======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 13.867852839999999 4.9926472100000003 9.9852944200000007 0.0000000000000000 -9.9852944200000007 4.9926472100000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.868 11.164 11.164 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 0.0000000000000000 4.0058908949026265E-002 -8.0117817898052529E-002 -0.0000000000000000 8.0117817898052529E-002 4.0058908949026265E-002 7.2109216295952572E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 40 80 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/323e507b-dfdb-492e-8f1f-f9835340d375/Si4O8/Dir_lammps ['Si', 'O'] elements: ['Si', 'O'] counts: [40, 80] 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 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 = 14879.081127 Pressure trial 2: scale=1.01 Pressure = 6394.80979 Pressure trial 3: scale=1.02 Pressure = 1345.78667 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=1.02 Pressure = 6693.72933 Pressure trial 2: scale=1.03 Pressure = -4313.960394 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=1.03 Pressure = -15608.90014 Pressure trial 2: scale=1.0250000000000001 Pressure = -13634.274003 Pressure trial 3: scale=1.0200000000000002 Pressure = -1906.96623 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 = -887.20729 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 6633.1818724487075 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=1.0200000000000002 Pressure = 11319.47363 Pressure trial 2: scale=1.0300000000000002 Pressure = 540.222861 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9746.2717540691174 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0300000000000002 Pressure = 16767.14663 Pressure trial 2: scale=1.0400000000000003 Pressure = 324.014014 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 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': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12785.392449386934 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0400000000000003 Pressure = 7442.995235 Pressure trial 2: scale=1.0500000000000003 Pressure = -461.56526 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, '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: 3690.3093469999999 17734.110813048010 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0500000000000003 Pressure = 4581.25188 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17751.488197911520 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0400000000000003 Pressure = 3567.87989 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0400000000000003 Pressure = 6932.62444 Pressure trial 2: scale=1.0500000000000003 Pressure = -7646.005393 Pressure trial 3: scale=1.0450000000000004 Pressure = -4916.51738 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0450000000000004 Pressure = 2074.39507 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0500000000000003 Pressure = 213.797568 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0500000000000003 Pressure = -1622.30229 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0500000000000003 Pressure = 1147.06254 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 4000/4 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 4, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3922.8875682246921 253.66407433127480 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0.5 3.5 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/2, step_param=1100 Pressure trial 1: scale=1.0500000000000003 Pressure = 1421.98564 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/3, step_param=1200 Pressure trial 1: scale=1.0500000000000003 Pressure = 4559.751712 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/4, step_param=1300 Pressure trial 1: scale=1.0500000000000003 Pressure = -1036.73038 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4400, 4400, 4 Adaptive temp step = 100 4400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 7, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 3880.1151992571199 107.60770439731758 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0.5 3.5 4 4400 0 4 4 current fit 1 3880.1151992571199 107.60770439731758 possibilities: current fit 0 3880.1151992571199 107.60770439731758 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 1000/1 -7.779278 0.129523 1006.224382 16.045217 -1460.629722 -0.00000024 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -7.643805 0.193089 1500.053235 15.493806 -760.985977 0.00000014 up 2.03505752e-08 P1 (1) solid solid solid 0.00000000e+00 1.74586996e-07 Both original halves agree 11100 RESOLVED 2000/1 -7.575669 0.259853 2018.720060 15.247721 4429.281550 -0.00000113 down 1.49570023e-07 