======================================================================================================= 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: -1.6549278068830002 1.6549278068829993 11.584494648181000 11.584494648181000 1.6549278068830002 1.6549278068830002 -1.6549278068830002 11.584494648181000 -1.6549278068830002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.819 11.819 11.819 91.124 88.877 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -1.3280350893019819E-002 8.3002193081373868E-002 -9.9602631697648641E-003 9.9602631697648641E-003 1.3280350893019819E-002 8.3002193081373868E-002 8.3002193081373868E-002 9.9602631697648641E-003 -1.3280350893019812E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/bcbe6236-cec3-44e0-a6ec-3009daf5b674/Ta/Dir_lammps ['Ta'] elements: ['Ta'] counts: [91] solid atom IDs: 1:91 liquid atom IDs: 92:182 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 = -7703.80599 Pressure trial 2: scale=0.995 Pressure = 15312.67936 Pressure trial 3: scale=0.9974999999999999 Pressure = 3677.180002 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 = 22716.4785 Pressure trial 2: scale=1.0074999999999998 Pressure = -26591.8795 Pressure trial 3: scale=1.0025 Pressure = -2903.110783 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 = 24101.94249 Pressure trial 2: scale=1.0125 Pressure = -22646.2453 Pressure trial 3: scale=1.0075 Pressure = -238.24725 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 = 40492.1006 Pressure trial 2: scale=1.0175 Pressure = -4193.10129 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 6619.7525280233249 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 = 32938.321 Pressure trial 2: scale=1.0275 Pressure = -7396.85964 Pressure trial 3: scale=1.0225000000000002 Pressure = 11737.36874 Pressure trial 4: scale=1.0250000000000001 Pressure = 1190.308014 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 9750.3041379932529 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=1.0250000000000001 Pressure = 29520.02274 Pressure trial 2: scale=1.0350000000000001 Pressure = -9581.627562 Pressure trial 3: scale=1.0300000000000002 Pressure = 9733.90752 Pressure trial 4: scale=1.0325000000000002 Pressure = -113.57741 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 14277.178891663096 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=1.0250000000000001 Pressure = 10061.78961 Pressure trial 2: scale=1.0350000000000001 Pressure = -24365.387 Pressure trial 3: scale=1.0300000000000002 Pressure = -7716.33362 Pressure trial 4: scale=1.0250000000000004 Pressure = 10712.90058 Pressure trial 5: scale=1.0275000000000003 Pressure = 1664.253918 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 6, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3278.7642790000000 13759.948979580742 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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=1.0275000000000003 Pressure = 12499.7356 Pressure trial 2: scale=1.0375000000000003 Pressure = -21390.98357 Pressure trial 3: scale=1.0325000000000004 Pressure = -3649.683672 Production: at most 8 blocks of 10000 steps, including the first 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 = -2456.470986 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 = -1607.756419 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 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 = 6395.618838 Pressure trial 2: scale=1.0425000000000002 Pressure = -24076.38719 Pressure trial 3: scale=1.0375000000000003 Pressure = -9320.94155 Pressure trial 4: scale=1.0325000000000004 Pressure = 6201.898094 Pressure trial 5: scale=1.0350000000000004 Pressure = -2426.52972 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 = 1487.24014 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 = 947.8502 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 Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2954.7657422790257 361.30057058696769 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 3 4 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 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=1.0250000000000001 Pressure = 970.519422 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=1.0250000000000001 Pressure = -689.25239 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=1.0250000000000001 Pressure = 767.220713 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 2800, 2800, 4 Adaptive temp step = 100 2800 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': 9, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3117.0027239098936 115.99177258639972 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 3600 0 4 4 current fit 1 3117.0027239098936 115.99177258639972 possibilities: current fit 0 3117.0027239098936 115.99177258639972 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 -11.745329 0.129978 1011.109888 18.717322 -1065.184464 -0.00000020 down 3.66421450e-09 P-1 (2) solid solid solid 2.64441137e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -11.678655 0.193414 1504.583390 18.985287 -6077.067930 0.00000051 up 0.00000000e+00 P1 (1) solid solid solid 1.25046736e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -11.555785 0.253383 1971.082705 19.289248 795.491860 0.00000131 up 7.45210272e-07 P1 (1) solid solid solid 5.70929405e-07 9.19491139e-07 Both original halves agree 11100 RESOLVED 2800/1 -11.471790 0.358321 2787.407475 19.388967 18756.413705 -0.00000839 down 0.00000000e+00 P1 (1) solid solid solid 1.48510634e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/2 -11.479045 0.359990 2800.388130 19.403065 16719.137100 -0.00000971 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2800/3 -11.477944 0.361103 2809.047500 19.435502 13099.222295 -0.00001480 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.79706098e-08 Both original halves agree 11300 RESOLVED 2800/4 -11.471687 0.362066 2816.543030 19.486710 10505.152180 -0.00001830 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 3200/1 -11.370878 0.408781 3179.937970 19.995792 -4644.682869 -0.00000854 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 3200/2 -11.108684 0.407539 3170.280460 20.830077 -3635.586770 0.00000576 up 3.35654030e-05 P1 (1) liquid liquid liquid 3.64087083e-05 3.07220976e-05 Both original halves agree 11200 RESOLVED 3200/3 -11.117287 0.402063 3127.676850 20.690228 3514.678467 0.00001176 up 3.67897164e-05 P1 (1) liquid liquid liquid 4.06513643e-05 3.29280685e-05 Both original halves agree 11300 RESOLVED 3200/4 -11.106221 0.401902 3126.428230 20.808931 -2463.589689 0.00000570 up 4.72426488e-05 P1 (1) liquid liquid liquid 3.95511501e-05 5.49341476e-05 Both original halves agree 11400 RESOLVED 3600/1 -11.025341 0.464092 3610.205580 21.251575 -12219.388160 0.00000803 up 3.98775853e-05 P1 (1) liquid liquid liquid 3.83927744e-05 4.13623963e-05 Both original halves agree 11100 RESOLVED 3600/2 -11.054346 0.460642 3583.369325 20.907274 5712.365097 -0.00000102 down 4.94635696e-05 P1 (1) liquid liquid liquid 4.90414837e-05 4.98856556e-05 Both original halves agree 21200 RESOLVED 3600/3 -11.033581 0.460114 3579.259455 21.011198 2304.691341 0.00000104 up 4.38747882e-05 P1 (1) liquid liquid liquid 4.20746483e-05 4.56749281e-05 Both original halves agree 21300 RESOLVED 3600/4 -11.029768 0.462954 3601.356920 21.263362 -10635.617210 0.00000656 up 5.01096073e-05 P1 (1) liquid liquid liquid 4.64475894e-05 5.37716252e-05 Both original halves agree 11400 RESOLVED 500/1 -11.800360 0.064212 499.507125 18.495949 1673.748109 0.00000013 up 0.00000000e+00 Im-3m (229) 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': 9, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/bcbe6236-cec3-44e0-a6ec-3009daf5b674/Ta/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 55 Total wall time = 3:44:34 Total seconds = 13474 Total GPU hours = 3.74 ==================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/bcbe6236-cec3-44e0-a6ec-3009daf5b674/Ta/Dir_lammps ['Ta'] elements: ['Ta'] counts: [91] solid atom IDs: 1:91 liquid atom IDs: 92:182 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 16 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3117.9528083723017 116.08978772085825 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 3600 0 4 4 current fit 1 3117.9528083723017 116.08978772085825 