======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.569342870000000 0.0000000000000000 10.569345869999999 0.0000000000000000 10.568803800000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.569 10.569 10.569 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.4618087242758733E-002 0.0000000000000000 9.4613234565291054E-002 -0.0000000000000000 -9.4613261420291125E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 27 81 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/5a4fa414-872a-4029-a964-349809db7c8c/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [27, 81] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = 20441.6883 Pressure trial 2: scale=1.01 Pressure = -21400.7178 Pressure trial 3: scale=1.0050000000000001 Pressure = -1467.903206 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=1.0050000000000001 Pressure = 31032.6945 Pressure trial 2: scale=1.0150000000000001 Pressure = -9645.76505 Pressure trial 3: scale=1.0100000000000002 Pressure = 9512.88105 Pressure trial 4: scale=1.0125000000000002 Pressure = -65.387001 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=1.0125000000000002 Pressure = 75816.5366 Pressure trial 2: scale=1.0225000000000002 Pressure = 33452.9755 Pressure trial 3: scale=1.0325000000000002 Pressure = 2212.634623 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0325000000000002 Pressure = 27568.53997 Pressure trial 2: scale=1.0425000000000002 Pressure = 262.252723 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 3, '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: 1514.7393730000001 7257.5909775466962 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/1, step_param=1000 Pressure trial 1: scale=1.0425000000000002 Pressure = -15614.12497 Pressure trial 2: scale=1.0375000000000003 Pressure = -3738.325071 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 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': 4, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1771.8571099999999 6993.8220717645181 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/1, step_param=1000 Pressure trial 1: scale=1.0425000000000002 Pressure = -1927.269759 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1793.5516874999998 7002.8253666553965 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/2, step_param=1100 Pressure trial 1: scale=1.0375000000000003 Pressure = -5120.5152 Pressure trial 2: scale=1.0325000000000004 Pressure = 11583.5884 Pressure trial 3: scale=1.0350000000000004 Pressure = 2846.188317 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/3, step_param=1200 Pressure trial 1: scale=1.0350000000000004 Pressure = 8068.12596 Pressure trial 2: scale=1.0450000000000004 Pressure = -20526.88076 Pressure trial 3: scale=1.0400000000000005 Pressure = -2249.820272 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/4, step_param=1300 Pressure trial 1: scale=1.0400000000000005 Pressure = -7079.37216 Pressure trial 2: scale=1.0350000000000006 Pressure = 6638.738835 Pressure trial 3: scale=1.0375000000000005 Pressure = 1084.93237 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1875, 1875, 4 Adaptive temp step = 100 1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/2, step_param=1100 Pressure trial 1: scale=1.0425000000000002 Pressure = -4442.24187 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/3, step_param=1200 Pressure trial 1: scale=1.0425000000000002 Pressure = -875.4381 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/4, step_param=1300 Pressure trial 1: scale=1.0425000000000002 Pressure = -4376.872442 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1872.1514307600000 5887.4072095206138 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 1 3 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0425000000000002 Pressure = -850.506838 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0425000000000002 Pressure = -248.856 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0425000000000002 Pressure = -795.310342 Production: at most 8 blocks of 10000 steps, including the first === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/5a4fa414-872a-4029-a964-349809db7c8c/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [27, 81] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 ERROR: trajectory scheduler failed; stopping Stopped: smallcoex_lammps failed (exit 2). === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/5a4fa414-872a-4029-a964-349809db7c8c/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [27, 81] solid atom IDs: 1:108 liquid atom IDs: 109:216 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: 3/1 usable completed; 3 genuinely resolved; no replacement attempts Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 6} 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: 1850.5357726910827 43.289332003014636 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 1 3 4 2000 0 3 3 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0425000000000002 