======================================================================================================= 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: 11.193570150537070 6.4483730248524749 -8.1667337065160009E-003 7.4832833682004960 -12.933311978012650 1.2316494860704000E-002 11.193570150537070 6.4483730248524749 -8.1667337065160009E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.918 14.942 12.918 89.892 0.000 89.892 In UNIT-cell, number of atoms: 12 20 72 total: 104 Inverse Matrix is: -236002686541937.25 -0.0000000000000000 236002686541937.25 -1792248290091933.0 -0.0000000000000000 1792248290091933.0 -1.7386140733179986E+018 -0.0000000000000000 1.7386140733179986E+018 In SUPER-cell, number of atoms: 0 0 0 total: 0 POSCAR_STRCT atoms = 0 Too few atoms: 0 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: 11.193570150537070 6.4483730248524749 -8.1667337065160009E-003 7.4832833682004960 -12.933311978012650 1.2316494860704000E-002 11.193570150537070 6.4483730248524749 -8.1667337065160009E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.918 14.942 12.918 89.892 0.000 89.892 In UNIT-cell, number of atoms: 12 20 72 total: 104 Inverse Matrix is: -236002686541937.25 -0.0000000000000000 236002686541937.25 -1792248290091933.0 -0.0000000000000000 1792248290091933.0 -1.7386140733179986E+018 -0.0000000000000000 1.7386140733179986E+018 In SUPER-cell, number of atoms: 0 0 0 total: 0 POSCAR_STRCT atoms = 0 Too few atoms: 0 < 50. Increasing radius from 12 to 13 Generating solid with radius = 13 *** Generate a supercell from the current unitcell *** The supercell is: -6.6732965344539997E-003 -7.3033620991940001E-003 25.743332783083421 11.193570150537070 6.4483730248524749 -8.1667337065160009E-003 -7.4832833682004960 12.933311978012650 -1.2316494860704000E-002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 25.743 12.918 14.942 90.109 90.054 90.057 In UNIT-cell, number of atoms: 12 20 72 total: 104 Inverse Matrix is: 5.2728950520401547E-006 6.7003325517878298E-002 -3.3406941630230842E-002 4.0043345604770790E-005 3.8768508925047233E-002 5.7990287913883040E-002 3.8845021973835880E-002 2.8367481586559976E-005 7.7919065396104134E-006 In SUPER-cell, number of atoms: 24 40 144 total: 208 POSCAR_STRCT atoms = 208 Accepted radius = 13 with 208 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/47dd9116-95a1-4d12-93dc-4faecd471c7e/Na12U20Cl72/Dir_lammps ['Na', 'U', 'Cl'] elements: ['Na', 'U', 'Cl'] counts: [24, 40, 144] solid atom IDs: 1:208 liquid atom IDs: 209:416 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 = 27924.6149 Pressure trial 2: scale=1.01 Pressure = 19089.3931 Pressure trial 3: scale=1.02 Pressure = 11677.32758 Pressure trial 4: scale=1.03 Pressure = 5564.809918 Pressure trial 5: scale=1.04 Pressure = 548.097139 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=1.04 Pressure = 13259.95011 Pressure trial 2: scale=1.05 Pressure = 8452.91378 Pressure trial 3: scale=1.06 Pressure = 4973.92713 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 3498.0576954433432 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=1.04 Pressure = 8547.68684 Pressure trial 2: scale=1.05 Pressure = 4377.89587 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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': 2, 'solid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 511.99808600000000 3507.7821744012322 500 1 0 1 750 0 1 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 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=1.05 Pressure = -71.42807 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 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: 630.71474200000000 3491.9358665614723 500 1 0 1 625 1 0 1 750 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 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=1.05 Pressure = 161.84743 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: 625/2 is unresolved at its block limit. No further MD in this batch before fitting. 