======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -14.279774999999999 -6.2172489379008766E-015 13.991261999999999 -2.0000000002795559E-006 14.839974000000002 0.0000000000000000 -2.9999999995311555E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.280 13.991 14.840 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -1.4156853898824726E-008 0.0000000000000000 6.7385562804894397E-002 -1.0010407154720620E-008 7.1473180903909889E-002 2.9943890606764600E-017 -7.0029114604396786E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 180 total: 180 POSCAR_STRCT atoms = 180 Accepted radius = 14 with 180 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/eaa86b75-db46-4358-969c-b3871a0b2556/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [180] solid atom IDs: 1:180 liquid atom IDs: 181:360 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=3000 Pressure trial 1: scale=1.0 Pressure = 37684.4824 Pressure trial 2: scale=1.01 Pressure = 19228.47481 Pressure trial 3: scale=1.02 Pressure = 546.08328 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=3000 Pressure trial 1: scale=1.02 Pressure = 29100.3835 Pressure trial 2: scale=1.03 Pressure = 18429.2391 Pressure trial 3: scale=1.04 Pressure = 1120.169639 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 2 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3501.4505320407238 500 1 0 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 750/1, step_param=3000 Pressure trial 1: scale=1.02 Pressure = 16953.21403 Pressure trial 2: scale=1.03 Pressure = 881.318878 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3480.3954068214393 500 1 0 1 750 1 0 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/1, step_param=3000 Pressure trial 1: scale=1.03 Pressure = 5237.867145 Pressure trial 2: scale=1.04 Pressure = -4762.17601 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 2, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3491.2273237030131 500 1 0 1 750 1 0 1 875 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 750/2, step_param=3100 Pressure trial 1: scale=1.03 Pressure = 2799.647524 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=3200 Pressure trial 1: scale=1.03 Pressure = 2880.64157 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=3300 Pressure trial 1: scale=1.03 Pressure = 1631.495158 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 4 Adaptive temp step = 100 875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=3100 Pressure trial 1: scale=1.04 Pressure = -3766.16468 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=3200 Pressure trial 1: scale=1.04 Pressure = -12744.55958 Pressure trial 2: scale=1.0350000000000001 Pressure = -6573.75867 Pressure trial 3: scale=1.0300000000000002 Pressure = 749.321349 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=3300 Pressure trial 1: scale=1.0300000000000002 Pressure = 904.472614 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 811.72614406853529 34.189481758992962 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 current fit 1 811.72614406853529 34.189481758992962 possibilities: current fit 0 811.72614406853529 34.189481758992962 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 -3.472080 0.127759 991.141535 19.487077 -3240.340640 0.00000234 up 9.05839909e-05 P1 (1) liquid liquid liquid 8.21301403e-05 9.90378415e-05 Both original halves agree 13100 RESOLVED 500/1 -3.667064 0.063722 494.344870 17.062312 -525.657078 -0.00000514 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 13100 RESOLVED 750/1 -3.622223 0.097657 757.613674 17.511038 -1724.664912 -0.00001048 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 13100 RESOLVED 750/2 -3.632828 0.097107 753.347924 17.138511 9936.127760 -0.00001199 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 13200 RESOLVED 750/3 -3.623656 0.096455 748.289384 17.561832 -4579.440580 -0.00000442 down 2.97473289e-08 P1 (1) solid solid solid 6.07301166e-09 5.34216462e-08 Both original halves agree 23300 RESOLVED 750/4 -3.621751 0.096839 751.263278 17.311513 7518.751145 -0.00000955 down 6.07376247e-07 P1 (1) solid solid solid 3.59451417e-07 8.55301076e-07 Both original halves agree 13400 RESOLVED 875/1 -3.509085 0.112711 874.401640 18.813823 2763.544356 0.00000196 up 3.95943095e-05 P1 (1) liquid liquid liquid 4.61594500e-05 3.30291690e-05 Both original halves agree 13100 RESOLVED 875/2 -3.503212 0.112554 873.177389 18.969185 -540.495189 0.00000114 up 3.45447430e-05 P1 (1) liquid liquid liquid 3.46279678e-05 3.44615182e-05 Both original halves agree 13200 RESOLVED 875/3 -3.501107 0.112405 872.027666 18.987238 -140.104534 0.00000266 up 4.76939286e-05 P1 (1) liquid liquid liquid 5.42271817e-05 4.11606754e-05 Both original halves agree 23300 RESOLVED 875/4 -3.497970 0.112272 870.990893 19.128336 -2961.089860 0.00000286 up 4.95571219e-05 P1 (1) liquid liquid liquid 5.28939673e-05 4.62202764e-05 Both original halves agree 23400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/eaa86b75-db46-4358-969c-b3871a0b2556/Al/Dir_lammps/cost_table.out Collected 28 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 10 Total log files (incl. subruns) = 28 Total wall time = 2:28:06 Total seconds = 8886 Total GPU hours = 2.47 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 1 MT_LMP = 811.7261440685353 STD_LMP = 34.18948175899296 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.62968333 PBE_energy_eV_per_atom = -3.62957096 N_solid_PBE = 1 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 1 MT_LMP = 811.7261440685353 STD_LMP = 34.18948175899296 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.62968333 R2SCAN_energy_eV_per_atom = -6.59148033 N_solid_R2SCAN = 1 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 ===