======================================================================================================= 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: -4.0617396299999999 7.0351388400000001 8.5362035600000006 9.4773925200000004 7.0351388400000001 0.0000000000000000 -4.0617396299999999 7.0351388400000001 -8.5362035600000006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.784 11.803 11.784 85.465 92.838 85.465 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -3.6929988898882264E-002 7.3859977797764528E-002 -3.6929988898882264E-002 4.9750262008183742E-002 4.2643081496327701E-002 4.9750262008183742E-002 5.8574048344273558E-002 0.0000000000000000 -5.8574048344273558E-002 In SUPER-cell, number of atoms: 120 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps ['Ru'] elements: ['Ru'] counts: [120] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -28234.850200 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 4718.402690 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 29023.628400 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -42978.926300 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 3 Current scale = 0.9999999999999999 Pressure = -7678.548475 New scale = 0.9949999999999999 ============================== Iteration 4 Current scale = 0.9949999999999999 Pressure = 29023.612100 Step reduced to 0.0025 New scale = 0.9974999999999998 ============================== Iteration 5 Current scale = 0.9974999999999998 Pressure = 10482.508690 New scale = 0.9999999999999998 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999998 ============================== Iteration 1 Current scale = 0.9999999999999998 Pressure = 78545.609900 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = 5460.388230 New scale = 1.0199999999999998 ============================== Iteration 3 Current scale = 1.0199999999999998 Pressure = -50542.109100 Step reduced to 0.005 New scale = 1.015 ============================== Iteration 4 Current scale = 1.015 Pressure = -23674.882260 New scale = 1.01 ============================== Iteration 5 Current scale = 1.01 Pressure = 5506.786730 Step reduced to 0.0025 New scale = 1.0125 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 33092.593430 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = -17116.757550 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = 8716.040350 Step reduced to 0.0025 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = -4472.663500 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6632.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6634.7387712494674 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 47513.725600 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -468.564690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10823.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10835.121060319689 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 20113.826580 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -28106.316665 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -4426.910354 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10427.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10429.423959182333 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 2095.157120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 5340.522220 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -39031.881200 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -10570.072884 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 5208.964340 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = -3057.783238 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2598.3198297713893 STD_LMP = 109.02044515562152 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A MT_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2598.3198297713893 STD_LMP = 109.02044515562152 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A MT_R2SCAN = N/A === DFT corrections end === Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -11685.256363 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 24594.490300 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 2661.888535 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4370.968724 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4309.485350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1427.961510 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2599.05 K Uncertainty = 108.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.8206969026628 108.92818124676582 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.8206969026628 108.92818124676582 possibilities: current fit 0 2598.8206969026628 108.92818124676582 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 -9.126126 0.128302 996.738753 14.216591 3020.176645 0.00000023 up 7.290e-09 P-1 (2) 1500/1 -9.049174 0.193544 1503.587135 14.567780 -30493.517450 0.00000444 up 2.330e-07 P1 (1) 2000/1 -8.985946 0.256957 1996.220215 14.588892 -3490.807546 0.00000128 up 9.730e-08 P1 (1) 2400/1 -8.933898 0.312476 2427.535315 14.501681 39920.106950 -0.00003521 down 1.280e-07 P1 (1) 2400/2 -8.931833 0.313706 2437.093305 14.535790 33521.216545 -0.00003689 down 1.730e-07 P1 (1) 2400/3 -8.940513 0.315227 2448.903985 14.458565 45847.111950 -0.00003821 down 1.320e-07 P1 (1) 2400/4 -8.934984 0.310716 2413.864015 14.470206 45594.954750 -0.00003586 down 2.960e-09 P1 (1) 2800/1 -8.351937 0.361990 2812.197540 16.667615 -22347.255015 0.00001623 up 7.140e-05 P1 (1) 2800/2 -8.375712 0.353468 2745.991390 16.434451 -4520.124932 0.00002449 up 8.290e-05 P1 (1) 2800/3 -8.367866 0.362154 2813.467735 16.569730 -17452.630749 0.00002126 up 7.040e-05 P1 (1) 2800/4 -8.373196 0.352823 2740.976175 16.475320 -8964.254079 0.00002395 up 6.020e-05 P1 (1) 500/1 -9.187207 0.062772 487.661030 14.070074 3099.812565 0.00000064 up 4.650e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.32 K Uncertainty = 109.02 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/5ff0f48f-10c2-46eb-868a-cc8525313274/Ru2/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 45 Total wall time = 1:29:08 Total seconds = 5348 Total GPU hours = 1.49 ====================================