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 FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 630.55432150000001 3471.1937590137372 500 1 0 1 625 1.5 0.5 2 750 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 500/2, step_param=1100 Pressure trial 1: scale=1.04 Pressure = -560.172014 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 500/3, step_param=1200 Pressure trial 1: scale=1.04 Pressure = 689.74347 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 500/4, step_param=1300 Pressure trial 1: scale=1.04 Pressure = 252.27127 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 625, 625, 4 Adaptive temp step = 100 625 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 625/3, step_param=1200 Pressure trial 1: scale=1.05 Pressure = 923.1652 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 625/4, step_param=1300 Pressure trial 1: scale=1.05 Pressure = 1343.01889 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts 625, 625, 4 Adaptive temp step = 100 625 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts 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=1100 Pressure trial 1: scale=1.05 Pressure = 3445.29557 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.05 Pressure = 3576.23141 Production: at most 8 blocks of 10000 steps, including the first Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 7, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 661.04299334022073 36.945179035948158 500 4 0 4 625 3.5 0.5 4 750 0 4 4 1000 0 1 1 current fit 1 661.04299334022073 36.945179035948158 possibilities: current fit 0 661.04299334022073 36.945179035948158 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 -5.093802 0.127720 990.467466 33.277152 5578.906495 0.00000259 up 2.94786378e-05 P1 (1) liquid liquid liquid 1.69775849e-05 4.19796907e-05 Both original halves agree 11100 RESOLVED 500/1 -5.190818 0.064246 498.223860 29.654892 -1200.507530 0.00000047 up 5.09333264e-07 P1 (1) solid solid solid 0.00000000e+00 1.14885457e-06 Both original halves agree 11100 RESOLVED 500/2 -5.195942 0.064606 501.018232 29.800034 207.798861 -0.00000005 down 3.17254816e-07 P1 (1) solid solid solid 0.00000000e+00 5.64729199e-07 Both original halves agree 21200 RESOLVED 500/3 -5.189377 0.063789 494.682860 30.338389 -896.239939 0.00000079 up 8.02277912e-07 P1 (1) solid solid solid 2.32109889e-07 1.37244593e-06 Both original halves agree 11300 RESOLVED 500/4 -5.194447 0.064673 501.534549 30.208852 839.585823 0.00000016 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 625/1 -5.170036 0.080383 623.366589 31.882824 -212.898456 0.00000005 up 9.27753226e-07 P1 (1) solid solid solid 0.00000000e+00 1.98880854e-06 Both original halves agree 31100 RESOLVED 625/2 -5.153244 0.081033 628.411593 40.985561 -294.730513 0.00000017 up 1.61050581e-06 P1 (1) unresolved unresolved solid 4.48743303e-06 0.00000000e+00 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 625/3 -5.165861 0.079998 620.386627 32.183546 1160.205355 0.00000057 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 6.27068889e-07 Both original halves agree 21300 RESOLVED 625/4 -5.162809 0.080313 622.824148 33.529667 446.572992 0.00000076 up 5.55534666e-07 P1 (1) solid solid solid 3.51471841e-07 7.59597492e-07 Both original halves agree 21400 RESOLVED 750/1 -5.136646 0.096299 746.795515 34.908140 2694.384467 0.00000110 up 2.11447570e-05 P1 (1) liquid liquid liquid 2.58566901e-05 1.64328238e-05 Both original halves agree 21100 RESOLVED 750/2 -5.129266 0.095719 742.299146 38.669243 413.979736 0.00000077 up 1.55697763e-05 P1 (1) liquid liquid liquid 2.11267400e-05 1.00128126e-05 Both original halves agree 31200 RESOLVED 750/3 -5.131326 0.096787 750.580788 38.297051 582.457215 0.00000094 up 1.21824763e-05 P1 (1) liquid liquid liquid 1.02287342e-05 1.41362183e-05 Both original halves agree 31300 RESOLVED 750/4 -5.135485 0.096649 749.513288 35.149207 1591.632604 0.00000096 up 9.56465277e-06 P1 (1) liquid liquid liquid 9.64071690e-06 9.48858864e-06 Both original halves agree 21400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'liquid': 5, 'solid': 7, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/47dd9116-95a1-4d12-93dc-4faecd471c7e/Na12U20Cl72/Dir_lammps/cost_table.out Collected 33 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 33 Total wall time = 2:53:57 Total seconds = 10437 Total GPU hours = 2.90 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 661.0429933402207 STD_LMP = 36.94517903594816 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 = 661.0429933402207 STD_LMP = 36.94517903594816 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 ===