======================================================================================================= 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 -0.0000000000000000 13.097184785060000 0.0000000000000000 -13.097184785060000 3.2742961962649999 13.097184785060000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.097 13.500 13.097 90.000 90.000 75.964 In UNIT-cell, number of atoms: 8 24 total: 32 Inverse Matrix is: -0.0000000000000000 0.0000000000000000 7.6352286114242135E-002 1.9088071528560534E-002 -7.6352286114242135E-002 0.0000000000000000 7.6352286114242135E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 96 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/b3c5e422-54c8-44f9-9fab-187397ef0864/Mo8Ta24/Dir_lammps ['Mo', 'Ta'] elements: ['Mo', 'Ta'] counts: [32, 96] solid atom IDs: 1:128 liquid atom IDs: 129:256 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 = -6912.5119 Pressure trial 2: scale=0.995 Pressure = 16397.98246 Pressure trial 3: scale=0.9974999999999999 Pressure = 4589.65415 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=0.9974999999999999 Pressure = 23390.3489 Pressure trial 2: scale=1.0074999999999998 Pressure = -26485.7987 Pressure trial 3: scale=1.0025 Pressure = -2223.53069 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=1.0025 Pressure = 23176.51847 Pressure trial 2: scale=1.0125 Pressure = -25840.4956 Pressure trial 3: scale=1.0075 Pressure = -1887.724324 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=1.0075 Pressure = 47302.41 Pressure trial 2: scale=1.0175 Pressure = -96.46818 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.1395473357934 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0175 Pressure = 35364.49963 Pressure trial 2: scale=1.0275 Pressure = -2529.586678 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 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': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9730.0885364742207 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0275 Pressure = 23073.3242 Pressure trial 2: scale=1.0375 Pressure = -14424.215119 Pressure trial 3: scale=1.0325000000000002 Pressure = 4210.30517 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 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': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2891.4451080000003 14263.605058115012 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0275 Pressure = 7842.10203 Pressure trial 2: scale=1.0375 Pressure = -27374.06864 Pressure trial 3: scale=1.0325000000000002 Pressure = -13327.9849 Pressure trial 4: scale=1.0275000000000003 Pressure = 7254.63438 Pressure trial 5: scale=1.0300000000000002 Pressure = -3756.790488 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2889.2136659999996 14386.232772000216 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0275 Pressure = -4957.65393 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0275 Pressure = -1116.39452 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0275 Pressure = 4709.042006 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0300000000000002 Pressure = 6123.04357 Pressure trial 2: scale=1.0400000000000003 Pressure = -29347.50605 Pressure trial 3: scale=1.0350000000000004 Pressure = -12027.698932 Pressure trial 4: scale=1.0300000000000005 Pressure = 5436.66374 Pressure trial 5: scale=1.0325000000000004 Pressure = -5553.51771 Production: at most 8 blocks of 10000 steps, including the first = 2889.2136659999996 STD_LMP = 14386.232772000216 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 = 2889.2136659999996 STD_LMP = 14386.232772000216 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 === Completed! Phase: liquid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0325000000000004 Pressure = 1785.6116 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0325000000000004 Pressure = -1163.386285 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: 3200/4 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4, '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: 3136.8747742806413 296.04754720460636 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0.5 3.5 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0325000000000002 Pressure = 9363.30216 Pressure trial 2: scale=1.0425000000000002 Pressure = -19257.716797 Pressure trial 3: scale=1.0375000000000003 