.499474 44.537553 356.434619 -0.00000106 down 3.030e-07 875/1 -1.870041 0.110688 864.319874 44.728710 1232.282607 -0.00000103 down 6.750e-08 875/2 -1.870107 0.111503 870.687612 44.742892 1149.727334 -0.00000133 down 6.430e-08 875/3 -1.868252 0.109836 857.666150 44.741503 1252.315207 -0.00000069 down 3.520e-08 875/4 -1.868152 0.109271 853.257928 44.756187 1123.039219 -0.00000083 down 1.490e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1125 | 2 | 6 | 8 1250 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1023.39 K Uncertainty = 49.88 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/9099178c-fe34-45b3-adcf-2849accca07c/Ca/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 59 Total wall time = 2:38:26 Total seconds = 9506 Total GPU hours = 2.64 ====================================