======================================================================================================= 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: -7.0311820000000003 0.0000000000000000 -7.5729579999999999 -7.0311820000000003 0.0000000000000000 7.5729579999999999 0.0000000000000000 12.178364000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.334 10.334 12.178 90.000 90.000 94.249 In UNIT-cell, number of atoms: 18 6 total: 24 Inverse Matrix is: -7.1111798841219029E-002 -7.1111798841219029E-002 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.2112835517151567E-002 -6.6024398920474681E-002 6.6024398920474681E-002 0.0000000000000000 In SUPER-cell, number of atoms: 72 24 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/3568f8b3-5985-45eb-a2ba-1dda76b2cdeb/Cu18As6/Dir_lammps ['Cu', 'As'] elements: ['Cu', 'As'] counts: [72, 24] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = 34200.7771 Pressure trial 2: scale=1.01 Pressure = 7015.79352 Pressure trial 3: scale=1.02 Pressure = -14355.85616 Pressure trial 4: scale=1.0150000000000001 Pressure = -4809.49309 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=1.0150000000000001 Pressure = 26182.9765 Pressure trial 2: scale=1.0250000000000001 Pressure = 4469.64725 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 3498.6237636321125 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=1000 Pressure trial 1: scale=1.0150000000000001 Pressure = 9121.581703 Pressure trial 2: scale=1.0250000000000001 Pressure = -12055.3788 Pressure trial 3: scale=1.0200000000000002 Pressure = -3620.811921 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: 750/1 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 1, '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: 751.61731499999996 3477.0467007511452 500 1 0 1 750 0.5 0.5 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 625/1, step_param=1000 Pressure trial 1: scale=1.0200000000000002 Pressure = -6722.6162 Pressure trial 2: scale=1.0150000000000003 Pressure = 3042.128115 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 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=1000 Pressure trial 1: scale=1.0200000000000002 Pressure = 11394.264 Pressure trial 2: scale=1.0300000000000002 Pressure = -8211.35936 Pressure trial 3: scale=1.0250000000000004 Pressure = 2597.20602 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 5 trajectories Wrote phase_pred.csv: {'liquid': 2, 'solid': 2, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 750.09407099999999 3473.0403228159480 500 1 0 1 625 1 0 1 750 0.5 0.5 1 875 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 625/2, step_param=1100 Pressure trial 1: scale=1.0150000000000003 Pressure = 3299.909149 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 625/3, step_param=1200 Pressure trial 1: scale=1.0150000000000003 Pressure = 5438.32787 Pressure trial 2: scale=1.0250000000000004 Pressure = -16883.2484 Pressure trial 3: scale=1.0200000000000005 Pressure = -6828.72188 Pressure trial 4: scale=1.0150000000000006 Pressure = 5082.02755 Pressure trial 5: scale=1.0175000000000005 Pressure = -1217.93914 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 625/4, step_param=1300 Pressure trial 1: scale=1.0175000000000005 Pressure = -431.593068 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 750, 750, 4 Adaptive temp step = 100 750 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 750/2, step_param=1100 Pressure trial 1: scale=1.0200000000000002 Pressure = -480.215667 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: 750/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 9 trajectories Wrote phase_pred.csv: {'liquid': 2, 'solid': 5, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 745.32781399999999 2844.3749186494424 500 1 0 1 625 4 0 4 750 1 1 2 875 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 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.0200000000000002 Pressure = -679.191498 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 3/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=1300 Pressure trial 1: scale=1.0200000000000002 Pressure = 1380.636342 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: 750/4 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'liquid': 3, 'solid': 5, 'unresolved': 3} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 