======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps ['C', 'N', 'U'] elements: ['C', 'N', 'U'] counts: [16, 16, 32] 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 = 8082.316750 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -34026.214400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -14210.046300 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 8082.333240 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -3512.168856 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 15438.709230 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -27514.207200 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -6966.417910 New scale = 1.0025000000000004 ============================== Iteration 4 Current scale = 1.0025000000000004 Pressure = 15438.795980 Step reduced to 0.0025 New scale = 1.0050000000000003 ============================== Iteration 5 Current scale = 1.0050000000000003 Pressure = 4175.600119 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000003 ============================== Iteration 1 Current scale = 1.0050000000000003 Pressure = 20816.123800 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = -19708.949750 Step reduced to 0.005 New scale = 1.0100000000000005 ============================== Iteration 3 Current scale = 1.0100000000000005 Pressure = -872.182495 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000005 ============================== Iteration 1 Current scale = 1.0100000000000005 Pressure = 21080.077800 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = -11785.514796 Step reduced to 0.005 New scale = 1.0150000000000006 ============================== Iteration 3 Current scale = 1.0150000000000006 Pressure = 6133.931524 Step reduced to 0.0025 New scale = 1.0175000000000005 ============================== Iteration 4 Current scale = 1.0175000000000005 Pressure = -3594.258480 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6615.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6604.5650175036908 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 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 27905.391800 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 15522.353020 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -13940.446230 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = -8444.680650 New scale = 1.0275000000000007 ============================== Iteration 5 Current scale = 1.0275000000000007 Pressure = 3850.498420 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9729.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9746.4030174462769 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 51201.500340 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = 21758.049850 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = 4417.256140 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14306.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14317.451481243175 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -25434.227510 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = 3905.358700 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14354.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14384.005324352200 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 19128.619900 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -24125.835400 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = -4637.285881 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 682.083940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 2567.611100 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 4742.439451 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 4039.281964 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -6114.258721 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = 9904.973630 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = -2884.676250 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.95 K Uncertainty = 309.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.9634165656494 307.26189520550264 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 11745.558382 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -17644.196566 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = 993.339867 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.02 K Uncertainty = 184.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.8226987704920 183.10426100498145 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 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 next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = 2186.322268 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = -34.232020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = 4152.275740 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.38 K Uncertainty = 115.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.4370621713979 115.88916024149528 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.4370621713979 115.88916024149528 possibilities: current fit 0 2879.4370621713979 115.88916024149528 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 -10.623087 0.128405 1001.206049 14.944777 737.937640 -0.00000005 down 5.830e-09 1500/1 -10.546282 0.193101 1505.660280 15.110114 -2199.273767 0.00000047 up 1.860e-08 2000/1 -10.436439 0.256710 2001.631850 15.356949 1366.306393 -0.00000218 down 6.860e-08 2400/1 -10.332407 0.306751 2391.818880 15.698123 -461.058093 -0.00000705 down 3.860e-08 2400/2 -10.358158 0.312856 2439.417040 15.554590 2829.019160 -0.00000747 down 8.080e-08 2400/3 -10.367695 0.305981 2385.814470 15.560315 -495.795251 -0.00000232 down 2.470e-10 2400/4 -10.357749 0.305273 2380.293615 15.546910 1761.739763 -0.00000575 down 2.940e-07 2800/1 -10.245566 0.359476 2802.927450 15.976121 -1954.533561 -0.00000175 down 4.830e-08 2800/2 -9.976418 0.345238 2691.904245 16.627283 6892.002105 0.00001990 up 3.000e-05 2800/3 -10.263497 0.359835 2805.726300 15.787866 10393.060645 -0.00000316 down 1.310e-07 2800/4 -10.245538 0.360303 2809.376045 16.016426 -4718.170261 -0.00001046 down 3.320e-08 3200/1 -9.838087 0.410059 3197.330405 17.528956 -1312.032268 0.00000308 up 7.500e-05 3200/2 -9.825379 0.413382 3223.244470 17.468316 -2750.686737 0.00000538 up 7.160e-05 3200/3 -9.835390 0.409670 3194.299550 17.633094 -2902.709968 0.00000652 up 9.700e-05 3200/4 -9.834119 0.408832 3187.769095 17.576803 -2142.833655 0.00000901 up 1.010e-04 3600/1 -9.752743 0.450628 3513.661780 17.984068 2089.015029 0.00000338 up 7.380e-05 500/1 -10.692776 0.064035 499.299008 14.744965 3820.185367 -0.00000001 down 2.270e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.07 K Uncertainty = 114.37 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 60 Total wall time = 7:13:20 Total seconds = 26000 Total GPU hours = 7.22 ==================================== /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps ['C', 'N', 'U'] elements: ['C', 'N', 'U'] counts: [16, 16, 32] 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/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2878.50 K Uncertainty = 114.