P1 (1) solid solid solid 1.66076409e-07 1.07911636e-07 Both original halves agree 11100 RESOLVED 2800/1 -7.450486 0.354716 2755.684875 16.223383 -2373.966810 -0.00000355 down 7.32266825e-07 P1 (1) solid solid solid 0.00000000e+00 1.72698072e-06 Both original halves agree 11100 RESOLVED 3600/1 -7.302582 0.462659 3594.259770 16.709390 4830.599496 -0.00000235 down 1.73418119e-07 P1 (1) solid solid solid 5.37320117e-07 0.00000000e+00 Both original halves agree 21100 RESOLVED 3600/2 -7.318667 0.475552 3694.425020 16.232274 -3548.896232 -0.00001415 down 9.85736528e-07 P1 (1) solid solid solid 1.18727753e-06 7.84195529e-07 Both original halves agree 11200 RESOLVED 3600/3 -7.264173 0.447391 3475.649965 16.365902 669.953276 -0.00000583 down 7.60537846e-07 P1 (1) solid solid solid 8.46086604e-07 6.74989088e-07 Both original halves agree 21300 RESOLVED 3600/4 -7.275061 0.456497 3546.390950 16.391610 -572.484231 0.00000010 up 1.06182541e-06 P1 (1) solid solid solid 5.46873305e-07 1.57677752e-06 Both original halves agree 51400 RESOLVED 4000/1 -7.132273 0.509436 3957.660825 16.733344 4830.317595 -0.00000671 down 2.36101632e-05 P1 (1) liquid liquid liquid 1.12915384e-05 3.59287881e-05 Both original halves agree 11100 RESOLVED 4000/2 -7.065584 0.508675 3951.745235 16.888678 2182.242940 0.00000679 up 4.55503624e-05 P1 (1) liquid liquid liquid 2.07229867e-05 7.03777380e-05 Both original halves agree 11200 RESOLVED 4000/3 -7.057845 0.517241 4018.289675 16.936619 5153.789691 0.00000135 up 3.63907792e-05 P1 (1) liquid liquid liquid 2.72721929e-05 4.55093655e-05 Both original halves agree 41300 RESOLVED 4000/4 -7.109178 0.516971 4016.195560 17.087651 4326.217167 0.00000071 up 1.68671041e-05 P1 (1) unresolved unresolved unresolved 1.36293809e-05 2.01048273e-05 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000 4400/1 -6.901657 0.562814 4372.338700 17.063643 1060.954215 0.00000559 up 7.91918585e-05 P1 (1) liquid liquid liquid 9.28106982e-05 6.55730187e-05 Both original halves agree 11100 RESOLVED 4400/2 -6.902988 0.564576 4386.024560 17.075038 7248.902760 -0.00000127 down 8.41888608e-05 P1 (1) liquid liquid liquid 1.42282542e-04 2.60951797e-05 Both original halves agree 11200 RESOLVED 4400/3 -6.917782 0.570788 4434.280520 17.139477 7547.693692 0.00000219 up 1.15037537e-04 P1 (1) liquid liquid liquid 1.15545952e-04 1.14529121e-04 Both original halves agree 11300 RESOLVED 4400/4 -6.902129 0.560273 4352.592790 16.980216 8106.226425 0.00001893 up 5.99117705e-05 P1 (1) liquid liquid liquid 5.93799042e-05 6.04436369e-05 Both original halves agree 11400 RESOLVED 500/1 -7.843504 0.065041 505.282500 16.056258 -1257.219835 0.00000025 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 7, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/323e507b-dfdb-492e-8f1f-f9835340d375/Si4O8/Dir_lammps/cost_table.out Collected 44 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 44 Total wall time = 2:49:46 Total seconds = 10186 Total GPU hours = 2.83 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3880.11519925712 STD_LMP = 107.60770439731758 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.28788521 PBE_energy_eV_per_atom = -7.30435186 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.92566360e-02 eV/atom SEM_PBE_solid = 1.91663970e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.08911677 PBE_energy_eV_per_atom = -7.11218962 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.26319745e-02 eV/atom SEM_PBE_liquid = 1.14179653e-02 eV/atom DH_LMP_raw_PBE = 0.19876844 eV/atom DH_LMP_PBE = 0.19876844 eV/atom DH_PBE = 0.19216224 eV/atom STD_DH_LMP_PBE = 2.30300849e-02 eV/atom STD_DH_PBE = 2.23096550e-02 eV/atom COV_DH_PBE_LMP = 5.12427649e-04 (eV/atom)^2 DH_raw_PBE = 0.19216224 eV/atom MT_PBE = 3751.15699487 K STD_PBE = 108.76324496 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3880.11519925712 STD_LMP = 107.60770439731758 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.28788521 R2SCAN_energy_eV_per_atom = -9.26093631 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.92566360e-02 eV/atom SEM_R2SCAN_solid = 1.95901172e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.08911677 R2SCAN_energy_eV_per_atom = -9.04977605 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.26319745e-02 eV/atom SEM_R2SCAN_liquid = 1.40224940e-02 eV/atom DH_LMP_raw_R2SCAN = 0.19876844 eV/atom DH_LMP_R2SCAN = 0.19876844 eV/atom DH_R2SCAN = 0.21116026 eV/atom STD_DH_LMP_R2SCAN = 2.30300849e-02 eV/atom STD_DH_R2SCAN = 2.40915552e-02 eV/atom COV_DH_R2SCAN_LMP = 5.50504026e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.21116026 eV/atom MT_R2SCAN = 4122.01323676 K STD_R2SCAN = 128.93608250 K === DFT corrections end ===