possibilities: current fit 0 3117.9528083723017 116.08978772085825 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 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 = -24036.2753 Pressure trial 2: scale=1.0275000000000005 Pressure = -7804.580773 Pressure trial 3: scale=1.0225000000000006 Pressure = 11723.36773 Pressure trial 4: scale=1.0250000000000006 Pressure = 1842.18236 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/2, step_param=1100 Pressure trial 1: scale=1.0250000000000006 Pressure = 7121.822116 Pressure trial 2: scale=1.0350000000000006 Pressure = -28802.7583 Pressure trial 3: scale=1.0300000000000007 Pressure = -11754.7392 Pressure trial 4: scale=1.0250000000000008 Pressure = 6853.923273 Pressure trial 5: scale=1.0275000000000007 Pressure = -2017.577208 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=1.0275000000000007 Pressure = 2668.78263 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/4, step_param=1300 Pressure trial 1: scale=1.0275000000000007 Pressure = -743.026316 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 8 Adaptive temp step = 100 3200 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/5, step_param=1400 Pressure trial 1: scale=1.0325000000000004 Pressure = -9835.684683 Pressure trial 2: scale=1.0275000000000005 Pressure = 8396.65846 Pressure trial 3: scale=1.0300000000000005 Pressure = -14.14107 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/6, step_param=1500 Pressure trial 1: scale=1.0300000000000005 Pressure = -3145.20802 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/7, step_param=1600 Pressure trial 1: scale=1.0300000000000005 Pressure = 2959.58956 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/8, step_param=1700 Pressure trial 1: scale=1.0300000000000005 Pressure = 2774.10809 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 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': 11, 'liquid': 13} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3008.7981200101749 81.556982976471843 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3000 2 2 4 3200 1 7 8 3600 0 4 4 current fit 1 3008.7981200101749 81.556982976471843 possibilities: current fit 1 3008.5362650358961 81.433034663866522 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 3008.6029867916127 81.526037405973369 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3009.2176714354523 81.291563361396172 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3008.9345925218563 81.656738221702739 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3009.1812694575574 81.405692897343755 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3008.9589183047538 81.478637039443782 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3009.5143926453138 80.596733559848616 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3009.7815904845638 80.364384791087645 2800.0000000000000 8.0000000000000000 0.0000000000000000 8 1 3033.3332691169826 58.019835920567026 2800.0000000000000 6.0000000000000000 2.0000000000000000 8 1 2925.5055313901039 121.61820345523049 3000.0000000000000 4.0000000000000000 4.0000000000000000 8 1 3003.3944103868212 71.047609079370389 3000.0000000000000 4.0000000000000000 4.0000000000000000 8 1 3003.5821106631438 71.186420497666788 3200.0000000000000 2.0000000000000000 14.000000000000000 16 1 3002.3992324480041 76.539446699953331 3200.0000000000000 4.0000000000000000 12.000000000000000 16 1 3028.4199057821043 103.98878084289997 3600.0000000000000 0.0000000000000000 8.0000000000000000 8 1 3010.3001383592541 74.396840594362914 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 3009.4771464810456 81.586332836851241 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3008.9982206388154 81.700739516333726 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3009.9970361196069 80.103290114156138 2400.