======================================================================================================= 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: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/fd0d75f7-1af9-45a3-a29c-24b56b575ac0/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 = 24847.3749 Pressure trial 2: scale=1.01 Pressure = 17590.1394 Pressure trial 3: scale=1.02 Pressure = 11195.93977 Pressure trial 4: scale=1.03 Pressure = 5657.39433 Pressure trial 5: scale=1.04 Pressure = 713.303605 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 = 20200.40072 Pressure trial 2: scale=1.05 Pressure = 16700.25075 Pressure trial 3: scale=1.06 Pressure = 13393.69466 Pressure trial 4: scale=1.07 Pressure = 11117.14375 Pressure trial 5: scale=1.08 Pressure = 7823.68766 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 = 15223.476987 Pressure trial 2: scale=1.09 Pressure = 13493.15742 Pressure trial 3: scale=1.1 Pressure = 10332.09563 Pressure trial 4: scale=1.11 Pressure = 7935.77906 Pressure trial 5: scale=1.12 Pressure = 7255.67312 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 5203.8853746755813 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 = 11284.34565 Pressure trial 2: scale=1.09 Pressure = 9223.98075 Pressure trial 3: scale=1.1 Pressure = 6253.86306 Pressure trial 4: scale=1.11 Pressure = 4235.472955 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 5203.5755124983707 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=1.08 Pressure = 8378.85426 Pressure trial 2: scale=1.09 Pressure = 6735.0495 Pressure trial 3: scale=1.1 Pressure = 5863.20519 Pressure trial 4: scale=1.11 Pressure = 2691.04078 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 5226.4205103943686 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 = 7489.14485 Pressure trial 2: scale=1.09 Pressure = 5226.524824 Pressure trial 3: scale=1.1 Pressure = 965.580927 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 = 3111.09001 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 = 2625.160284 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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 = 2345.06719 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 = 358.46077 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 = 3674.84558 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': 3, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1001.1799800000000 2183.0582839270619 500 1 0 1 1000 2 2 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 = 11673.24095 Pressure trial 2: scale=1.05 Pressure = 7304.334073 Pressure trial 3: scale=1.06 Pressure = 3352.77365 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': 4, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 922.66197509011965 170.74730380328728 500 1 0 1 750 1 0 1 1000 2 2 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 = 10293.94469 Pressure trial 2: scale=1.07 Pressure = 6834.27561 Pressure trial 3: scale=1.08 Pressure = 5030.00275 Pressure trial 4: scale=1.09 Pressure = 2337.558718 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': 5, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 975.66681810492025 77.559108009783785 500 1 0 1 750 1 0 1 875 1 0 1 1000 2 2 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=1.09 Pressure = 1150.267994 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=1.09 Pressure = 593.571442 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=1.09 Pressure = 860.403079 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': 8, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 999.15466152156171 34.373602193377984 500 1 0 1 750 1 0 1 875 4 0 4 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 current fit 1 999.15466152156171 34.373602193377984 possibilities: current fit 0 999.15466152156171 34.373602193377984 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 -3.196649 0.128273 1000.179070 29.275911 -3191.061673 0.00000030 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1000/2 -3.117732 0.126272 984.571126 33.052844 1695.086309 0.00000237 up 4.66779515e-05 P1 (1) liquid liquid liquid 3.86737603e-05 4.38247757e-05 Both original halves agree 11200 RESOLVED 1000/3 -3.124372 0.126855 989.124026 31.762691 4374.549450 0.00000711 up 3.75835281e-05 P1 (1) liquid liquid liquid 4.26955625e-05 3.24714938e-05 