======================================================================================================= 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 10.035106000000001 7.9115640000000003 0.0000000000000000 -5.0175530000000004 7.9115640000000003 10.035106000000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.779 9.368 10.035 90.000 90.000 84.131 In UNIT-cell, number of atoms: 8 12 total: 20 Inverse Matrix is: -0.0000000000000000 0.0000000000000000 9.9650168119798613E-002 6.6433445413199080E-002 -6.6433445413199080E-002 0.0000000000000000 4.2132419498007390E-002 8.4264838996014779E-002 -0.0000000000000000 In SUPER-cell, number of atoms: 48 72 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/b8a5621a-389a-4a7a-9ac5-e1ec40965198/Os8C12/Dir_lammps ['Os', 'C'] elements: ['Os', 'C'] counts: [48, 72] 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 = 109550.0749 Pressure trial 2: scale=1.01 Pressure = 48310.1575 Pressure trial 3: scale=1.02 Pressure = 16536.8191 Pressure trial 4: scale=1.03 Pressure = -29115.47383 Pressure trial 5: scale=1.0250000000000001 Pressure = -3723.05158 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=1.0250000000000001 Pressure = 14725.1726 Pressure trial 2: scale=1.0350000000000001 Pressure = -16337.7315 Pressure trial 3: scale=1.0300000000000002 Pressure = -2825.39582 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=1.0300000000000002 Pressure = 36182.43571 Pressure trial 2: scale=1.0400000000000003 Pressure = -6496.0536 Pressure trial 3: scale=1.0350000000000004 Pressure = 11408.7528 Pressure trial 4: scale=1.0375000000000003 Pressure = 12382.1445 Pressure trial 5: scale=1.0400000000000003 Pressure = 741.7466 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=1.0400000000000003 Pressure = 22845.40494 Pressure trial 2: scale=1.0500000000000003 Pressure = -2490.74966 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 3, '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: 1514.7393730000001 7254.7146987502565 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/1, step_param=1000 Pressure trial 1: scale=1.0500000000000003 Pressure = -18982.849711 Pressure trial 2: scale=1.0450000000000004 Pressure = -1123.3614 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 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': 4, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1771.8571099999999 6952.1952614321053 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/1, step_param=1000 Pressure trial 1: scale=1.0500000000000003 Pressure = -5353.97502 Pressure trial 2: scale=1.0450000000000004 Pressure = -5910.8512 Pressure trial 3: scale=1.0400000000000005 Pressure = 23331.6141 Pressure trial 4: scale=1.0425000000000004 Pressure = -4136.4195 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 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: 1793.5516874999998 6991.3263567566974 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/2, step_param=1100 Pressure trial 1: scale=1.0450000000000004 Pressure = -10718.060736 Pressure trial 2: scale=1.0400000000000005 Pressure = 21584.6638 Pressure trial 3: scale=1.0425000000000004 Pressure = 7075.0351 Pressure trial 4: scale=1.0450000000000004 Pressure = -7401.3425 Pressure trial 5: scale=1.0437500000000004 Pressure = 6834.06 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/3, step_param=1200 Pressure trial 1: scale=1.0437500000000004 Pressure = 1327.96519 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/4, step_param=1300 Pressure trial 1: scale=1.0437500000000004 Pressure = -6892.0938 Pressure trial 2: scale=1.0387500000000005 Pressure = 9599.7762 Pressure trial 3: scale=1.0412500000000005 Pressure = 3230.812 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1875, 1875, 4 Adaptive temp step = 100 1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/2, step_param=1100 Pressure trial 1: scale=1.0425000000000004 Pressure = 7161.26819 Pressure trial 2: scale=1.0525000000000004 Pressure = -19655.905486 Pressure trial 3: scale=1.0475000000000005 Pressure = -10592.21697 Pressure trial 4: scale=1.0425000000000006 Pressure = -5440.92677 Pressure trial 5: scale=1.0375000000000008 Pressure = 17931.1651 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/3, step_param=1200 Pressure trial 1: scale=1.0375000000000008 Pressure = 26814.0369 Pressure trial 2: scale=1.0475000000000008 Pressure = -3687.5535 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/4, step_param=1300 