======================================================================================================= 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: -4.5626879999999996 6.4526120000000002 -7.9028039999999997 -9.1253720000000005 -6.4526120000000002 -3.9999999970063982E-006 -4.5626879999999996 6.4526120000000002 7.9028039999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.176 11.176 11.176 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.6528167390066146E-002 -7.3056371757575594E-002 -3.6528204367509441E-002 5.1658672331042675E-002 -5.1658681901504230E-002 5.1658646184028587E-002 -6.3268682862437184E-002 0.0000000000000000 6.3268682862437184E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/0001a73f-2e21-49f4-a19a-eb2d258f9970/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [32, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 23746.7795 Pressure trial 2: scale=1.01 Pressure = 16528.6017 Pressure trial 3: scale=1.02 Pressure = 10370.60835 Pressure trial 4: scale=1.03 Pressure = 5149.65982 Pressure trial 5: scale=1.04 Pressure = 1212.828783 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.04 Pressure = 22992.868 Pressure trial 2: scale=1.05 Pressure = 18600.65357 Pressure trial 3: scale=1.06 Pressure = 14927.46289 Pressure trial 4: scale=1.07 Pressure = 12455.30729 Pressure trial 5: scale=1.08 Pressure = 9332.55213 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=1.08 Pressure = 14494.72686 Pressure trial 2: scale=1.09 Pressure = 11291.8335 Pressure trial 3: scale=1.1 Pressure = 8238.23493 Pressure trial 4: scale=1.11 Pressure = 6786.8617 Pressure trial 5: scale=1.12 Pressure = 5061.872577 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'solid': 2, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 1017.1957800000000 5197.1894460604699 500 1 0 1 1000 1 0 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/1, step_param=1000 Pressure trial 1: scale=1.08 Pressure = 9876.37298 Pressure trial 2: scale=1.09 Pressure = 5941.8965 Pressure trial 3: scale=1.1 Pressure = 4900.10335 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1250 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': 2, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1017.1957800000000 5212.6602812507372 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/1, step_param=1000 Pressure trial 1: scale=1.1 Pressure = 5225.60513 Pressure trial 2: scale=1.11 Pressure = 2971.300131 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 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': 2, 'liquid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1017.1957800000000 5229.0702457277439 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/2, step_param=1100 Pressure trial 1: scale=1.08 Pressure = 8352.97353 Pressure trial 2: scale=1.09 Pressure = 6258.4596 Pressure trial 3: scale=1.1 Pressure = 3829.15884 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/3, step_param=1200 Pressure trial 1: scale=1.1 Pressure = 4229.52747 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/4, step_param=1300 Pressure trial 1: scale=1.1 Pressure = 2949.39089 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1125, 1125, 4 Adaptive temp step = 100 1125 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/2, step_param=1100 Pressure trial 1: scale=1.11 Pressure = 3049.17029 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/3, step_param=1200 Pressure trial 1: scale=1.11 Pressure = 2009.76719 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/4, step_param=1300 Pressure trial 1: scale=1.11 Pressure = 3533.094892 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 2, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 738.20313548549359 263.83167978451104 500 1 0 1 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 750/1, step_param=1000 Pressure trial 1: scale=1.04 Pressure = 13258.79199 Pressure trial 2: scale=1.05 Pressure = 8793.60264 Pressure trial 3: scale=1.06 Pressure = 4317.391453 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 750, 750, 1 Adaptive temp step = 100 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 3, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 866.75957446798179 163.13940238662096 500 1 0 1 750 1 0 1 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/1, step_param=1000 Pressure trial 1: scale=1.06 Pressure = 10593.98826 Pressure trial 2: scale=1.07 Pressure = 7126.21258 Pressure trial 3: scale=1.08 Pressure = 4663.50949 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 875, 875, 1 Adaptive temp step = 100 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 933.62995350013102 90.511972006136915 500 1 0 1 750 1 0 1 875 1 0 1 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 875, 875, 4 Adaptive temp step = 100 875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=1100 Pressure trial 1: scale=1.08 Pressure = 3937.52232 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.08 Pressure = 2507.770993 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.08 Pressure = 3900.57014 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 4 Adaptive temp step = 100 875 