======================================================================================================= 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: 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 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/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 = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 15946.538020 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3010.037245 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 = 37901.268800 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 21148.857500 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 4704.453140 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 29648.478500 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 13994.900490 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 2629.347910 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 19955.511650 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 8946.584370 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 2234.633708 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/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 = 8288.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8259.4879501518171 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 = 29486.346900 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 10336.109440 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -4938.854569 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/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 = 8264.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8249.9411631602179 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 926.785340 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/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 = 7564.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7583.6412123228965 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -474.191120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -452.788714 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1769.372924 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4954.628120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3673.773920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6220.290230 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -7042.800580 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -3881.529993 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/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 = 936.97 K Uncertainty = 34.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 937.08108053966180 34.058782194645829 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 1 937.08108053966180 34.058782194645829 possibilities: current fit 0 937.08108053966180 34.058782194645829 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 -3.477149 0.128509 999.393407 19.644928 -7291.199740 0.00000426 up 1.040e-04 P1 (1) 1000/2 -3.477768 0.127992 995.371237 19.563515 -4766.734390 0.00000472 up 6.780e-05 P1 (1) 1000/3 -3.483990 0.128476 999.138612 19.420821 -3036.881935 0.00000582 up 6.020e-05 P1 (1) 1000/4 -3.479076 0.128261 997.467246 19.547322 -5757.533810 0.00000522 up 8.080e-05 P1 (1) 1500/1 -3.380479 0.189574 1474.285580 20.848220 -3793.453820 0.00000654 up 1.690e-04 P1 (1) 2000/1 -3.312672 0.255715 1988.652445 21.831228 -2296.111546 0.00000557 up 2.710e-04 P1 (1) 500/1 -3.677792 0.064958 505.170174 17.232807 -5816.661260 0.00000076 up 1.390e-08 Pm (6) 750/1 -3.626914 0.097648 759.395627 17.530587 4009.785066 -0.00001061 down 5.510e-07 P1 (1) 875/1 -3.599299 0.115194 895.845733 18.210836 -13278.842240 -0.00001137 down 1.870e-07 P1 (1) 875/2 -3.632961 0.115279 896.504865 17.278198 11749.628645 -0.00000733 down 2.260e-08 P1 (1) 875/3 -3.629883 0.113339 881.421426 17.299117 11937.153905 -0.00000726 down 2.770e-07 P1 (1) 875/4 -3.631446 0.113858 885.458375 17.307863 11001.819125 -0.00000571 down 3.250e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/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 = 34.08 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/717215c9-f812-4032-96a3-ef23fee69df5/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 = 22:29:13 Total seconds = 80953 Total GPU hours = 22.49 ====================================