Pressure trial 1: scale=1.0475000000000008 Pressure = -8012.14133 Pressure trial 2: scale=1.0425000000000009 Pressure = 3480.942 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 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: 1811.9775899477277 33.224836504507849 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 0 4 4 2000 0 1 1 current fit 1 1811.9775899477277 33.224836504507849 possibilities: current fit 0 1811.9775899477277 33.224836504507849 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 -8.980074 0.129070 1002.707179 11.309466 10842.419454 -0.00000167 down 2.36474397e-06 P1 (1) solid solid solid 2.96369181e-06 1.46150342e-06 Both original halves agree 11100 RESOLVED 0.892494 0.893067 0.893470 1500/1 -8.936057 0.194397 1510.211125 11.864785 2464.159643 -0.00000282 down 1.76635835e-06 P1 (1) solid solid solid 1.66159698e-06 1.87111972e-06 Both original halves agree 21100 RESOLVED 0.870275 0.871621 0.876674 1750/1 -8.944136 0.225023 1748.138680 12.083638 -2577.513820 -0.00000324 down 2.74623765e-06 P1 (1) solid solid solid 2.12529432e-06 2.13432154e-06 Both original halves agree 51100 RESOLVED 0.871909 0.872480 0.869356 1750/2 -8.996879 0.226269 1757.820275 12.244778 -8508.909332 -0.00000268 down 2.80011729e-06 P1 (1) solid solid solid 2.65892986e-06 2.94130472e-06 Both original halves agree 71200 RESOLVED 0.875572 0.865120 0.861350 1750/3 -9.010851 0.228777 1777.301530 12.249855 6715.754134 -0.00000389 down 2.14727256e-06 P1 (1) solid solid solid 1.96639891e-06 2.32814622e-06 Both original halves agree 51300 RESOLVED 0.868013 0.860629 0.860177 1750/4 -8.989962 0.226827 1762.153045 11.950581 -9299.457481 -0.00000233 down 2.28570859e-06 P1 (1) solid solid solid 2.63732648e-06 1.93409071e-06 Both original halves agree 71400 RESOLVED 0.871736 0.872789 0.870317 1875/1 -8.824858 0.242329 1882.579715 12.145204 2655.598641 -0.00000291 down 1.34699828e-05 P1 (1) liquid liquid liquid 1.16536895e-05 1.04615313e-05 Both original halves agree 11100 RESOLVED 0.875212 0.875548 0.875007 1875/2 -8.803042 0.243872 1894.572605 12.120558 -5027.673556 -0.00000047 down 1.16461154e-05 P1 (1) liquid liquid liquid 1.17548185e-05 1.15374124e-05 Both original halves agree 11200 RESOLVED 0.873645 0.874370 0.876019 1875/3 -8.820521 0.241242 1874.138010 12.073418 -6798.087961 -0.00000690 down 7.58895215e-06 P1 (1) liquid liquid liquid 6.95863236e-06 8.21927193e-06 Both original halves agree 11300 RESOLVED 0.872300 0.873220 0.871857 1875/4 -8.843753 0.243319 1890.274740 12.117575 2941.143716 -0.00000754 down 1.43137302e-05 P1 (1) liquid liquid liquid 8.65789420e-06 1.97507575e-05 Both original halves agree 11400 RESOLVED 0.879904 0.871901 0.872372 2000/1 -8.811202 0.258244 2006.224445 12.180603 -7855.585876 -0.00000338 down 1.93248308e-05 P1 (1) liquid liquid liquid 1.79665352e-05 1.63661285e-05 Both original halves agree 11100 RESOLVED 0.876468 0.869118 0.867971 500/1 -9.001552 0.064252 499.158573 11.168783 -2784.805486 -0.00000283 down 3.72433255e-07 P1 (1) solid solid solid 2.96490684e-07 4.48375825e-07 Both original halves agree 11100 RESOLVED 0.903666 0.900969 0.901822 ====================================================================================================================================================== 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/b8a5621a-389a-4a7a-9ac5-e1ec40965198/Os8C12/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 51 Total wall time = 3:15:49 Total seconds = 11749 Total GPU hours = 3.26 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 6 MT_LMP = 1811.9775899477277 STD_LMP = 33.22483650450785 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.97745313 PBE_energy_eV_per_atom = -8.95141852 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.50190182e-02 eV/atom SEM_PBE_solid = 1.36871984e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.81649812 PBE_energy_eV_per_atom = -8.81298465 N_liquid_PBE = 2 SEM_lammps_liquid_PBE = 6.56250000e-05 eV/atom SEM_PBE_liquid = 5.50964375e-05 eV/atom DH_LMP_raw_PBE = 0.16095500 eV/atom DH_LMP_PBE = 0.16095500 eV/atom DH_PBE = 0.13843388 eV/atom STD_DH_LMP_PBE = 1.50191616e-02 eV/atom STD_DH_PBE = 1.36873093e-02 eV/atom COV_DH_PBE_LMP = 2.00853850e-04 (eV/atom)^2 DH_raw_PBE = 0.13843388 eV/atom MT_PBE = 1558.44230399 K STD_PBE = 43.82026508 K === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 1811.9775899477277 STD_LMP = 33.22483650450785 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===