Pressure = -571.862766 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2000, 2000, 4 Adaptive temp step = 100 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1849.0927973426383 36.825586848169259 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 1 3 4 2000 0 4 4 current fit 1 1849.0927973426383 36.825586848169259 possibilities: current fit 0 1849.0927973426383 36.825586848169259 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 -5.560890 0.128326 997.393822 11.822657 -350.408970 -0.00000000 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -5.473257 0.195057 1516.047670 11.929749 22094.052150 -0.00000554 down 0.00000000e+00 solid solid solid 3.56283467e-10 0.00000000e+00 Both original halves agree 11100 RESOLVED 1750/1 -5.343120 0.229088 1780.547680 12.695909 -14025.666983 -0.00000862 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1750/2 -5.415118 0.224170 1742.320090 12.205075 12922.973300 -0.00000673 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 1750/3 -5.383990 0.227284 1766.525720 12.502611 -12904.123040 -0.00001683 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 1750/4 -5.408993 0.227909 1771.381755 12.273805 8119.360634 -0.00000988 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 1875/1 -5.199960 0.239496 1861.436330 13.033098 4997.621547 0.00001050 up 2.62248983e-05 liquid liquid liquid 1.87161393e-05 3.37336574e-05 Both original halves agree 11100 RESOLVED 1875/2 -5.353781 0.244895 1903.402420 12.620599 -11146.104640 -0.00001421 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 1875/3 -5.196861 0.239492 1861.410715 13.152847 -4415.611574 0.00000542 up 4.20992767e-05 liquid liquid liquid 4.90928853e-05 3.29201758e-05 Both original halves agree 21300 RESOLVED 1875/4 -5.195629 0.241504 1877.049345 13.161730 -3401.328808 0.00000355 up 2.20389429e-05 liquid liquid liquid 2.44386521e-05 1.96392337e-05 Both original halves agree 11400 RESOLVED 2000/1 -5.161743 0.255629 1986.832170 13.353340 -6330.589325 0.00000627 up 4.29215964e-05 liquid liquid liquid 4.38963129e-05 4.19468799e-05 Both original halves agree 11100 RESOLVED 2000/2 -5.174296 0.260268 2022.883450 13.185578 4953.291165 0.00001494 up 3.90288534e-05 liquid liquid liquid 3.91173459e-05 3.89403609e-05 Both original halves agree 11200 RESOLVED 2000/3 -5.164065 0.255352 1984.678620 13.294828 -2027.656310 0.00000488 up 3.40445667e-05 liquid liquid liquid 2.95955415e-05 3.19245432e-05 Both original halves agree 21300 RESOLVED 2000/4 -5.164128 0.257187 1998.939135 13.299800 -3710.467851 0.00000771 up 7.66237232e-05 liquid liquid liquid 6.26181702e-05 7.39543179e-05 Both original halves agree 11400 RESOLVED 500/1 -5.636442 0.063754 495.519857 11.549312 289.729053 -0.00000007 down 7.79215541e-09 solid solid solid 7.15427188e-09 8.43003894e-09 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/5a4fa414-872a-4029-a964-349809db7c8c/AlNi3/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 45 Total wall time = 37:26:37 Total seconds = 134797 Total GPU hours = 37.44 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 1849.0927973426383 STD_LMP = 36.82558684816926 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.40146037 PBE_energy_eV_per_atom = -5.20174121 N_solid_PBE = 5 SEM_lammps_solid_PBE = 1.45635641e-02 eV/atom SEM_PBE_solid = 1.33691688e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.20613117 PBE_energy_eV_per_atom = -5.01099462 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 9.72254093e-03 eV/atom SEM_PBE_liquid = 1.04540384e-02 eV/atom DH_LMP_raw_PBE = 0.19532920 eV/atom DH_LMP_PBE = 0.19532920 eV/atom DH_PBE = 0.19074659 eV/atom STD_DH_LMP_PBE = 1.75107168e-02 eV/atom STD_DH_PBE = 1.69711990e-02 eV/atom COV_DH_PBE_LMP = 2.95917818e-04 (eV/atom)^2 Cp_solid_PBE = 3.56029630e-04 eV/atom/K Cp_liquid_PBE = 3.56029630e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.19074659 eV/atom MT_PBE = 1805.71137890 K STD_PBE = 38.92637752 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1849.0927973426383 STD_LMP = 36.82558684816926 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.40146037 R2SCAN_energy_eV_per_atom = -10.74094080 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 1.45635641e-02 eV/atom SEM_R2SCAN_solid = 1.62457212e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -5.20613117 R2SCAN_energy_eV_per_atom = -10.53240477 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 9.72254093e-03 eV/atom SEM_R2SCAN_liquid = 1.01015654e-02 eV/atom DH_LMP_raw_R2SCAN = 0.19532920 eV/atom DH_LMP_R2SCAN = 0.19532920 eV/atom DH_R2SCAN = 0.20853603 eV/atom STD_DH_LMP_R2SCAN = 1.75107168e-02 eV/atom STD_DH_R2SCAN = 1.91302138e-02 eV/atom COV_DH_R2SCAN_LMP = 3.33532974e-04 (eV/atom)^2 Cp_solid_R2SCAN = 3.56029630e-04 eV/atom/K Cp_liquid_R2SCAN = 3.56029630e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.20853603 eV/atom MT_R2SCAN = 1974.11585442 K STD_R2SCAN = 42.89887077 K === DFT corrections end ===