======================================================================================================= 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/77db8fdc-d7a6-4322-bab8-12e79e0595e0/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 = 4026.747140 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 = 42543.598000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 27450.851000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 6305.639470 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -3761.642903 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 = 19870.664680 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 7002.229499 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = -4926.009140 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 = 12499.728150 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 3387.026380 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/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 = 7616.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7579.9060243280210 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6243.565570 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -5446.679698 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 1492.054517 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/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 = 7623.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7613.8409991526642 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 = -1077.014558 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/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 = 3497.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3491.9431361806096 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -6332.361600 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 2960.180980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 568.419715 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -564.253313 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 = -2876.466125 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 = 680.670476 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 = 1985.391642 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/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 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1062.04 K Uncertainty = 33.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1061.8670367501688 33.847895284644856 500 1 0 1 1000 4 0 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 1061.8670367501688 33.847895284644856 possibilities: current fit 0 1061.8670367501688 33.847895284644856 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 -3.970643 0.128625 1000.299298 16.895660 11499.300575 -0.00001019 down 4.790e-08 P1 (1) 1000/2 -3.976940 0.131826 1025.190959 16.820964 13182.713400 -0.00000674 down 1.190e-07 1000/3 -3.957611 0.132597 1031.187705 17.370753 -5633.148118 -0.00001438 down 2.900e-07 P1 (1) 1000/4 -3.976053 0.132422 1029.826763 16.864315 11533.975380 -0.00000764 down 7.350e-08 P1 (1) 1125/1 -3.799553 0.144570 1124.297240 19.231484 -7920.116475 0.00000425 up 8.310e-05 P1 (1) 1125/2 -3.805821 0.144012 1119.959370 19.053350 -3942.490320 0.00000512 up 5.680e-05 P1 (1) 1125/3 -3.804420 0.143816 1118.430680 19.057185 -4265.685026 0.00000565 up 5.540e-05 P1 (1) 1125/4 -3.794261 0.141901 1103.544325 19.231719 -5595.393819 0.00000675 up 6.710e-05 P1 (1) 1250/1 -3.773295 0.157344 1223.637635 19.494028 -6406.626785 0.00000555 up 8.360e-05 P1 (1) 1500/1 -3.733995 0.192825 1499.571635 19.922914 -2520.275962 0.00000390 up 1.600e-04 P1 (1) 2000/1 -3.646631 0.253345 1970.226630 21.115708 -2260.619348 0.00000652 up 2.520e-04 P1 (1) 500/1 -4.043757 0.064163 498.982656 16.592621 -2827.253397 0.00000007 up 1.280e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/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 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1061.87 K Uncertainty = 33.73 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/77db8fdc-d7a6-4322-bab8-12e79e0595e0/Al/Dir_lammps/cost_table.out Collected 33 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 33 Total wall time = 3:53:12 Total seconds = 13992 Total GPU hours = 3.89 ====================================