Pressure = -5414.57374 Pressure trial 4: scale=1.0325000000000004 Pressure = 7742.61682 Pressure trial 5: scale=1.0350000000000004 Pressure = 2098.930808 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0350000000000004 Pressure = 1959.74749 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0350000000000004 Pressure = 2368.07808 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3600, 3600, 4 Adaptive temp step = 100 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 3081.2716539757143 107.22520115240923 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0.5 3.5 4 3600 0 4 4 current fit 1 3081.2716539757143 107.22520115240923 possibilities: current fit 0 3081.2716539757143 107.22520115240923 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 -11.566221 0.128470 997.782802 17.996963 -1241.719516 0.00000009 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -11.497012 0.190389 1478.690005 18.260199 -8551.052426 0.00000167 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -11.431784 0.258805 2010.050560 18.321903 5464.205423 -0.00000191 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 9.10720772e-10 Both original halves agree 11100 RESOLVED 2800/1 -11.186508 0.355911 2764.245900 19.091662 -1492.792790 -0.00002238 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/2 -11.256117 0.364735 2832.779535 18.811262 6513.717819 -0.00002384 down 1.41022246e-07 P1 (1) solid solid solid 6.19508483e-08 2.19027689e-07 Both original halves agree 11200 RESOLVED 2800/3 -11.253582 0.365589 2839.409240 18.928867 -4393.052817 -0.00003297 down 0.00000000e+00 P1 (1) solid solid solid 9.79059789e-08 0.00000000e+00 Both original halves agree 11300 RESOLVED 2800/4 -11.236055 0.364997 2834.813540 18.968130 -4010.892201 -0.00003379 down 0.00000000e+00 P1 (1) solid solid solid 1.57620044e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED 3200/1 -10.821997 0.409781 3182.632365 20.363220 -10640.350725 0.00001309 up 5.08790982e-05 P1 (1) liquid liquid liquid 3.79994641e-05 6.04616855e-05 Both original halves agree 11100 RESOLVED 3200/2 -10.851717 0.408763 3174.726865 20.169056 -4038.559929 0.00001305 up 3.18485142e-05 P1 (1) liquid liquid liquid 2.41739946e-05 3.95230337e-05 Both original halves agree 11200 RESOLVED 3200/3 -10.840263 0.409183 3177.989830 20.151826 2018.678785 0.00000006 up 4.70008221e-05 P1 (1) liquid liquid liquid 4.39365080e-05 5.00651362e-05 Both original halves agree 41300 RESOLVED 3200/4 -10.856592 0.407830 3167.479455 20.063878 1063.976980 0.00000002 up 4.13239209e-05 P1 (1) unresolved unresolved unresolved 3.80171182e-05 4.19153609e-05 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000 3600/1 -10.761429 0.465656 3616.600335 20.644463 -14863.142490 0.00001083 up 5.18758259e-05 P1 (1) liquid liquid liquid 5.78221797e-05 4.59294722e-05 Both original halves agree 11100 RESOLVED 3600/2 -10.759939 0.469559 3646.908615 20.646529 -13518.734725 0.00000848 up 6.12909764e-05 P1 (1) liquid liquid liquid 6.07334331e-05 6.18485196e-05 Both original halves agree 11200 RESOLVED 3600/3 -10.794189 0.464270 3605.833980 20.254130 7256.253073 -0.00000121 down 6.45091076e-05 P1 (1) liquid liquid liquid 5.03890983e-05 6.77368814e-05 Both original halves agree 21300 RESOLVED 3600/4 -10.771650 0.467495 3630.878590 20.434434 -854.171774 0.00000001 up 7.01981011e-05 P1 (1) liquid liquid liquid 7.94186603e-05 6.09775418e-05 Both original halves agree 51400 RESOLVED 500/1 -11.623277 0.064554 501.368581 17.811469 1655.266792 0.00000015 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/b3c5e422-54c8-44f9-9fab-187397ef0864/Mo8Ta24/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 54 Total wall time = 2:35:25 Total seconds = 9325 Total GPU hours = 2.59 ==================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/b3c5e422-54c8-44f9-9fab-187397ef0864/Mo8Ta24/Dir_lammps ['Mo', 'Ta'] elements: ['Mo', 'Ta'] counts: [32, 96] solid atom IDs: 1:128 liquid atom IDs: 129:256 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: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3001.1105727874087 107.67735445488832 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 3 3 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0325000000000004 Pressure = -400.531621 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2996.8673203828853 