Both original halves agree 11300 RESOLVED 1000/4 -3.163736 0.128118 998.967045 30.145802 2014.833133 0.00000110 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1125/1 -3.098246 0.145094 1131.334496 33.954390 3158.827031 0.00000152 up 3.71671982e-05 P1 (1) liquid liquid liquid 4.64614493e-05 2.78729471e-05 Both original halves agree 11100 RESOLVED 1125/2 -3.100081 0.144391 1125.851505 33.782731 2200.128353 0.00000214 up 1.03006417e-04 P1 (1) liquid liquid liquid 7.83536908e-05 1.26412469e-04 Both original halves agree 11200 RESOLVED 1125/3 -3.096928 0.141692 1104.805580 33.792310 2164.888824 0.00000348 up 6.00270207e-05 P1 (1) liquid liquid liquid 3.20467809e-05 8.80072605e-05 Both original halves agree 11300 RESOLVED 1125/4 -3.100902 0.143533 1119.163235 33.768047 2953.862913 0.00000320 up 7.86911846e-05 P1 (1) liquid liquid liquid 6.12390281e-05 6.49658448e-05 Both original halves agree 11400 RESOLVED 1250/1 -3.072969 0.157135 1225.219430 34.517055 3212.792475 0.00000519 up 1.19114876e-04 P1 (1) liquid liquid liquid 8.00357966e-05 1.58193955e-04 Both original halves agree 11100 RESOLVED 1500/1 -3.047132 0.190429 1484.819785 35.476986 5026.794920 0.00000072 up 1.24358580e-04 P1 (1) liquid liquid liquid 5.92421057e-05 1.72900669e-04 Both original halves agree 11100 RESOLVED 500/1 -3.316821 0.063906 498.290752 24.632228 1827.800004 -0.00000070 down 4.16206262e-08 P1 (1) solid solid solid 0.00000000e+00 7.73887866e-08 Both original halves agree 11100 RESOLVED 750/1 -3.274378 0.096554 752.859241 26.102760 723.516450 -0.00000270 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 875/1 -3.207603 0.113793 887.272384 29.539437 -5451.172825 -0.00000522 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 875/2 -3.231395 0.113801 887.332587 28.044263 -3109.481461 -0.00000482 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 875/3 -3.236074 0.113035 881.365839 27.820568 -3193.587580 -0.00000473 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 875/4 -3.238180 0.111691 870.879390 27.516648 -2325.794326 -0.00000508 down 0.00000000e+00 P1 (1) 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': 8, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/fd0d75f7-1af9-45a3-a29c-24b56b575ac0/NaCl/Dir_lammps/cost_table.out Collected 57 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 57 Total wall time = 1:59:38 Total seconds = 7178 Total GPU hours = 1.99 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 999.1546615215617 STD_LMP = 34.373602193377984 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.21628065 PBE_energy_eV_per_atom = -3.21581680 N_solid_PBE = 6 SEM_lammps_solid_PBE = 1.08411182e-02 eV/atom SEM_PBE_solid = 1.06559876e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.10710557 PBE_energy_eV_per_atom = -3.10365719 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 3.73538146e-03 eV/atom SEM_PBE_liquid = 4.16757689e-03 eV/atom DH_LMP_raw_PBE = 0.10917508 eV/atom DH_LMP_PBE = 0.10917508 eV/atom DH_PBE = 0.11215961 eV/atom STD_DH_LMP_PBE = 1.14666002e-02 eV/atom STD_DH_PBE = 1.14419740e-02 eV/atom COV_DH_PBE_LMP = 1.30940380e-04 (eV/atom)^2 Cp_solid_PBE = 3.47776719e-04 eV/atom/K Cp_liquid_PBE = 1.40137656e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.11215961 eV/atom MT_PBE = 1026.46864787 K STD_PBE = 36.07454659 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 999.1546615215617 STD_LMP = 34.373602193377984 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.21628065 R2SCAN_energy_eV_per_atom = -6.67429467 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 1.08411182e-02 eV/atom SEM_R2SCAN_solid = 1.28683149e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.10710557 R2SCAN_energy_eV_per_atom = -6.54392334 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 3.73538146e-03 eV/atom SEM_R2SCAN_liquid = 5.19006827e-03 eV/atom DH_LMP_raw_R2SCAN = 0.10917508 eV/atom DH_LMP_R2SCAN = 0.10917508 eV/atom DH_R2SCAN = 0.13037133 eV/atom STD_DH_LMP_R2SCAN = 1.14666002e-02 eV/atom STD_DH_R2SCAN = 1.38755301e-02 eV/atom COV_DH_R2SCAN_LMP = 1.58464343e-04 (eV/atom)^2 Cp_solid_R2SCAN = 3.47776719e-04 eV/atom/K Cp_liquid_R2SCAN = 1.40137656e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 166.67 K DH_raw_R2SCAN = 0.13037133 eV/atom MT_R2SCAN = 1193.13969431 K STD_R2SCAN = 42.61284306 K === DFT corrections end ===