======================================================================================================= 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: -7.5277811600000000 1.1893330000000001E-002 8.5722606199999998 -1.1994500000000130E-002 13.002345590000001 0.0000000000000000 -7.5277811600000000 1.1893330000000001E-002 -8.5722606199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.408 13.002 11.408 89.905 97.424 89.905 In UNIT-cell, number of atoms: 2 6 total: 8 Inverse Matrix is: -6.6420731169546623E-002 1.2151094880115455E-004 -6.6420731169546623E-002 -6.1272287719060347E-005 7.6909312288405002E-002 -6.1272287719060347E-005 5.8327671330179430E-002 0.0000000000000000 -5.8327671330179430E-002 In SUPER-cell, number of atoms: 16 48 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/9a77b302-3ad4-405f-af54-050cfc2f4626/U2Cl6/Dir_lammps ['U', 'Cl'] elements: ['U', 'Cl'] counts: [16, 48] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 6491.04334 Pressure trial 2: scale=1.01 Pressure = -1007.078376 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=1.01 Pressure = 24459.96228 Pressure trial 2: scale=1.02 Pressure = 18452.96849 Pressure trial 3: scale=1.03 Pressure = 12047.22311 Pressure trial 4: scale=1.04 Pressure = 7201.29557 Pressure trial 5: scale=1.05 Pressure = 3113.64609 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 3485.1700443830314 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=1.01 Pressure = 14633.6091 Pressure trial 2: scale=1.02 Pressure = 8934.34206 Pressure trial 3: scale=1.03 Pressure = 4994.690159 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 3483.8216077140237 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=1000 Pressure trial 1: scale=1.03 Pressure = 8492.87236 Pressure trial 2: scale=1.04 Pressure = 5317.95923 Pressure trial 3: scale=1.05 Pressure = 3006.21428 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: 875/1 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 1, '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: 872.74197999999990 2866.1959494438947 500 1 0 1 750 1 0 1 875 0.5 0.5 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 next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 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=1100 Pressure trial 1: scale=1.03 Pressure = 5427.47651 Pressure trial 2: scale=1.04 Pressure = 1597.58318 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=1200 Pressure trial 1: scale=1.04 Pressure = 2440.52704 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=1300 Pressure trial 1: scale=1.04 Pressure = -41.96481 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; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=1100 Pressure trial 1: scale=1.05 Pressure = 1798.610719 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: 875/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'liquid': 1, '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: 872.29010800000015 2695.0595142074781 500 1 0 1 750 4 0 4 875 1 1 2 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 next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 875, 875, 4 Adaptive temp step = 100 875 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.05 Pressure = 2509.71097 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 4/4 usable completed; 1 genuinely resolved; no replacement attempts 875, 875, 4 Adaptive temp step = 100 875 K: 4/4 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 4 Adaptive temp step = 100 1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/2, step_param=1100 Pressure trial 1: scale=1.05 Pressure = 5591.40158 Pressure trial 2: scale=1.06 Pressure = 1389.71231 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/3, step_param=1200 Pressure trial 1: scale=1.06 Pressure = 1064.34847 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/4, step_param=1300 Pressure trial 1: scale=1.06 Pressure = 1124.32893 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 4 Adaptive temp step = 100 875 K: 4/4 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'liquid': 4, 'solid': 6, 'unresolved': 3} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories === running MPFit === Melting temperature and std error: 894.78613648474720 58.598750606961545 500 1 0 1 