105.21625975506976 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 4 4 current fit 1 2996.8673203828853 105.21625975506976 possibilities: current fit 0 2996.8673203828853 105.21625975506976 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 3000, 3000, 4 Adaptive temp step = 100 3000 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/1, step_param=1000 Pressure trial 1: scale=1.0325000000000004 Pressure = -10646.234084 Pressure trial 2: scale=1.0275000000000005 Pressure = 7220.07625 Pressure trial 3: scale=1.0300000000000005 Pressure = -2231.875978 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/2, step_param=1100 Pressure trial 1: scale=1.0300000000000005 Pressure = -1705.848226 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/3, step_param=1200 Pressure trial 1: scale=1.0300000000000005 Pressure = -2635.367199 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/4, step_param=1300 Pressure trial 1: scale=1.0300000000000005 Pressure = -6921.29169 Pressure trial 2: scale=1.0250000000000006 Pressure = 12055.27902 Pressure trial 3: scale=1.0275000000000005 Pressure = -846.333782 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2800, 2800, 8 Adaptive temp step = 100 2800 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/5, step_param=1400 Pressure trial 1: scale=1.0275 Pressure = -3962.17521 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/6, step_param=1500 Pressure trial 1: scale=1.0275 Pressure = -1468.6622 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/7, step_param=1600 Pressure trial 1: scale=1.0275 Pressure = -7511.41656 Pressure trial 2: scale=1.0225000000000002 Pressure = 15310.28492 Pressure trial 3: scale=1.0250000000000001 Pressure = 6351.519619 Pressure trial 4: scale=1.0275 Pressure = 400.233948 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/8, step_param=1700 Pressure trial 1: scale=1.0275 Pressure = -2790.84232 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 24 trajectories Wrote phase_pred.csv: {'solid': 15, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3040.2395139724927 48.310932838987107 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3000 3 1 4 3200 0 4 4 3600 0 4 4 current fit 1 3040.2395139724927 48.310932838987107 possibilities: current fit 0 3040.2395139724927 48.310932838987107 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 -11.566221 0.128470 997.782802 17.996963 -1241.719516 0.00000009 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -11.497012 0.190389 1478.690005 18.260199 -8551.052426 0.00000167 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -11.431784 0.258805 2010.050560 18.321903 5464.205423 -0.00000191 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 9.10720772e-10 Both original halves agree 11100 RESOLVED 2800/1 -11.186508 0.355911 2764.245900 19.091662 -1492.792790 -0.00002238 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/2 -11.256117 0.364735 2832.779535 18.811262 6513.717819 -0.00002384 down 1.41022246e-07 P1 (1) solid solid solid 6.19508483e-08 2.19027689e-07 Both original halves agree 11200 RESOLVED 2800/3 -11.253582 0.365589 2839.409240 18.928867 -4393.052817 -0.00003297 down 0.00000000e+00 P1 (1) solid solid solid 9.79059789e-08 0.00000000e+00 Both original halves agree 11300 RESOLVED 2800/4 -11.236055 0.364997 2834.813540 18.968130 -4010.892201 -0.00003379 down 0.00000000e+00 P1 (1) solid solid solid 1.57620044e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED 2800/5 -11.263223 0.359605 2792.933520 18.734132 12399.455905 -0.00002034 down 2.44325925e-07 P1 (1) solid solid solid 2.37088435e-07 2.40924615e-07 Both original halves agree 11500 RESOLVED 2800/6 -11.207374 0.370177 2875.043870 19.244094 -22135.832585 -0.00003534 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11600 RESOLVED 2800/7 -11.265326 0.358816 2786.810680 18.739800 11630.712595 -0.00002245 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11700 RESOLVED 2800/8 -11.268769 0.365330 2837.397450 18.743535 10511.642125 -0.00002899 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11800 RESOLVED 3000/1 -10.888392 0.383042 2974.961125 20.027567 -2716.364288 0.00001008 up 3.85167111e-05 P1 (1) liquid liquid liquid 3.34611467e-05 2.80777024e-05 Both original halves agree 11100 RESOLVED 3000/2 -11.146089 0.384665 2987.564935 19.209112 -2.933198 -0.00002170 