======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -8.5678649999999994 -8.2444300000000030 4.6637540000000000 9.9999999969568876E-007 4.9466579999999976 6.9956309999999995 -1.9999999993913775E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 8.568 9.472 8.568 95.768 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -2.3594756494548483E-008 -8.6638580749149943E-002 5.7759053832766638E-002 -1.6684011917125174E-008 6.1262726489065583E-002 0.10210454414844272 -0.11671519100732797 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 42 total: 42 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [42] 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 = 9538.897900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -9313.856080 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -60.389797 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 39073.226700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 24072.064500 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 5651.766853 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = -7269.109930 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = -39.974560 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 34010.770200 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 12823.466090 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 435.076282 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 36034.033400 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 14653.883720 New scale = 1.0700000000000003 ============================== Iteration 3 Current scale = 1.0700000000000003 Pressure = 2803.109740 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/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 = 7587.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7580.0607021593623 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 20431.200600 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 9950.405890 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -193.944424 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/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 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 = 7624.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7613.7213774345882 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -11228.671100 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -7609.733440 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -4606.458370 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/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 = 3501.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3498.1608445602860 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 4661.910320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 4228.334370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -111.961806 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 1386.597160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -3841.168094 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -11642.033040 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 4641.182850 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 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 = 985.79 K Uncertainty = 121.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 985.48886596947898 122.00062782057336 500 1 0 1 1000 3 1 4 1125 0 4 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: 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: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 26833.010800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 7449.558370 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -5801.698890 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = -76.106183 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 750, 750, 1 Adaptive temp step = 100 750 Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 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 = 1010.54 K Uncertainty = 63.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1010.3875497440140 63.659480394546982 500 1 0 1 750 1 0 1 1000 3 1 4 1125 0 4 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 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: 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 9172.444223 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -3869.976960 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 875, 875, 1 Adaptive temp step = 100 875 Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 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 = 1018.72 K Uncertainty = 44.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1018.7146040488838 45.462250048332635 500 1 0 1 750 1 0 1 875 1 0 1 1000 3 1 4 1125 0 4 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 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 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -90.789080 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 = -1768.159093 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 = -1208.125995 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 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 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 = 1023.70 K Uncertainty = 33.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1023.5819225838871 33.671923793351965 500 1 0 1 750 1 0 1 875 4 0 4 1000 3 1 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 1023.5819225838871 33.671923793351965 possibilities: current fit 0 1023.5819225838871 33.671923793351965 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 -3.606501 0.126731 992.247995 17.652000 6190.176790 -0.00000284 down 1.730e-08 1000/2 -3.605437 0.127218 996.060861 17.641851 7078.078765 -0.00000559 down 1.410e-07 1000/3 -3.479961 0.129192 1011.514089 19.621495 -7089.437155 0.00000566 up 6.620e-05 1000/4 -3.608914 0.129129 1011.019089 17.612629 7247.805335 -0.00000303 down 1.210e-07 1125/1 -3.477247 0.139518 1092.366417 19.233013 5212.849219 0.00000956 up 8.960e-05 1125/2 -3.461442 0.144845 1134.069115 19.842354 -5657.731091 0.00000297 up 1.280e-04 1125/3 -3.454124 0.141252 1105.935727 19.910577 -6396.572848 0.00000589 up 6.240e-05 1125/4 -3.460097 0.146505 1147.069310 19.880413 -7416.908565 0.00000434 up 1.170e-04 1250/1 -3.444285 0.160285 1254.956005 19.910542 -1654.995762 0.00000241 up 8.460e-05 1500/1 -3.394243 0.187922 1471.340660 20.681098 -6399.438092 0.00000557 up 1.570e-04 2000/1 -3.329139 0.256900 2011.410180 21.603236 -2945.900214 0.00000325 up 2.930e-04 500/1 -3.684519 0.064922 508.312791 17.050827 -799.971525 -0.00000022 down 3.890e-08 750/1 -3.646579 0.094696 741.424186 17.334109 2758.386484 -0.00000025 down 3.190e-08 875/1 -3.631425 0.110884 868.172822 17.323194 9462.613900 -0.00000236 down 7.490e-08 875/2 -3.622742 0.113366 887.605509 17.637142 589.822805 -0.00001177 down 4.060e-08 875/3 -3.631468 0.111356 871.866810 17.379824 7413.727205 -0.00000194 down 3.100e-07 875/4 -3.631683 0.110537 865.455070 17.287090 10953.389390 -0.00000297 down 2.720e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 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 = 1023.70 K Uncertainty = 33.56 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/5a3c7c25-a02b-40c7-bad0-0c27291998b1/Al/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 53 Total wall time = 3:58:52 Total seconds = 14332 Total GPU hours = 3.98 ====================================