======================================================================================================= 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: -4.0000000000000001E-008 -4.0000000000000001E-008 -13.996394040000000 -14.141437520000000 2.8570012399999998 -2.0999999996718088E-006 2.0202071600000009 14.285006319999999 2.0999999996718088E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.996 14.427 14.427 86.628 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 1.2378167445937386E-008 -6.8749884657173563E-002 1.3749976815929215E-002 8.7526865521263331E-009 9.7227124806477418E-003 6.8058926724130886E-002 -7.1446973923577892E-002 1.6869251325115112E-010 -2.3379994391772668E-010 In SUPER-cell, number of atoms: 96 96 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/98165ca6-ed4d-4578-94fd-48d316ad16b6/PuN/Dir_lammps ['Pu', 'N'] elements: ['Pu', 'N'] counts: [96, 96] solid atom IDs: 1:192 liquid atom IDs: 193:384 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 291.26393 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 resolved; 1/13 attempts 1000 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 24021.5241 Pressure trial 2: scale=1.01 Pressure = -11860.33223 Pressure trial 3: scale=1.0050000000000001 Pressure = 4906.198601 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 resolved; 1/13 attempts 1500 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0050000000000001 Pressure = 54195.8082 Pressure trial 2: scale=1.0150000000000001 Pressure = 24277.2647 Pressure trial 3: scale=1.0250000000000001 Pressure = 8634.63959 Pressure trial 4: scale=1.0350000000000001 Pressure = -6467.81531 Pressure trial 5: scale=1.0300000000000002 Pressure = -4676.17978 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 resolved; 1/13 attempts 2000 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0300000000000002 Pressure = 16371.09105 Pressure trial 2: scale=1.0400000000000003 Pressure = 253.88408 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 resolved; 1/13 attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 resolved; 1/13 attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.1963311443515 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 resolved; 0/13 attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0400000000000003 Pressure = 16405.73625 Pressure trial 2: scale=1.0500000000000003 Pressure = -2226.02083 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 resolved; 1/13 attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2050.4090095999995 10812.370799286371 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0400000000000003 Pressure = 6477.58021 Pressure trial 2: scale=1.0500000000000003 Pressure = -4643.908494 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 1/1 resolved; 1/13 attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2452.1437833000000 10436.468494472503 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 resolved; 1/16 attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0500000000000003 Pressure = -2113.150266 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0500000000000003 Pressure = -10771.28062 Pressure trial 2: scale=1.0450000000000004 Pressure = 5978.64328 Pressure trial 3: scale=1.0475000000000003 Pressure = -102.03384 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0475000000000003 Pressure = -6012.68612 Pressure trial 2: scale=1.0425000000000004 Pressure = 4424.57172 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 resolved; 4/16 attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 resolved; 1/16 attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0500000000000003 Pressure = 5170.8254 Pressure trial 2: scale=1.0600000000000003 Pressure = -5592.43811 Pressure trial 3: scale=1.0550000000000004 Pressure = -3879.633643 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0550000000000004 Pressure = 1298.66095 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0550000000000004 Pressure = 479.17353 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 resolved; 4/16 attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2598.3962995813949 108.91217540833678 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.3962995813949 108.91217540833678 possibilities: current fit 0 2598.3962995813949 108.91217540833678 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 -12.450158 0.129095 1001.330224 15.574226 1745.847604 -0.00000031 down 4.37457639e-08 solid solid solid 7.20664992e-08 1.54250287e-08 Both original halves agree 11100 RESOLVED 1500/1 -12.364662 0.195039 1512.829705 15.620976 22101.915200 -0.00000860 down 1.84123612e-07 P1 (1) solid solid solid 1.75062800e-07 1.93184424e-07 Both original halves agree 11100 RESOLVED 2000/1 -12.251186 0.262094 2032.940595 16.618136 -12463.781765 -0.00002493 down 2.70937143e-07 P1 (1) solid solid solid 0.00000000e+00 5.47807659e-07 Both original halves agree 11100 RESOLVED 2400/1 -12.220936 0.312228 2421.807530 16.402625 11188.616840 -0.00001494 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 2400/2 -12.205376 0.310441 2407.945950 16.426156 12485.795100 -0.00001335 down 1.18325677e-06 P1 (1) solid solid solid 1.71249749e-07 2.19526380e-06 Both original halves agree 21200 RESOLVED 2400/3 -12.208826 0.308954 2396.411675 16.401840 12604.985505 -0.00001381 down 4.40765911e-08 P1 (1) solid solid solid 0.00000000e+00 2.08578299e-07 Both original halves agree 21300 RESOLVED 2400/4 -12.191064 0.312125 2421.008965 16.626419 5208.015347 -0.00001170 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 2800/1 -11.848560 0.362887 2814.743205 18.677969 11506.601415 0.00001630 up 4.18804589e-05 P1 (1) liquid liquid liquid 3.49193997e-05 4.88415180e-05 Both original halves agree 11100 RESOLVED 2800/2 -11.831554 0.356762 2767.237035 18.690703 14135.141730 0.00001808 up 3.49061078e-05 P1 (1) liquid liquid liquid 2.31970910e-05 4.66151245e-05 Both original halves agree 11200 RESOLVED 2800/3 -11.829957 0.359387 2787.596225 19.003551 8059.677190 0.00000933 up 7.22791816e-05 P1 (1) liquid liquid liquid 7.67720534e-05 6.77863097e-05 Both original halves agree 11300 RESOLVED 2800/4 -11.804330 0.359112 2785.462055 19.930935 -3295.211525 0.00000716 up 5.74814635e-05 P1 (1) liquid liquid liquid 6.35490737e-05 5.14138533e-05 Both original halves agree 21400 RESOLVED 500/1 -12.519157 0.064664 501.565470 15.312191 589.967700 0.00000006 up 1.94666030e-09 P1 (1) solid solid solid 0.00000000e+00 1.79656925e-08 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories INCOMPLETE: 2600 K: 0/4 resolved trajectories NEEDS REVIEW: Resolved targets were not met after the scheduler returned. Do not wait on capped trajectories or refit unchanged results. Wrote /data/qhong7/qhong7/sluschi_auto/98165ca6-ed4d-4578-94fd-48d316ad16b6/PuN/Dir_lammps/cost_table.out Collected 38 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 38 Total wall time = 1:51:37 Total seconds = 6697 Total GPU hours = 1.86 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 6 MT_LMP = 2598.396299581395 STD_LMP = 108.91217540833678 SOLID (PBE present only): lammps_poteng_eV_per_atom = -12.21184332 PBE_energy_eV_per_atom = -11.54180935 N_solid_PBE = 3 SEM_lammps_solid_PBE = 5.78687208e-03 eV/atom SEM_PBE_solid = 6.17381891e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.83756432 PBE_energy_eV_per_atom = -11.28229060 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 7.47733945e-03 eV/atom SEM_PBE_liquid = 1.08182803e-02 eV/atom DH_LMP_raw_PBE = 0.37427899 eV/atom DH_LMP_PBE = 0.37427899 eV/atom DH_PBE = 0.25951875 eV/atom STD_DH_LMP_PBE = 9.45507766e-03 eV/atom STD_DH_PBE = 1.24559716e-02 eV/atom COV_DH_PBE_LMP = 9.23036347e-05 (eV/atom)^2 DH_raw_PBE = 0.25951875 eV/atom MT_PBE = 1801.68426325 K STD_PBE = 95.30445798 K === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2598.396299581395 STD_LMP = 108.91217540833678 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 ===