down 6.33645337e-07 P1 (1) solid solid solid 0.00000000e+00 1.71309607e-06 Both original halves agree 11200 RESOLVED 3000/3 -11.199955 0.387097 3006.454055 19.021761 3186.730305 -0.00002897 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3000/4 -11.175553 0.391320 3039.256335 19.237946 -10765.420269 -0.00002916 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 3200/1 -10.821997 0.409781 3182.632365 20.363220 -10640.350725 0.00001309 up 5.08790982e-05 P1 (1) liquid liquid liquid 3.79994641e-05 6.04616855e-05 Both original halves agree 11100 RESOLVED 3200/2 -10.851717 0.408763 3174.726865 20.169056 -4038.559929 0.00001305 up 3.18485142e-05 P1 (1) liquid liquid liquid 2.41739946e-05 3.95230337e-05 Both original halves agree 11200 RESOLVED 3200/3 -10.840263 0.409183 3177.989830 20.151826 2018.678785 0.00000006 up 4.70008221e-05 P1 (1) liquid liquid liquid 4.39365080e-05 5.00651362e-05 Both original halves agree 41300 RESOLVED 3200/4 -10.852383 0.412345 3202.548385 20.088981 613.159355 0.00001737 up 3.68708512e-05 P1 (1) liquid liquid liquid 3.45254201e-05 3.92162824e-05 Both original halves agree 11400 RESOLVED 3600/1 -10.761429 0.465656 3616.600335 20.644463 -14863.142490 0.00001083 up 5.18758259e-05 P1 (1) liquid liquid liquid 5.78221797e-05 4.59294722e-05 Both original halves agree 11100 RESOLVED 3600/2 -10.759939 0.469559 3646.908615 20.646529 -13518.734725 0.00000848 up 6.12909764e-05 P1 (1) liquid liquid liquid 6.07334331e-05 6.18485196e-05 Both original halves agree 11200 RESOLVED 3600/3 -10.794189 0.464270 3605.833980 20.254130 7256.253073 -0.00000121 down 6.45091076e-05 P1 (1) liquid liquid liquid 5.03890983e-05 6.77368814e-05 Both original halves agree 21300 RESOLVED 3600/4 -10.771650 0.467495 3630.878590 20.434434 -854.171774 0.00000001 up 7.01981011e-05 P1 (1) liquid liquid liquid 7.94186603e-05 6.09775418e-05 Both original halves agree 51400 RESOLVED 500/1 -11.623277 0.064554 501.368581 17.811469 1655.266792 0.00000015 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 24 trajectories Wrote phase_pred.csv: {'solid': 15, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/b3c5e422-54c8-44f9-9fab-187397ef0864/Mo8Ta24/Dir_lammps/cost_table.out Collected 77 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 77 Total wall time = 3:55:29 Total seconds = 14129 Total GPU hours = 3.92 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 16 MT_LMP = 3040.2395139724927 STD_LMP = 48.31093283898711 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.23251428 PBE_energy_eV_per_atom = -11.27287551 N_solid_PBE = 11 SEM_lammps_solid_PBE = 1.32369023e-02 eV/atom SEM_PBE_solid = 1.22573719e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.85068539 PBE_energy_eV_per_atom = -10.90643689 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 1.30696274e-02 eV/atom SEM_PBE_liquid = 9.63178901e-03 eV/atom DH_LMP_raw_PBE = 0.38182888 eV/atom DH_LMP_PBE = 0.38182888 eV/atom DH_PBE = 0.36643863 eV/atom STD_DH_LMP_PBE = 1.86019016e-02 eV/atom STD_DH_PBE = 1.55889232e-02 eV/atom COV_DH_PBE_LMP = 2.84933847e-04 (eV/atom)^2 Cp_solid_PBE = 2.94218343e-04 eV/atom/K Cp_liquid_PBE = 3.08655762e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 305.45 K DH_raw_PBE = 0.36643863 eV/atom MT_PBE = 2917.69752465 K STD_PBE = 55.57703610 K === R2SCAN correction === N rows with R2SCAN energy = 16 MT_LMP = 3040.2395139724927 STD_LMP = 48.31093283898711 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.23251428 R2SCAN_energy_eV_per_atom = -42.61488445 N_solid_R2SCAN = 11 SEM_lammps_solid_R2SCAN = 1.32369023e-02 eV/atom SEM_R2SCAN_solid = 1.33184303e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.85068539 R2SCAN_energy_eV_per_atom = -42.21962247 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 1.30696274e-02 eV/atom SEM_R2SCAN_liquid = 9.97373238e-03 eV/atom DH_LMP_raw_R2SCAN = 0.38182888 eV/atom DH_LMP_R2SCAN = 0.38182888 eV/atom DH_R2SCAN = 0.39526198 eV/atom STD_DH_LMP_R2SCAN = 1.86019016e-02 eV/atom STD_DH_R2SCAN = 1.66389880e-02 eV/atom COV_DH_R2SCAN_LMP = 3.04322695e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.94218343e-04 eV/atom/K Cp_liquid_R2SCAN = 3.08655762e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 305.45 K DH_raw_R2SCAN = 0.39526198 eV/atom MT_R2SCAN = 3147.19794189 K STD_R2SCAN = 60.14261298 K === DFT corrections end ===