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3015.5233902700675 71.655564918497106 2900.0000000000000 3.0000000000000000 1.0000000000000000 4 1 3011.9272011208773 65.778588406614389 3100.0000000000000 1.0000000000000000 3.0000000000000000 4 1 3000.0168444831006 77.086332029642875 3400.0000000000000 0.0000000000000000 4.0000000000000000 4 1 3008.8228923461938 71.536689576225811 === Find next job to run === next job: 8 MD duplicate(s) at 2800.0000000000000 K 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=1.0250000000000001 Pressure = 641.19523 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=1.0250000000000001 Pressure = 6365.516849 Pressure trial 2: scale=1.0350000000000001 Pressure = -25952.68586 Pressure trial 3: scale=1.0300000000000002 Pressure = -11514.79773 Pressure trial 4: scale=1.0250000000000004 Pressure = 8000.796498 Pressure trial 5: scale=1.0275000000000003 Pressure = -1755.14709 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=1.0275000000000003 Pressure = -1115.8614 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=1.0275000000000003 Pressure = -7115.58681 Pressure trial 2: scale=1.0225000000000004 Pressure = 16598.95685 Pressure trial 3: scale=1.0250000000000004 Pressure = 7274.77098 Pressure trial 4: scale=1.0275000000000003 Pressure = -2301.8123 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 28 trajectories Wrote phase_pred.csv: {'solid': 15, 'liquid': 13} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3033.6569104753626 57.849489413230117 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3000 2 2 4 3200 1 7 8 3600 0 4 4 current fit 1 3033.6569104753626 57.849489413230117 possibilities: current fit 1 3033.1609612357247 58.055981091281474 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 3033.2603708072247 57.844475382915981 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3033.5255578318483 57.885212815260196 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3033.5168651844251 57.932060479022390 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3033.2056412685479 57.945593003135009 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3033.2429417426838 58.031185283939998 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3033.3553027460312 58.100071141150103 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3033.1704329826039 58.052663349899007 2800.0000000000000 16.000000000000000 0.0000000000000000 16 1 3045.5150193492454 50.199687848375348 2800.0000000000000 12.000000000000000 4.0000000000000000 16 1 2953.0158463204889 82.253124194483789 3000.0000000000000 4.0000000000000000 4.0000000000000000 8 1 3022.7794517051771 50.480696150981075 3000.0000000000000 4.0000000000000000 4.0000000000000000 8 1 3022.6562539758829 50.684584979689511 3200.0000000000000 2.0000000000000000 14.000000000000000 16 1 3029.7258631820964 52.051869298913914 3200.0000000000000 4.0000000000000000 12.000000000000000 16 1 3068.5050660169850 60.293536547019116 3600.0000000000000 0.0000000000000000 8.0000000000000000 8 1 3031.8488301709258 56.187850458670724 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 3033.4436035866906 57.895618437714184 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3033.0647074543094 57.843456019806531 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3033.1845968330385 58.070207015656635 2400.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3033.7644645445694 57.521135438219694 2900.0000000000000 3.0000000000000000 1.0000000000000000 4 1 3024.9882971850793 55.361870858527709 3100.0000000000000 1.0000000000000000 3.0000000000000000 4 1 3025.7745518483653 50.740928879832737 3400.0000000000000 0.0000000000000000 4.0000000000000000 4 1 3029.4670072919653 54.556420543577588 === Find next job to run === next job: 8 MD duplicate(s) at 3000.0000000000000 K 3000, 3000, 8 Adaptive temp step = 100 3000 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/5, step_param=1400 Pressure trial 1: scale=1.0275000000000007 Pressure = -289.047281 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3000 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/6, step_param=1500 Pressure trial 1: scale=1.0275000000000007 Pressure = -2125.51183 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3000 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/7, step_param=1600 Pressure trial 1: scale=1.0275000000000007 Pressure = 660.94345 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3000 