745.17385249999995 2837.0189262623389 500 1 0 1 625 4 0 4 750 1.5 2.5 4 875 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 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=1100 Pressure trial 1: scale=1.0250000000000004 Pressure = 1344.71814 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=1200 Pressure trial 1: scale=1.0250000000000004 Pressure = 4739.349811 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=1300 Pressure trial 1: scale=1.0250000000000004 Pressure = 128.569943 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 875, 875, 4 Adaptive temp step = 100 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'liquid': 6, 'solid': 5, 'unresolved': 3} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories === running MPFit === Melting temperature and std error: 736.78710032320066 34.795343225030024 500 1 0 1 625 4 0 4 750 1.5 2.5 4 875 0 4 4 1000 0 1 1 current fit 1 736.78710032320066 34.795343225030024 possibilities: current fit 0 736.78710032320066 34.795343225030024 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 -3.973857 0.129789 1009.347929 15.393794 -5578.907047 0.00000024 up 1.36934750e-05 P1 (1) liquid liquid liquid 1.71749815e-05 1.02119686e-05 Both original halves agree 11100 RESOLVED 500/1 -4.094550 0.064995 505.459590 14.481040 -171.494800 -0.00000065 down 5.52756121e-07 P1 (1) solid solid solid 0.00000000e+00 1.12530687e-06 Both original halves agree 11100 RESOLVED 625/1 -4.070082 0.080075 622.734053 14.596775 652.729232 0.00000011 up 1.71146942e-06 P1 (1) solid solid solid 7.31580618e-07 2.69135823e-06 Both original halves agree 21100 RESOLVED 625/2 -4.058867 0.080383 625.124707 14.716380 -924.792464 0.00000015 up 1.57380632e-06 P1 (1) solid solid solid 1.68415064e-06 1.46346200e-06 Both original halves agree 51200 RESOLVED 625/3 -4.074819 0.081254 631.896980 14.621353 1817.592677 -0.00000170 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 625/4 -4.077690 0.081203 631.505971 14.688837 1134.981198 -0.00000031 down 1.94019410e-07 P1 (1) solid solid solid 3.99702365e-07 0.00000000e+00 Both original halves agree 31400 RESOLVED 750/1 -4.022430 0.096605 751.280413 14.960251 -4298.558463 0.00000005 up 6.69207705e-06 P1 (1) unresolved unresolved unresolved 5.92190915e-06 7.46224495e-06 Motion lies between the solid and liquid cutoffs 81100 CONTINUE +10000 750/2 -4.029654 0.097398 757.451550 14.796741 8449.046677 0.00000007 up 3.95226201e-06 P1 (1) unresolved unresolved unresolved 3.01475942e-06 4.88976459e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 750/3 -4.021112 0.096308 748.975183 14.967137 -3621.711737 0.00000039 up 1.24410803e-05 P1 (1) liquid liquid liquid 1.14765712e-05 1.34055893e-05 Both original halves agree 41300 RESOLVED 750/4 -4.029990 0.096092 747.289734 14.993301 -3345.923530 0.00000001 up 6.24528182e-06 P1 (1) unresolved unresolved unresolved 4.81396165e-06 7.67660199e-06 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000 875/1 -3.991916 0.113637 883.738959 15.208572 -5032.237078 0.00000022 up 2.19295791e-05 P1 (1) liquid liquid liquid 2.44592729e-05 1.62870713e-05 Both original halves agree 31100 RESOLVED 875/2 -4.002617 0.113677 884.044457 15.053617 -897.549148 0.00000031 up 1.48307586e-05 P1 (1) liquid liquid liquid 1.87285114e-05 1.09330058e-05 Both original halves agree 11200 RESOLVED 875/3 -3.997865 0.113242 880.663262 15.135432 104.827777 0.00000039 up 1.48759719e-05 P1 (1) liquid liquid liquid 1.13042143e-05 1.84477295e-05 Both original halves agree 21300 RESOLVED 875/4 -4.004101 0.112446 874.477064 15.023696 2344.106528 -0.00000008 down 1.30361759e-05 P1 (1) liquid liquid liquid 1.22210596e-05 1.38512922e-05 Both original halves agree 11400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'liquid': 6, 'solid': 5, 'unresolved': 3} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/3568f8b3-5985-45eb-a2ba-1dda76b2cdeb/Cu18As6/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 41 Total wall time = 4:47:28 Total seconds = 17248 Total GPU hours = 4.79 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 736.7871003232007 STD_LMP = 34.795343225030024 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 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 = 0 MT_LMP = 736.7871003232007 STD_LMP = 34.795343225030024 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 ===