======================================================================================================= 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: 6.5955439999999985 4.6637540000000000 -8.5678669999999997 -6.5955440000000038 9.3275079999999999 0.0000000000000000 6.5955439999999985 4.6637540000000000 8.5678629999999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.775 11.424 11.775 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.0539160306292553E-002 -5.0539172103670808E-002 5.0539183901049056E-002 3.5736582109949004E-002 7.1473180903909875E-002 3.5736598793960926E-002 -5.8357595503663991E-002 0.0000000000000000 5.8357595503663991E-002 In SUPER-cell, number of atoms: 96 total: 96 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [96] 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 = 12503.690590 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -5160.519164 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 3662.113600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 46653.343100 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 29092.954300 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 13370.108060 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = -1964.844793 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 = 18540.606110 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 6870.807398 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = -1067.135810 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 = 12976.666120 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 4016.792100 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/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 = 8277.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8271.2318894581658 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: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 36328.180400 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 18336.593600 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 1800.222184 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/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 = 8240.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8257.2174160694576 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 = 7359.157742 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -6797.166890 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -349.035961 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/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 = 7545.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7561.9719935022895 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -516.285833 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 = -945.868850 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 = 144.615356 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 = 3615.263576 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 = -2831.541790 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 = 254.553193 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/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 = 936.93 K Uncertainty = 34.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 936.80080847965792 34.132461989514034 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 1 936.80080847965792 34.132461989514034 possibilities: current fit 0 936.80080847965792 34.132461989514034 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 -3.491494 0.130058 1011.443251 19.381671 -5149.426095 0.00000297 up 7.750e-05 1000/2 -3.488406 0.128970 1002.978154 19.420914 -4412.920604 0.00000371 up 5.940e-05 1000/3 -3.487291 0.128788 1001.564543 19.462725 -6081.863225 0.00000323 up 8.420e-05 1000/4 -3.484528 0.129085 1003.873575 19.501659 -5536.219230 0.00000340 up 8.540e-05 1500/1 -3.397496 0.188914 1469.154175 20.546780 -3354.797180 0.00000464 up 1.590e-04 2000/1 -3.323886 0.254487 1979.103965 21.588551 -2725.588248 0.00000608 up 2.330e-04 500/1 -3.683361 0.064827 504.145985 17.067429 -979.532785 0.00000001 up 9.870e-09 750/1 -3.651460 0.096885 753.461143 17.060331 12496.403500 -0.00000522 down 6.690e-08 875/1 -3.630182 0.111907 870.280697 17.326119 10063.092710 -0.00000308 down 3.960e-10 875/2 -3.630610 0.112551 875.290753 17.329968 9842.637120 -0.00000406 down 3.320e-08 875/3 -3.628561 0.112526 875.097889 17.330223 10555.579250 -0.00000730 down 1.620e-07 875/4 -3.628900 0.114388 889.580537 17.409890 7236.049445 -0.00000826 down 1.310e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/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 = 937.07 K Uncertainty = 34.09 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/cc325302-e035-4558-9c38-3f2c6e67417f/Al/Dir_lammps/cost_table.out Collected 36 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 36 Total wall time = 6:11:59 Total seconds = 22319 Total GPU hours = 6.20 ====================================