======================================================================================================= 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: -3.2988059900000004 4.6652156800000002 -11.427399299999999 -3.2988059999999999 -9.3304313600000004 -5.7136976600000002 -9.8964179800000007 0.0000000000000000 5.7137016399999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.776 11.427 11.427 90.000 102.921 77.079 In UNIT-cell, number of atoms: 2 4 8 total: 14 Inverse Matrix is: -3.3682232308924108E-002 -1.6841116154462054E-002 -8.4205545579200888E-002 4.7633849939405781E-002 -8.3359256003777846E-002 1.1908468760322652E-002 -5.8339316686576860E-002 -2.9169658343288430E-002 2.9169658343288430E-002 In SUPER-cell, number of atoms: 24 48 96 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/0a0913d1-1a00-4cc4-9b32-bb2c904d3f6d/Mg2Al4O8/Dir_lammps ['Mg', 'Al', 'O'] elements: ['Mg', 'Al', 'O'] counts: [24, 48, 96] solid atom IDs: 1:168 liquid atom IDs: 169:336 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 22766.4354 Pressure trial 2: scale=1.01 Pressure = -22988.6367 Pressure trial 3: scale=1.0050000000000001 Pressure = -778.460038 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0050000000000001 Pressure = 24971.4938 Pressure trial 2: scale=1.0150000000000001 Pressure = -20283.159 Pressure trial 3: scale=1.0100000000000002 Pressure = 2694.492108 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0100000000000002 Pressure = 43953.1194 Pressure trial 2: scale=1.0200000000000002 Pressure = -3997.695055 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0200000000000002 Pressure = 76073.8367 Pressure trial 2: scale=1.0300000000000002 Pressure = 47822.4965 Pressure trial 3: scale=1.0400000000000003 Pressure = 21034.8176 Pressure trial 4: scale=1.0500000000000003 Pressure = 3186.022694 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.9112178007708 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0500000000000003 Pressure = 46903.596 Pressure trial 2: scale=1.0600000000000003 Pressure = 34191.4663 Pressure trial 3: scale=1.0700000000000003 Pressure = 5719.527303 Pressure trial 4: scale=1.0800000000000003 Pressure = -5689.558876 Pressure trial 5: scale=1.0750000000000004 Pressure = -4466.91586 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2050.4090095999995 10803.759486159661 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0500000000000003 Pressure = 17306.71174 Pressure trial 2: scale=1.0600000000000003 Pressure = 3591.53788 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2049.8939384000000 10886.886126737649 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0500000000000003 Pressure = 5956.6497 Pressure trial 2: scale=1.0600000000000003 Pressure = -6998.49338 Pressure trial 3: scale=1.0550000000000004 Pressure = -2448.99152 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0550000000000004 Pressure = -10700.394248 Pressure trial 2: scale=1.0500000000000005 Pressure = 1979.55872 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0500000000000005 Pressure = 4760.36376 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0600000000000003 Pressure = 6084.44882 Pressure trial 2: scale=1.0700000000000003 Pressure = -5393.32234 Pressure trial 3: scale=1.0650000000000004 Pressure = 2879.4148 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0650000000000004 Pressure = -3523.9311 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0650000000000004 Pressure = 6006.76404 Pressure trial 2: scale=1.0750000000000004 Pressure = -8947.78499 Pressure trial 3: scale=1.0700000000000005 Pressure = 232.04073 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2197.7198751998831 107.51705797358632 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.7198751998831 107.51705797358632 possibilities: current fit 0 2197.7198751998831 107.51705797358632 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check maise_half maise_quarter maise_eighth 1000/1 -6.957488 0.127332 988.026936 10.028244 578.686699 0.00000042 up 0.00000000e+00 Fd-3m (227) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999617 