750 4 0 4 875 2.5 1.5 4 1000 0 4 4 current fit 1 894.78613648474720 58.598750606961545 possibilities: current fit 0 894.78613648474720 58.598750606961545 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 937.50000000000000 K next job: 8 MD duplicate(s) at 875.00000000000000 K 937, 937, 4 Adaptive temp step = 100 937 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 937/1, step_param=1000 Pressure trial 1: scale=1.05 Pressure = 5428.825286 Pressure trial 2: scale=1.06 Pressure = 2747.02045 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 937 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 937/2, step_param=1100 Pressure trial 1: scale=1.06 Pressure = 813.309487 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 937 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 937/3, step_param=1200 Pressure trial 1: scale=1.06 Pressure = 303.48338 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 937 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 937/4, step_param=1300 Pressure trial 1: scale=1.06 Pressure = 96.414159 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 937 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 8 Adaptive temp step = 100 875 K: 4/8 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 875/5, step_param=1400 Pressure trial 1: scale=1.05 Pressure = 316.573255 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 5/8 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/6, step_param=1500 Pressure trial 1: scale=1.05 Pressure = 2391.32973 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 6/8 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/7, step_param=1600 Pressure trial 1: scale=1.05 Pressure = 1623.65441 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 7/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 875/8, step_param=1700 Pressure trial 1: scale=1.05 Pressure = 657.797525 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 875 K: 8/8 usable completed; 5 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 21 trajectories Wrote phase_pred.csv: {'liquid': 11, 'solid': 7, 'unresolved': 3} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories ERROR: Invalid target: 937.50000000000000 4 NEEDS REVIEW: Usable trajectory targets were not met after the scheduler returned. Do not wait on capped trajectories or refit unchanged results. Stopped: UpdateJob failed (exit 1). === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/9a77b302-3ad4-405f-af54-050cfc2f4626/U2Cl6/Dir_lammps ['U', 'Cl'] elements: ['U', 'Cl'] counts: [16, 48] solid atom IDs: 1:64 liquid atom IDs: 65:128 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 4/1 usable completed; 4 genuinely resolved; no replacement attempts Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 21 trajectories Wrote phase_pred.csv: {'liquid': 11, 'solid': 7, '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: 844.01321950261740 44.993236988939181 500 1 0 1 750 4 0 4 875 2.5 5.5 8 937 1 3 4 1000 0 4 4 current fit 1 844.01321950261740 44.993236988939181 possibilities: current fit 1 843.69336300373868 44.801058483831341 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 -5.665333 0.128282 1000.245539 46.828150 536.353102 0.00000002 up 1.36825879e-05 P1 (1) liquid liquid liquid 1.06591522e-05 1.67060236e-05 Both original halves agree 41100 RESOLVED 1000/2 -5.661077 0.126670 987.681877 41.275984 -198.086271 0.00000035 up 4.29782532e-05 P1 (1) liquid liquid liquid 3.06287153e-05 5.53277911e-05 Both original halves agree 21200 RESOLVED 1000/3 -5.656892 0.129568 1010.271641 36.107665 3932.819659 0.00000184 up 2.04692463e-05 P1 (1) liquid liquid liquid 1.66167949e-05 2.34674935e-05 Both original halves agree 11300 RESOLVED 1000/4 -5.664476 0.128675 1003.309813 36.247157 2283.805484 0.00000247 up 2.11919982e-05 P1 (1) liquid liquid liquid 1.81403200e-05 2.42436765e-05 Both original halves agree 11400 RESOLVED 500/1 -5.819350 0.064721 504.642580 26.905152 133.396021 0.00000007 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 750/1 -5.718377 0.096054 748.958189 39.149627 605.700456 0.00000042 up 4.92933182e-07 P1 (1) solid solid solid 1.55001612e-06 0.00000000e+00 Both original halves agree 31100 RESOLVED 750/2 -5.715275 0.094603 737.641404 38.938544 -566.799929 