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': 7, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 974.79906423423540 32.835621121763282 500 1 0 1 750 1 0 1 875 4 0 4 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 current fit 1 974.79906423423540 32.835621121763282 possibilities: current fit 0 974.79906423423540 32.835621121763282 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 -3.175712 0.127576 994.740232 30.448173 -2989.275981 0.00000092 up 1.20561187e-06 solid solid solid 4.34019811e-07 1.97720392e-06 Both original halves agree 11100 RESOLVED 1000/2 -3.119960 0.128360 1000.857100 32.495380 1388.671671 0.00000378 up 4.02825136e-05 liquid liquid liquid 4.52555269e-05 3.53095002e-05 Both original halves agree 11200 RESOLVED 1000/3 -3.124815 0.127020 990.405826 32.848343 916.940614 0.00000145 up 7.74084313e-05 liquid liquid liquid 5.90167745e-05 9.58000881e-05 Both original halves agree 11300 RESOLVED 1000/4 -3.115408 0.125409 977.848290 33.182462 107.440023 0.00000240 up 4.89375959e-05 liquid liquid liquid 5.38807654e-05 4.39944264e-05 Both original halves agree 11400 RESOLVED 1125/1 -3.096439 0.143142 1116.112140 33.670609 949.655417 0.00000188 up 4.28489215e-05 liquid liquid liquid 4.61994425e-05 2.85220021e-05 Both original halves agree 11100 RESOLVED 1125/2 -3.099928 0.143476 1118.716310 33.547414 906.424093 0.00000253 up 5.52758578e-05 liquid liquid liquid 5.99437905e-05 5.06079250e-05 Both original halves agree 11200 RESOLVED 1125/3 -3.097214 0.141443 1102.864985 33.573981 2486.910030 0.00000294 up 9.67976328e-05 liquid liquid liquid 9.23804759e-05 8.79509349e-05 Both original halves agree 11300 RESOLVED 1125/4 -3.096071 0.142590 1111.810110 33.631863 1097.153481 0.00000309 up 7.84973918e-05 liquid liquid liquid 8.22883592e-05 7.47064243e-05 Both original halves agree 11400 RESOLVED 1250/1 -3.077649 0.158071 1232.519220 33.579044 2570.018640 0.00000407 up 6.04759008e-05 liquid liquid liquid 4.69878975e-05 7.39639042e-05 Both original halves agree 11100 RESOLVED 1500/1 -3.042754 0.191867 1496.038245 35.290187 3020.600464 0.00000240 up 1.18628987e-04 liquid liquid liquid 1.21611814e-04 1.15646161e-04 Both original halves agree 11100 RESOLVED 500/1 -3.315251 0.064272 501.145503 25.276882 -998.009885 -0.00000296 down 2.44042023e-08 solid solid solid 3.93379319e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 750/1 -3.276186 0.096711 754.076705 26.184523 -603.363715 -0.00000272 down 0.00000000e+00 solid solid solid 0.00000000e+00 4.07542499e-08 Both original halves agree 11100 RESOLVED 875/1 -3.241412 0.112106 874.120907 27.689884 -2338.496096 -0.00000369 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 875/2 -3.247397 0.113575 885.574612 27.403303 -2389.800239 -0.00000453 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 875/3 -3.233478 0.112723 878.927792 27.613631 -1111.597777 -0.00000257 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 875/4 -3.247123 0.111531 869.632507 27.195152 -1440.860858 -0.00000325 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/0001a73f-2e21-49f4-a19a-eb2d258f9970/NaCl/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 53 Total wall time = 15:29:21 Total seconds = 55761 Total GPU hours = 15.49 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 974.7990642342354 STD_LMP = 32.83562112176328 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.22685403 PBE_energy_eV_per_atom = -3.22618716 N_solid_PBE = 5 SEM_lammps_solid_PBE = 1.50563414e-02 eV/atom SEM_PBE_solid = 1.45457939e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.12473417 PBE_energy_eV_per_atom = -3.12989716 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 1.71738781e-03 eV/atom SEM_PBE_liquid = 2.07595260e-03 eV/atom DH_LMP_raw_PBE = 0.10211986 eV/atom DH_LMP_PBE = 0.10211986 eV/atom DH_PBE = 0.09629000 eV/atom STD_DH_LMP_PBE = 1.51539710e-02 eV/atom STD_DH_PBE = 1.46931855e-02 eV/atom COV_DH_PBE_LMP = 2.22327070e-04 (eV/atom)^2 Cp_solid_PBE = 5.86934844e-04 eV/atom/K Cp_liquid_PBE = 5.86934844e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.09629000 eV/atom MT_PBE = 919.14931188 K STD_PBE = 32.10471533 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 974.7990642342354 STD_LMP = 32.83562112176328 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.22685403 R2SCAN_energy_eV_per_atom = -6.68771161 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 1.50563414e-02 eV/atom SEM_R2SCAN_solid = 1.73918423e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.12473417 R2SCAN_energy_eV_per_atom = -6.57225204 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 1.71738781e-03 eV/atom SEM_R2SCAN_liquid = 3.05187958e-03 eV/atom DH_LMP_raw_R2SCAN = 0.10211986 eV/atom DH_LMP_R2SCAN = 0.10211986 eV/atom DH_R2SCAN = 0.11545957 eV/atom STD_DH_LMP_R2SCAN = 1.51539710e-02 eV/atom STD_DH_R2SCAN = 1.76575805e-02 eV/atom COV_DH_R2SCAN_LMP = 2.65939267e-04 (eV/atom)^2 Cp_solid_R2SCAN = 5.86934844e-04 eV/atom/K Cp_liquid_R2SCAN = 5.86934844e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.11545957 eV/atom MT_R2SCAN = 1102.13501121 K STD_R2SCAN = 41.73550899 K === DFT corrections end ===