0.999508 0.999050 1500/1 -6.885481 0.193458 1501.126055 10.171411 6918.527055 -0.00000049 down 0.00000000e+00 Fd-3m (227) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999659 0.999324 0.998066 2000/1 -6.673909 0.257418 1997.418515 11.168474 5623.127821 -0.00000111 down 1.10075322e-06 P1 (1) solid solid solid 0.00000000e+00 2.17739163e-06 Both original halves agree 21100 RESOLVED 0.846850 0.852291 0.844291 2000/2 -6.657269 0.257956 2001.591300 11.399465 1686.654495 -0.00000158 down 2.75648776e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.846062 0.836689 0.833030 2000/3 -6.737544 0.255794 1984.817130 10.543528 -1292.931470 -0.00000553 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED 0.958604 0.970462 0.968410 2000/4 -6.676700 0.260434 2020.821325 11.437237 -13849.139467 -0.00000434 down 1.35037821e-07 P1 (1) solid solid solid 2.23527651e-07 4.65479915e-08 Both original halves agree 11400 RESOLVED 0.845569 0.845673 0.846892 2400/1 -6.499300 0.306040 2374.695105 12.913026 9398.357422 0.00000531 up 1.69120555e-05 P1 (1) liquid liquid liquid 1.62083016e-05 1.76158094e-05 Both original halves agree 21100 RESOLVED 0.656125 0.670864 0.671797 2400/2 -6.493479 0.306512 2378.355505 12.990623 4303.400485 0.00000419 up 2.41352903e-05 P1 (1) liquid liquid liquid 2.02431521e-05 2.79479291e-05 Both original halves agree 21200 RESOLVED 0.656945 0.668834 0.662385 2400/3 -6.515824 0.309061 2398.133820 12.615975 18470.950797 0.00000274 up 1.33393332e-05 P1 (1) liquid liquid liquid 1.14797134e-05 1.39353760e-05 Both original halves agree 21300 RESOLVED 0.658114 0.656391 0.658827 2400/4 -6.504434 0.306561 2378.735635 12.333923 17025.184205 0.00000415 up 2.10827850e-05 P1 (1) liquid liquid liquid 2.01797811e-05 2.19857890e-05 Both original halves agree 11400 RESOLVED 0.683357 0.674686 0.663425 2800/1 -6.418829 0.367554 2852.012320 12.985272 14892.412452 -0.00000102 down 3.33766421e-05 P1 (1) liquid liquid liquid 3.95584933e-05 2.51706239e-05 Both original halves agree 11100 RESOLVED 0.657770 0.665143 0.665951 500/1 -7.029233 0.064435 499.978551 9.872611 354.295249 -0.00000008 down 0.00000000e+00 Fd-3m (227) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999945 0.999905 0.999717 ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/0a0913d1-1a00-4cc4-9b32-bb2c904d3f6d/Mg2Al4O8/Dir_lammps/cost_table.out Collected 44 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 44 Total wall time = 2:36:01 Total seconds = 9361 Total GPU hours = 2.60 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2197.719875199883 STD_LMP = 107.51705797358632 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.68804390 PBE_energy_eV_per_atom = -6.69227435 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.00954101e-02 eV/atom SEM_PBE_solid = 2.00192292e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.49462061 PBE_energy_eV_per_atom = -6.50181571 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 5.69212462e-03 eV/atom SEM_PBE_liquid = 5.50807489e-03 eV/atom DH_LMP_raw_PBE = 0.19342329 eV/atom DH_LMP_PBE = 0.19342329 eV/atom DH_PBE = 0.19045864 eV/atom STD_DH_LMP_PBE = 2.08860190e-02 eV/atom STD_DH_PBE = 2.07631507e-02 eV/atom COV_DH_PBE_LMP = 4.33529172e-04 (eV/atom)^2 DH_raw_PBE = 0.19045864 eV/atom MT_PBE = 2164.03490659 K STD_PBE = 106.04925292 K === R2SCAN correction === N rows with R2SCAN energy = 5 MT_LMP = 2197.719875199883 STD_LMP = 107.51705797358632 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.68804390 R2SCAN_energy_eV_per_atom = -8.76652368 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.00954101e-02 eV/atom SEM_R2SCAN_solid = 2.36167979e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.50293274 R2SCAN_energy_eV_per_atom = -8.55592266 N_liquid_R2SCAN = 1 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = 0.18511116 eV/atom DH_LMP_R2SCAN = 0.18511116 eV/atom DH_R2SCAN = 0.21060101 eV/atom STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A DH_raw_R2SCAN = 0.21060101 eV/atom MT_R2SCAN = 2500.34644475 K STD_R2SCAN = N/A === DFT corrections end ===