======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 5.6758074699999996 8.0268046500000008 9.8307878399999993 11.351614970000000 -8.0268046500000008 8.8817841970012523E-016 5.6758074699999996 8.0268046500000008 -9.8307878400000011 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.903 13.903 13.903 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.9364397445465620E-002 5.8728794890931239E-002 2.9364397445465627E-002 4.1527525355556934E-002 -4.1527525245808161E-002 4.1527525355556927E-002 5.0860623597792955E-002 0.0000000000000000 -5.0860623597792955E-002 In SUPER-cell, number of atoms: 108 108 total: 216 POSCAR_STRCT atoms = 216 Accepted radius = 14 with 216 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/093e6b71-4820-407e-afeb-f5f86ae76495/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [108, 108] solid atom IDs: 1:216 liquid atom IDs: 217:432 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Pressure trial 1: scale=1.0 Pressure = -4203.99785 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=1.0 Pressure = 15725.1212 Pressure trial 2: scale=1.01 Pressure = -42011.1053 Pressure trial 3: scale=1.0050000000000001 Pressure = -13615.9945 Pressure trial 4: scale=1.0000000000000002 Pressure = 15725.134 Pressure trial 5: scale=1.0025000000000002 Pressure = 1032.062966 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.0025000000000002 Pressure = 42790.0109 Pressure trial 2: scale=1.0125000000000002 Pressure = -9054.56185 Pressure trial 3: scale=1.0075000000000003 Pressure = 11843.39862 Pressure trial 4: scale=1.0100000000000002 Pressure = -4294.79514 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.0100000000000002 Pressure = 82128.7662 Pressure trial 2: scale=1.0200000000000002 Pressure = 28371.152841 Pressure trial 3: scale=1.0300000000000002 Pressure = -10972.914797 Pressure trial 4: scale=1.0250000000000004 Pressure = 8543.77313 Pressure trial 5: scale=1.0275000000000003 Pressure = 3574.936205 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 500, 500, 1 Adaptive temp step = 100 500 Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6624.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6608.0894283008411 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 Start running job (temp, id) 2800 1000 ... Pressure trial 1: scale=1.0275000000000003 Pressure = 49785.09646 Pressure trial 2: scale=1.0375000000000003 Pressure = 12468.286721 Pressure trial 3: scale=1.0475000000000003 Pressure = -23558.83788 Pressure trial 4: scale=1.0425000000000004 Pressure = -597.49655 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9717.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9728.1885920492114 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 Start running job (temp, id) 3600 1000 ... Pressure trial 1: scale=1.0425000000000004 Pressure = 29170.40538 Pressure trial 2: scale=1.0525000000000004 Pressure = 2298.36047 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12736.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12782.640268456085 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Pressure trial 1: scale=1.0525000000000004 Pressure = 26485.43608 Pressure trial 2: scale=1.0625000000000004 Pressure = -3428.477834 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17735.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17723.202938631632 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Pressure trial 1: scale=1.0625000000000004 Pressure = -9869.97404 Pressure trial 2: scale=1.0575000000000006 Pressure = 1264.857941 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16723.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16696.214605850284 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Pressure trial 1: scale=1.0575000000000006 Pressure = -3921.680568 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 4000 1200 ... Pressure trial 1: scale=1.0575000000000006 Pressure = -8355.06988 Pressure trial 2: scale=1.0525000000000007 Pressure = 12104.73225 Pressure trial 3: scale=1.0550000000000006 Pressure = 2250.86982 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 4000 1300 ... Pressure trial 1: scale=1.0550000000000006 Pressure = 7118.631235 Pressure trial 2: scale=1.0650000000000006 Pressure = -24071.11256 Pressure trial 3: scale=1.0600000000000007 Pressure = -5375.030284 Pressure trial 4: scale=1.0550000000000008 Pressure = 8548.05028 Pressure trial 5: scale=1.0575000000000008 Pressure = -2884.973467 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Pressure trial 1: scale=1.0625000000000004 Pressure = -2094.54556 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 4400 1200 ... Pressure trial 1: scale=1.0625000000000004 Pressure = -5985.812042 Pressure trial 2: scale=1.0575000000000006 Pressure = 6485.75772 Pressure trial 3: scale=1.0600000000000005 Pressure = 1381.10925 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 4400 1300 ... Pressure trial 1: scale=1.0600000000000005 Pressure = 3802.809756 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4007.16 K Uncertainty = 1148.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4007.1561966164236 1167.1719716079756 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 3 1 4 4400 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Pressure trial 1: scale=1.0525000000000004 Pressure = 5988.48359 Pressure trial 2: scale=1.0625000000000004 Pressure = -26974.95463 Pressure trial 3: scale=1.0575000000000006 Pressure = -21260.12994 Pressure trial 4: scale=1.0525000000000007 Pressure = -192.14861 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3600 1200 ... Pressure trial 1: scale=1.0525000000000007 Pressure = -3767.399184 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3600 1300 ... Pressure trial 1: scale=1.0525000000000007 Pressure = 1338.83913 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4096.06 K Uncertainty = 155.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4095.3220629091070 154.02821083727042 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 3 1 4 4400 0 4 4 current fit 1 4095.3220629091070 154.02821083727042 possibilities: current fit 0 4095.3220629091070 154.02821083727042 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 -10.401332 0.129906 1007.331770 12.854820 -184.712388 0.00000019 up 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.308833 0.192003 1488.846800 13.051630 1211.537199 -0.00000013 down 8.85433254e-09 P1 (1) solid solid solid 7.04878577e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.166670 0.259127 2009.342460 13.211995 24281.375750 -0.00000789 down 9.83736543e-08 P1 (1) solid solid solid 1.80278496e-08 1.78719459e-07 Both original halves agree 11100 RESOLVED 2800/1 -10.083929 0.363371 2817.683745 13.533945 4223.933661 -0.00004441 down 1.19591368e-07 P1 (1) solid solid solid 3.07896990e-08 1.13482489e-07 Both original halves agree 11100 RESOLVED 3600/1 -9.959839 0.464455 3601.517415 13.694283 23322.230050 -0.00003371 down 1.99812821e-07 P1 (1) solid solid solid 0.00000000e+00 2.48978590e-07 Both original halves agree 21100 RESOLVED 3600/2 -9.950293 0.467846 3627.809265 13.895768 -766.043030 -0.00003338 down 0.00000000e+00 P1 (1) solid solid solid 5.48992244e-08 0.00000000e+00 Both original halves agree 21200 RESOLVED 3600/3 -9.962878 0.463349 3592.944190 13.690589 24982.361950 -0.00003062 down 2.34724616e-08 P1 (1) solid solid solid 3.08612954e-08 1.60836279e-08 Both original halves agree 21300 RESOLVED 3600/4 -9.973439 0.470782 3650.578690 13.742723 16148.714400 -0.00003050 down 1.27275707e-08 P1 (1) solid solid solid 3.15187993e-08 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -9.781873 0.517075 4009.550970 14.237970 9961.533927 -0.00001501 down 0.00000000e+00 P1 (1) solid solid solid 5.76198433e-08 0.00000000e+00 Both original halves agree 31100 RESOLVED 4000/2 -9.848004 0.512681 3975.475920 14.070880 9978.881755 -0.00001299 down 0.00000000e+00 P1 (1) solid solid solid 3.46710469e-08 0.00000000e+00 Both original halves agree 51200 RESOLVED 4000/3 -9.198589 0.511944 3969.757385 15.780225 4230.681137 0.00001390 up 4.08893761e-05 P1 (1) liquid liquid liquid 1.92709069e-05 6.25078453e-05 Both original halves agree 21300 RESOLVED 4000/4 -9.777648 0.514725 3991.325450 14.403649 -9858.492005 -0.00000575 down 9.66726366e-07 P1 (1) solid solid solid 2.12938542e-06 0.00000000e+00 Both original halves agree 61400 RESOLVED 4400/1 -8.999819 0.564535 4377.564000 15.981692 26976.426325 0.00005063 up 6.89169225e-05 P1 (1) liquid liquid liquid 5.19769505e-05 8.58568944e-05 Both original halves agree 11100 RESOLVED 4400/2 -9.082917 0.558276 4329.030860 15.905858 