0.00000054 up 2.68043034e-06 P1 (1) solid solid solid 2.98696419e-06 2.37389649e-06 Both original halves agree 21200 RESOLVED 750/3 -5.722864 0.094947 740.327559 41.761042 102.343916 0.00000010 up 2.17051351e-06 P1 (1) solid solid solid 1.84137160e-06 2.49965542e-06 Both original halves agree 61300 RESOLVED 750/4 -5.717428 0.095438 744.157413 34.040455 3315.891138 -0.00000128 down 6.97322581e-07 P1 (1) solid solid solid 7.14174284e-07 6.80470877e-07 Both original halves agree 11400 RESOLVED 875/1 -5.702588 0.112096 874.039888 47.267505 710.183174 -0.00000014 down 2.93195020e-06 P1 (1) unresolved unresolved solid 3.81066845e-06 2.05323194e-06 Motion lies between the solid and liquid cutoffs 81100 CONTINUE +10000 875/2 -5.692085 0.112337 875.922386 43.521405 850.531019 0.00000013 up 3.46601274e-06 P1 (1) unresolved unresolved solid 5.91322895e-06 1.01879652e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 875/3 -5.690053 0.111112 866.366725 44.986498 236.528375 -0.00000004 down 3.72873673e-06 P1 (1) unresolved solid unresolved 2.47938873e-06 4.97808473e-06 Motion lies between the solid and liquid cutoffs 81300 CONTINUE +10000 875/4 -5.689343 0.111601 870.179818 43.856615 435.209542 0.00000041 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.53244770e-06 Both original halves agree 51400 RESOLVED 875/5 -5.683371 0.109812 856.232480 39.683461 973.864882 0.00000110 up 1.18374833e-05 P1 (1) liquid liquid liquid 1.24746198e-05 1.12003468e-05 Both original halves agree 21500 RESOLVED 875/6 -5.687639 0.114407 892.057117 41.521857 -1362.265727 0.00000077 up 1.08017669e-05 P1 (1) liquid liquid liquid 9.40602469e-06 1.21975092e-05 Both original halves agree 31600 RESOLVED 875/7 -5.698816 0.111151 866.672039 47.027302 1451.278763 0.00000002 up 1.27461088e-05 P1 (1) liquid liquid liquid 1.42399597e-05 1.12522579e-05 Both original halves agree 61700 RESOLVED 875/8 -5.689894 0.113814 887.432838 35.068279 3378.234307 0.00000224 up 1.86651506e-05 P1 (1) liquid liquid liquid 1.67336974e-05 2.05966039e-05 Both original halves agree 11800 RESOLVED 937/1 -5.675477 0.120692 941.064828 44.256116 637.365030 -0.00000015 down 1.19803706e-05 P1 (1) liquid liquid liquid 1.06853724e-05 1.32753689e-05 Both original halves agree 41100 RESOLVED 937/2 -5.679232 0.119906 934.938309 41.633086 -1180.395875 0.00000016 up 2.29592863e-07 P1 (1) solid solid solid 6.61393330e-07 0.00000000e+00 Both original halves agree 21200 RESOLVED 937/3 -5.687711 0.120847 942.274143 44.595650 1049.141989 0.00000010 up 1.39071679e-05 P1 (1) liquid liquid liquid 9.92423095e-06 1.78901048e-05 Both original halves agree 51300 RESOLVED 937/4 -5.673666 0.120307 938.066201 36.427723 3340.603518 0.00000155 up 2.22904191e-05 P1 (1) liquid liquid liquid 1.62801836e-05 2.83006546e-05 Both original halves agree 11400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 21 trajectories Wrote phase_pred.csv: {'liquid': 11, 'solid': 7, 'unresolved': 3} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/9a77b302-3ad4-405f-af54-050cfc2f4626/U2Cl6/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 54 Total wall time = 14:51:35 Total seconds = 53495 Total GPU hours = 14.86 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE+U N rows with PBE energy = 12 MT_LMP = 844.0132195026174 STD_LMP = 44.99323698893918 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.69551643 PBE_energy_eV_per_atom = -4.86191605 N_solid_PBE = 3 SEM_lammps_solid_PBE = 3.76529736e-03 eV/atom SEM_PBE_solid = 5.05470150e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.68907584 PBE_energy_eV_per_atom = -4.85448008 N_liquid_PBE = 9 SEM_lammps_liquid_PBE = 3.98223345e-03 eV/atom SEM_PBE_liquid = 4.19902434e-03 eV/atom DH_LMP_raw_PBE = 0.00644059 eV/atom DH_LMP_PBE = 0.00644059 eV/atom DH_PBE = 0.00743597 eV/atom STD_DH_LMP_PBE = 5.48047876e-03 eV/atom STD_DH_PBE = 6.57128699e-03 eV/atom COV_DH_PBE_LMP = 3.54192944e-05 (eV/atom)^2 Cp_solid_PBE = 1.56931704e-04 eV/atom/K Cp_liquid_PBE = 2.46769363e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.00743597 eV/atom MT_PBE = 974.45337881 K STD_PBE = 165.20868577 K === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 844.0132195026174 STD_LMP = 44.99323698893918 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 ===