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/8, step_param=1700 Pressure trial 1: scale=1.0275000000000007 Pressure = -2546.085462 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3000 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 32 trajectories Wrote phase_pred.csv: {'solid': 18, 'liquid': 14} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3049.1316033138210 49.417609415880499 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3000 5 3 8 3200 1 7 8 3600 0 4 4 current fit 1 3049.1316033138210 49.417609415880499 possibilities: current fit 1 3049.6398924909781 49.465730428035066 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 -11.745329 0.129978 1011.109888 18.717322 -1065.184464 -0.00000020 down 3.66421450e-09 P-1 (2) solid solid solid 2.64441137e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -11.678655 0.193414 1504.583390 18.985287 -6077.067930 0.00000051 up 0.00000000e+00 P1 (1) solid solid solid 1.25046736e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -11.555785 0.253383 1971.082705 19.289248 795.491860 0.00000131 up 7.45210272e-07 P1 (1) solid solid solid 5.70929405e-07 9.19491139e-07 Both original halves agree 11100 RESOLVED 2800/1 -11.471790 0.358321 2787.407475 19.388967 18756.413705 -0.00000839 down 0.00000000e+00 P1 (1) solid solid solid 1.48510634e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/2 -11.479045 0.359990 2800.388130 19.403065 16719.137100 -0.00000971 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2800/3 -11.477944 0.361103 2809.047500 19.435502 13099.222295 -0.00001480 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.79706098e-08 Both original halves agree 11300 RESOLVED 2800/4 -11.471687 0.362066 2816.543030 19.486710 10505.152180 -0.00001830 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 2800/5 -11.471462 0.360710 2805.991105 19.453488 13404.191760 -0.00001583 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11500 RESOLVED 2800/6 -11.484108 0.360419 2803.730020 19.341321 19884.982515 -0.00001204 down 0.00000000e+00 P1 (1) solid solid solid 2.16058570e-08 0.00000000e+00 Both original halves agree 11600 RESOLVED 2800/7 -11.435208 0.362598 2820.680735 19.868539 -14130.543350 -0.00003199 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11700 RESOLVED 2800/8 -11.452352 0.354858 2760.469325 19.661681 505.132647 -0.00000782 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21800 RESOLVED 3000/1 -11.422860 0.386054 3003.144955 19.699050 6116.092016 -0.00001224 down 2.57857884e-07 P1 (1) solid solid solid 8.12980866e-08 4.34417682e-07 Both original halves agree 11100 RESOLVED 3000/2 -11.429137 0.383794 2985.565435 19.561316 15124.829905 -0.00000773 down 1.02692721e-07 P1 (1) solid solid solid 0.00000000e+00 2.84725152e-07 Both original halves agree 11200 RESOLVED 3000/3 -11.156476 0.389624 3030.917615 20.671039 -5122.187540 0.00000319 up 3.40696698e-05 P1 (1) liquid liquid liquid 2.89919683e-05 3.91473713e-05 Both original halves agree 31300 RESOLVED 3000/4 -11.163680 0.386684 3008.048615 20.525172 3664.262480 0.00000467 up 2.27099351e-05 P1 (1) liquid liquid liquid 2.15612407e-05 2.38586296e-05 Both original halves agree 21400 RESOLVED 3000/5 -11.417437 0.384298 2989.485660 19.764658 1601.222914 -0.00001167 down 1.50529238e-07 P1 (1) solid solid solid 6.22977790e-08 2.38760697e-07 Both original halves agree 21500 RESOLVED 3000/6 -11.373155 0.387449 3013.992725 20.173208 -22245.460500 -0.00002856 down 0.00000000e+00 P1 (1) solid solid solid 5.78941401e-07 0.00000000e+00 Both original halves agree 11600 RESOLVED 3000/7 -11.167825 0.379108 2949.110555 20.579848 -1035.835746 0.00000042 up 2.24346316e-05 P1 (1) liquid liquid liquid 2.29635928e-05 2.19056705e-05 Both original halves agree 31700 RESOLVED 3000/8 -11.418612 0.390228 3035.612875 19.818017 -3094.292846 -0.00002200 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11800 RESOLVED 3200/1 -11.370878 0.408781 3179.937970 19.995792 -4644.682869 -0.00000854 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 3200/2 -11.108684 0.407539 3170.280460 20.830077 -3635.586770 0.00000576 up 3.35654030e-05 P1 (1) liquid liquid liquid 3.64087083e-05 3.07220976e-05 