======================================================================================================= 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: -8.6532086400000008 0.0000000000000000 7.0677066799999997 4.3266043200000004 -7.5260107600000001 7.0677066799999997 4.3266043200000004 7.5260107600000001 7.0677066799999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.173 11.194 11.194 84.491 84.258 84.258 In UNIT-cell, number of atoms: 8 4 total: 12 Inverse Matrix is: -7.7042712640136526E-002 3.8521356320068263E-002 3.8521356320068263E-002 0.0000000000000000 -6.6436258988287700E-002 6.6436258988287700E-002 4.7162870281047563E-002 4.7162870281047563E-002 4.7162870281047563E-002 In SUPER-cell, number of atoms: 96 48 total: 144 POSCAR_STRCT atoms = 144 Accepted radius = 11 with 144 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps ['H', 'O'] elements: ['H', 'O'] counts: [96, 48] 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 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 15810.088810 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 9675.408720 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 5751.728090 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -301.360750 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6816.540750 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 7027.807050 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 241.112590 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 7457.860631 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 6417.302310 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 7271.369800 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 3685.212680 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 16140.769500 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 5284.619480 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 4985.648900 Converged! Now running full trajectory... Lost atoms detected. Rerunning with conservative fix 3. Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2291.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2289.2661351602096 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3462.778867 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2092.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2087.7426516377604 250 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2430.601028 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 377.56 K Uncertainty = 1739.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1740.1139573444664 250 1 0 1 375 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1644.285138 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1593.626320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1981.720510 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -889.659632 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3011.728909 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps ['H', 'O'] elements: ['H', 'O'] counts: [96, 48] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out Collected 10 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 0 | 2 | 2 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 443.50 K Uncertainty = 50.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 443.38846850791310 49.465940630669053 250 1 0 1 375 4 0 4 500 0 2 2 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -215.369050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2362.236941 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 436.62 K Uncertainty = 34.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 436.66706530674190 34.592109416286434 250 1 0 1 375 4 0 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 436.66706530674190 34.592109416286434 possibilities: current fit 0 436.66706530674190 34.592109416286434 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 ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ --- 1000/1 -4.749076 0.127543 990.152937 11.993982 6584.789116 0.00000015 up 3.950e-04 1500/1 -4.689499 0.193378 1501.250250 13.032029 8770.588372 -0.00000014 down 8.840e-04 2000/1 -4.580373 0.258780 2008.986080 13.883672 12912.034890 -0.00000234 down 1.040e-03 250/1 -4.923470 0.031722 246.264570 10.403609 -133.643221 -0.00000046 down 1.600e-07 375/1 -4.895161 0.048066 373.150646 10.978314 -232.257918 -0.00000031 down 1.040e-07 375/2 -4.907322 0.048044 372.976164 10.782415 -1516.646018 -0.00000076 down 7.250e-08 375/3 -4.890735 0.048512 376.613703 11.007582 -297.450994 0.00000058 up 1.540e-06 375/4 -4.899340 0.048636 377.578656 10.945821 -1558.546585 -0.00000109 down 3.220e-07 500/1 -4.836325 0.064226 498.604494 11.187207 2461.403124 0.00000291 up 5.430e-05 500/2 -4.835310 0.063896 496.044066 11.190350 664.804840 0.00000291 up 8.740e-05 500/3 -4.844064 0.064596 501.475951 11.164357 1196.040737 0.00000228 up 5.190e-05 500/4 -4.833788 0.064200 498.407204 11.212092 2568.276591 0.00000170 up 1.080e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 436.66 K Uncertainty = 34.58 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/cost_table.out Collected 34 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 34 Total wall time = 39:23:00 Total seconds = 141780 Total GPU hours = 39.38 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 436.65950569483164 STD_LMP = 34.58025966062265 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.89940286 PBE_energy_eV_per_atom = -4.90078437 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.83536007 PBE_energy_eV_per_atom = -4.83871887 DH_LMP_raw_PBE = 0.06404280 eV/atom DH_LMP_PBE = 0.04249190 eV/atom DH_PBE = 0.04051460 eV/atom Cp_solid_PBE = 1.81832639e-04 eV/atom/K Cp_liquid_PBE = 1.62981736e-04 eV/atom/K Cp_avg_PBE = 1.72407188e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.06206550 eV/atom MT_PBE = 416.34018730 K