======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: 5.7711009999999963 9.3275079999999999 7.1398850000000005 6.5955440000000038 -9.3275079999999999 5.7119099999999996 9.8933160000000004 0.0000000000000000 -8.5678669999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.088 12.772 13.088 84.400 91.364 92.797 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.6755770109853855E-002 3.6755770109853855E-002 5.5133631570024280E-002 5.1980501269756993E-002 -5.5229270086107833E-002 6.4975543167136874E-003 4.2441887639028349E-002 4.2441887639028349E-002 -5.3052359548785434E-002 In SUPER-cell, number of atoms: 132 total: 132 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [132] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 24628.226000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6760.322530 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -9201.749490 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -1582.007795 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 30283.267700 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 12948.955750 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 217.341621 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 16859.536650 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 5878.825980 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = -4106.586321 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 16874.049810 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 4385.211310 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/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 = 8280.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8279.6849804135727 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 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 16545.074100 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 2094.619229 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/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 = 8242.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8252.4643430598171 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 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 4307.664790 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/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 = 7543.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7559.9702732786036 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 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 5598.298430 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -8178.033300 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -2193.569390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -3399.734008 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -445.411984 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2177.157227 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 221.895455 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2728.355934 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 937.20 K Uncertainty = 34.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 937.17795546666684 34.140821952994735 500 1 0 1 750 1 0 1 875 4 0 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 937.17795546666684 34.140821952994735 possibilities: current fit 0 937.17795546666684 34.140821952994735 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 -3.513327 0.128421 997.287210 18.824357 4160.725681 0.00000372 up 2.960e-05 1000/2 -3.487439 0.127649 991.290594 19.403466 -4263.966675 0.00000450 up 7.000e-05 1000/3 -3.485538 0.129616 1006.568152 19.463715 -4670.523288 0.00000394 up 7.160e-05 1000/4 -3.484348 0.127113 987.130939 19.473882 -4703.369385 0.00000405 up 9.750e-05 1500/1 -3.400283 0.193671 1504.003370 20.545728 -3730.742887 0.00000371 up 1.530e-04 2000/1 -3.324523 0.256416 1991.265115 21.579806 -2308.123906 0.00000561 up 2.480e-04 500/1 -3.679983 0.063565 493.631300 17.199833 -5372.999961 0.00000106 up 1.100e-07 750/1 -3.647490 0.096672 750.729020 17.218828 7300.767725 -0.00000823 down 1.860e-07 875/1 -3.628277 0.113939 884.821855 17.398677 7876.454050 -0.00000626 down 1.450e-07 875/2 -3.624564 0.114980 892.907914 17.559345 3044.197690 -0.00001094 down 3.340e-08 875/3 -3.626072 0.115573 897.512115 17.529004 3558.538819 -0.00001040 down 2.990e-07 875/4 -3.615040 0.112803 876.000209 17.825243 -4219.668437 -0.00000958 down 5.680e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 937.18 K Uncertainty = 34.06 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/4ca7e340-f9f8-4b8c-860e-b2b190226e05/Al/Dir_lammps/cost_table.out Collected 35 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 35 Total wall time = 8:38:19 Total seconds = 31099 Total GPU hours = 8.64 ====================================