Both original halves agree 11200 RESOLVED 3200/3 -11.117287 0.402063 3127.676850 20.690228 3514.678467 0.00001176 up 3.67897164e-05 P1 (1) liquid liquid liquid 4.06513643e-05 3.29280685e-05 Both original halves agree 11300 RESOLVED 3200/4 -11.106221 0.401902 3126.428230 20.808931 -2463.589689 0.00000570 up 4.72426488e-05 P1 (1) liquid liquid liquid 3.95511501e-05 5.49341476e-05 Both original halves agree 11400 RESOLVED 3200/5 -11.104031 0.413301 3215.101575 20.922136 -9640.389057 0.00000612 up 3.49228523e-05 P1 (1) liquid liquid liquid 3.91275246e-05 3.07181799e-05 Both original halves agree 11500 RESOLVED 3200/6 -11.105662 0.413778 3218.814565 20.893727 -6763.057320 0.00000806 up 3.83609463e-05 P1 (1) liquid liquid liquid 3.61243675e-05 4.05975250e-05 Both original halves agree 11600 RESOLVED 3200/7 -11.098593 0.409780 3187.710860 20.883383 -5468.245760 0.00001064 up 3.78863303e-05 P1 (1) liquid liquid liquid 3.23161032e-05 4.34565573e-05 Both original halves agree 11700 RESOLVED 3200/8 -11.129397 0.408475 3177.555445 20.680641 1417.578799 0.00001654 up 4.54205595e-05 P1 (1) liquid liquid liquid 4.48802735e-05 4.59608454e-05 Both original halves agree 11800 RESOLVED 3600/1 -11.025341 0.464092 3610.205580 21.251575 -12219.388160 0.00000803 up 3.98775853e-05 P1 (1) liquid liquid liquid 3.83927744e-05 4.13623963e-05 Both original halves agree 11100 RESOLVED 3600/2 -11.054346 0.460642 3583.369325 20.907274 5712.365097 -0.00000102 down 4.94635696e-05 P1 (1) liquid liquid liquid 4.90414837e-05 4.98856556e-05 Both original halves agree 21200 RESOLVED 3600/3 -11.033581 0.460114 3579.259455 21.011198 2304.691341 0.00000104 up 4.38747882e-05 P1 (1) liquid liquid liquid 4.20746483e-05 4.56749281e-05 Both original halves agree 21300 RESOLVED 3600/4 -11.029768 0.462954 3601.356920 21.263362 -10635.617210 0.00000656 up 5.01096073e-05 P1 (1) liquid liquid liquid 4.64475894e-05 5.37716252e-05 Both original halves agree 11400 RESOLVED 500/1 -11.800360 0.064212 499.507125 18.495949 1673.748109 0.00000013 up 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 32 trajectories Wrote phase_pred.csv: {'solid': 18, 'liquid': 14} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/bcbe6236-cec3-44e0-a6ec-3009daf5b674/Ta/Dir_lammps/cost_table.out Collected 103 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 32 Total log files (incl. subruns) = 103 Total wall time = 6:52:08 Total seconds = 24728 Total GPU hours = 6.87 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3049.131603313821 STD_LMP = 49.4176094158805 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.41788418 PBE_energy_eV_per_atom = -11.44365166 N_solid_PBE = 5 SEM_lammps_solid_PBE = 1.09868176e-02 eV/atom SEM_PBE_solid = 1.33296343e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.17039963 PBE_energy_eV_per_atom = -11.19426671 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 6.15286176e-03 eV/atom SEM_PBE_liquid = 6.61168178e-03 eV/atom DH_LMP_raw_PBE = 0.24748454 eV/atom DH_LMP_PBE = 0.24748454 eV/atom DH_PBE = 0.24938495 eV/atom STD_DH_LMP_PBE = 1.25923735e-02 eV/atom STD_DH_PBE = 1.48792973e-02 eV/atom COV_DH_PBE_LMP = 1.86243588e-04 (eV/atom)^2 DH_raw_PBE = 0.24938495 eV/atom MT_PBE = 3072.54559669 K STD_PBE = 59.59186331 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3049.131603313821 STD_LMP = 49.4176094158805 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.41788418 R2SCAN_energy_eV_per_atom = -48.18747470 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 1.09868176e-02 eV/atom SEM_R2SCAN_solid = 1.45388786e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.17039963 R2SCAN_energy_eV_per_atom = -47.92056386 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 6.15286176e-03 eV/atom SEM_R2SCAN_liquid = 6.83559958e-03 eV/atom DH_LMP_raw_R2SCAN = 0.24748454 eV/atom DH_LMP_R2SCAN = 0.24748454 eV/atom DH_R2SCAN = 0.26691084 eV/atom STD_DH_LMP_R2SCAN = 1.25923735e-02 eV/atom STD_DH_R2SCAN = 1.60656283e-02 eV/atom COV_DH_R2SCAN_LMP = 1.99875421e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.26691084 eV/atom MT_R2SCAN = 3288.47313320 K STD_R2SCAN = 67.62434093 K === DFT corrections end ===