20027.014900 0.00003535 up 7.96913701e-05 P1 (1) liquid liquid liquid 3.53769179e-05 1.24005822e-04 Both original halves agree 11200 RESOLVED 4400/3 -8.919020 0.570256 4421.932045 17.106605 -5666.201668 0.00002440 up 1.10912030e-04 P1 (1) liquid liquid liquid 1.23608508e-04 9.82155516e-05 Both original halves agree 21300 RESOLVED 4400/4 -8.926254 0.571226 4429.447095 17.070965 -4573.988369 0.00002110 up 1.07836632e-04 P1 (1) liquid liquid liquid 1.03027719e-04 1.12645545e-04 Both original halves agree 21400 RESOLVED 500/1 -10.466465 0.064606 500.976444 12.701394 1758.905780 -0.00000008 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4095.34 K Uncertainty = 154.88 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/093e6b71-4820-407e-afeb-f5f86ae76495/HfC/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 62 Total wall time = 4:18:00 Total seconds = 15480 Total GPU hours = 4.30 ==================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/093e6b71-4820-407e-afeb-f5f86ae76495/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [108, 108] solid atom IDs: 1:216 liquid atom IDs: 217:432 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 17 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4095.3890151303021 154.20570355861142 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 3 1 4 4400 0 4 4 current fit 1 4095.3890151303021 154.20570355861142 possibilities: current fit 0 4095.3890151303021 154.20570355861142 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 4200, 4200, 4 Adaptive temp step = 100 4200 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/1, step_param=1000 Pressure trial 1: scale=1.0575000000000008 Pressure = -2842.45987 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/2, step_param=1100 Pressure trial 1: scale=1.0575000000000008 Pressure = 3175.979 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/3, step_param=1200 Pressure trial 1: scale=1.0575000000000008 Pressure = -2307.238931 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/4, step_param=1300 Pressure trial 1: scale=1.0575000000000008 Pressure = 3739.46882 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Initial scan stopped at 4200 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 21 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 9} 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: 4028.8711027838535 58.937599535801269 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 3 1 4 4200 0 4 4 4400 0 4 4 current fit 1 4028.8711027838535 58.937599535801269 possibilities: current fit 0 4028.8711027838535 58.937599535801269 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 -10.401332 0.129906 1007.331770 12.854820 -184.712388 0.00000019 up 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.308833 0.192003 1488.846800 13.051630 1211.537199 -0.00000013 down 8.85433254e-09 P1 (1) solid solid solid 7.04878577e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.166670 0.259127 2009.342460 13.211995 24281.375750 -0.00000789 down 9.83736543e-08 P1 (1) solid solid solid 1.80278496e-08 1.78719459e-07 Both original halves agree 11100 RESOLVED 2800/1 -10.083929 0.363371 2817.683745 13.533945 4223.933661 -0.00004441 down 1.19591368e-07 P1 (1) solid solid solid 3.07896990e-08 1.13482489e-07 Both original halves agree 11100 RESOLVED 3600/1 -9.959839 0.464455 3601.517415 13.694283 23322.230050 -0.00003371 down 1.99812821e-07 P1 (1) solid solid solid 0.00000000e+00 2.48978590e-07 Both original halves agree 21100 RESOLVED 3600/2 -9.950293 0.467846 3627.809265 13.895768 -766.043030 -0.00003338 down 0.00000000e+00 P1 (1) solid solid solid 5.48992244e-08 0.00000000e+00 Both original halves agree 21200 RESOLVED 3600/3 -9.962878 0.463349 3592.944190 13.690589 24982.361950 -0.00003062 down 2.34724616e-08 P1 (1) solid solid solid 3.08612954e-08 1.60836279e-08 Both original halves agree 21300 RESOLVED 3600/4 -9.973439 0.470782 3650.578690 13.742723 16148.714400 -0.00003050 down 1.27275707e-08 P1 (1) solid solid solid 3.15187993e-08 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -9.781873 0.517075 4009.550970 14.237970 9961.533927 -0.00001501 down 0.00000000e+00 P1 (1) solid solid solid 5.76198433e-08 0.00000000e+00 Both original halves agree 31100 RESOLVED 4000/2 -9.848004 0.512681 3975.475920 14.070880 9978.881755 -0.00001299 down 0.00000000e+00 P1 (1) solid solid solid 3.46710469e-08 0.00000000e+00 Both original halves agree 51200 RESOLVED 4000/3 -9.198589 0.511944 3969.757385 15.780225 4230.681137 0.00001390 up 4.08893761e-05 P1 (1) liquid liquid liquid 1.92709069e-05 6.25078453e-05 Both original halves agree 21300 RESOLVED 4000/4 -9.777648 0.514725 3991.325450 14.403649 -9858.492005 -0.00000575 down 9.66726366e-07 P1 (1) solid solid solid 2.12938542e-06 0.00000000e+00 Both original halves agree 61400 RESOLVED 4200/1 -8.985938 0.541077 4195.664540 16.603139 -706.859891 0.00002344 up 7.42324024e-05 P1 (1) liquid liquid liquid 6.61043856e-05 8.23604193e-05 Both original halves agree 21100 RESOLVED 4200/2 -8.994333 0.542455 4206.347820 16.562872 7227.180378 0.00002378 up 9.24002809e-05 P1 (1) liquid liquid liquid 1.00825563e-04 8.39749989e-05 Both original halves agree 21200 RESOLVED 4200/3 -9.008963 0.543281 4212.754555 16.311581 9608.536745 0.00002498 up 8.43541122e-05 P1 (1) liquid liquid liquid 7.26462553e-05 9.60619690e-05 Both original halves agree 21300 RESOLVED 4200/4 -8.957956 0.537595 4168.669140 16.668598 832.651679 0.00002935 up 9.28518990e-05 P1 (1) liquid liquid liquid 8.24201438e-05 1.03283654e-04 Both original halves agree 21400 RESOLVED 4400/1 -8.999819 0.564535 4377.564000 15.981692 26976.426325 0.00005063 up 6.89169225e-05 P1 (1) liquid liquid liquid 5.19769505e-05 8.58568944e-05 Both original halves agree 11100 RESOLVED 4400/2 -9.082917 0.558276 4329.030860 15.905858 20027.014900 0.00003535 up 7.96913701e-05 P1 (1) liquid liquid liquid 3.53769179e-05 1.24005822e-04 Both original halves agree 11200 RESOLVED 4400/3 -8.919020 0.570256 4421.932045 17.106605 -5666.201668 0.00002440 up 1.10912030e-04 P1 (1) liquid liquid liquid 1.23608508e-04 9.82155516e-05 Both original halves agree 21300 RESOLVED 4400/4 -8.926254 0.571226 4429.447095 17.070965 -4573.988369 0.00002110 up 1.07836632e-04 P1 (1) liquid liquid liquid 1.03027719e-04 1.12645545e-04 Both original halves agree 21400 RESOLVED 500/1 -10.466465 0.064606 500.976444 12.701394 1758.905780 -0.00000008 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 21 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/093e6b71-4820-407e-afeb-f5f86ae76495/HfC/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 70 Total wall time = 6:33:28 Total seconds = 23608 Total GPU hours = 6.56 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 4028.8711027838535 STD_LMP = 58.93759953580127 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.90057731 PBE_energy_eV_per_atom = -11.33221964 N_solid_PBE = 7 SEM_lammps_solid_PBE = 2.95116430e-02 eV/atom SEM_PBE_solid = 2.61890910e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.01180144 PBE_energy_eV_per_atom = -10.51351933 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 5.59652466e-02 eV/atom SEM_PBE_liquid = 4.81492325e-02 eV/atom DH_LMP_raw_PBE = 0.88877588 eV/atom DH_LMP_PBE = 0.88877588 eV/atom DH_PBE = 0.81870031 eV/atom STD_DH_LMP_PBE = 6.32696286e-02 eV/atom STD_DH_PBE = 5.48107387e-02 eV/atom COV_DH_PBE_LMP = 3.46532564e-03 (eV/atom)^2 Cp_solid_PBE = 3.56746142e-04 eV/atom/K Cp_liquid_PBE = 6.33338252e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.81870031 eV/atom MT_PBE = 3711.21458291 K STD_PBE = 57.36473268 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 4028.8711027838535 STD_LMP = 58.93759953580127 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.90057731 R2SCAN_energy_eV_per_atom = -29.41362893 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 2.95116430e-02 eV/atom SEM_R2SCAN_solid = 2.89353023e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.01180144 R2SCAN_energy_eV_per_atom = -28.50654481 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 5.59652466e-02 eV/atom SEM_R2SCAN_liquid = 5.36477961e-02 eV/atom DH_LMP_raw_R2SCAN = 0.88877588 eV/atom DH_LMP_R2SCAN = 0.88877588 eV/atom DH_R2SCAN = 0.90708412 eV/atom STD_DH_LMP_R2SCAN = 6.32696286e-02 eV/atom STD_DH_R2SCAN = 6.09535704e-02 eV/atom COV_DH_R2SCAN_LMP = 3.85498438e-03 (eV/atom)^2 Cp_solid_R2SCAN = 3.56746142e-04 eV/atom/K Cp_liquid_R2SCAN = 6.33338252e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 548.57 K DH_raw_R2SCAN = 0.90708412 eV/atom MT_R2SCAN = 4111.86338103 K STD_R2SCAN = 62.86007217 K === DFT corrections end ===