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2878.9093663132221 114.91961391097534 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2878.9093663132221 114.91961391097534 possibilities: current fit 0 2878.9093663132221 114.91961391097534 possibilities: === 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 next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = -32046.581400 Step reduced to 0.005 New scale = 1.035000000000001 ============================== Iteration 2 Current scale = 1.035000000000001 Pressure = -3540.350150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 2365.086742 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 980.314870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 5240.593630 New scale = 1.045000000000001 ============================== Iteration 2 Current scale = 1.045000000000001 Pressure = -14268.943276 Step reduced to 0.005 New scale = 1.0400000000000011 ============================== Iteration 3 Current scale = 1.0400000000000011 Pressure = 678.160740 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = -14484.182834 Step reduced to 0.005 New scale = 1.027500000000001 ============================== Iteration 2 Current scale = 1.027500000000001 Pressure = 4559.395419 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.027500000000001 ============================== Iteration 1 Current scale = 1.027500000000001 Pressure = 11508.169070 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = -12362.783680 Step reduced to 0.005 New scale = 1.032500000000001 ============================== Iteration 3 Current scale = 1.032500000000001 Pressure = 1307.389080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.032500000000001 ============================== Iteration 1 Current scale = 1.032500000000001 Pressure = -13266.696500 Step reduced to 0.005 New scale = 1.0275000000000012 ============================== Iteration 2 Current scale = 1.0275000000000012 Pressure = 15665.850560 Step reduced to 0.0025 New scale = 1.0300000000000011 ============================== Iteration 3 Current scale = 1.0300000000000011 Pressure = 5895.466002 New scale = 1.032500000000001 ============================== Iteration 4 Current scale = 1.032500000000001 Pressure = -16681.471910 Step reduced to 0.00125 New scale = 1.031250000000001 ============================== Iteration 5 Current scale = 1.031250000000001 Pressure = 6086.509840 Step reduced to 0.000625 New scale = 1.0318750000000012 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0318750000000012 ============================== Iteration 1 Current scale = 1.0318750000000012 Pressure = -3763.964890 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 7 | 1 | 8 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2858.74 K Uncertainty = 44.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2858.5590564760437 44.797121495307422 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 7 1 8 3000 0 4 4 3200 0 4 4 3600 0 1 1 current fit 1 2858.5590564760437 44.797121495307422 possibilities: current fit 0 2858.5590564760437 44.797121495307422 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 -10.623087 0.128405 1001.206049 14.944777 737.937640 -0.00000005 down 5.830e-09 1500/1 -10.546282 0.193101 1505.660280 15.110114 -2199.273767 0.00000047 up 1.860e-08 2000/1 -10.436439 0.256710 2001.631850 15.356949 1366.306393 -0.00000218 down 6.860e-08 2400/1 -10.332407 0.306751 2391.818880 15.698123 -461.058093 -0.00000705 down 3.860e-08 2400/2 -10.358158 0.312856 2439.417040 15.554590 2829.019160 -0.00000747 down 8.080e-08 2400/3 -10.367695 0.305981 2385.814470 15.560315 -495.795251 -0.00000232 down 2.470e-10 2400/4 -10.357749 0.305273 2380.293615 15.546910 1761.739763 -0.00000575 down 2.940e-07 2800/1 -10.245566 0.359476 2802.927450 15.976121 -1954.533561 -0.00000175 down 4.830e-08 2800/2 -9.976418 0.345238 2691.904245 16.627283 6892.002105 0.00001990 up 3.000e-05 2800/3 -10.263497 0.359835 2805.726300 15.787866 10393.060645 -0.00000316 down 1.310e-07 2800/4 -10.245538 0.360303 2809.376045 16.016426 -4718.170261 -0.00001046 down 3.320e-08 2800/5 -10.279341 0.356261 2777.853570 15.885282 -56.662990 -0.00000628 down 3.340e-07 2800/6 -10.138502 0.366169 2855.111710 16.065792 10283.523885 0.00001900 up 1.350e-06 2800/7 -10.235151 0.364139 2839.287475 16.011389 -1356.532616 -0.00000891 down 1.870e-07 2800/8 -10.302986 0.355667 2773.225195 15.633463 11025.167040 -0.00000256 down 3.590e-08 3000/1 -9.930533 0.372710 2906.113015 16.518835 13821.435695 0.00004576 up 2.130e-05 3000/2 -9.907264 0.381808 2977.050115 16.907978 17225.215860 0.00002547 up 4.920e-05 3000/3 -9.882666 0.377434 2942.947250 17.008589 10958.669710 0.00002570 up 4.110e-05 3000/4 -9.881130 0.384159 2995.387865 17.027863 7087.262850 0.00002457 up 4.250e-05 3200/1 -9.838087 0.410059 3197.330405 17.528956 -1312.032268 0.00000308 up 7.500e-05 3200/2 -9.825379 0.413382 3223.244470 17.468316 -2750.686737 0.00000538 up 7.160e-05 3200/3 -9.835390 0.409670 3194.299550 17.633094 -2902.709968 0.00000652 up 9.700e-05 3200/4 -9.834119 0.408832 3187.769095 17.576803 -2142.833655 0.00000901 up 1.010e-04 3600/1 -9.752743 0.450628 3513.661780 17.984068 2089.015029 0.00000338 up 7.380e-05 500/1 -10.692776 0.064035 499.299008 14.744965 3820.185367 -0.00000001 down 2.270e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 7 | 1 | 8 3000 | 0 | 4 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2858.94 K Uncertainty = 45.04 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/cost_table.out Collected 86 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 86 Total wall time = 10:46:04 Total seconds = 38764 Total GPU hours = 10.77 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2858.938908279195 STD_LMP = 45.04250714154894 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.24166953 PBE_energy_eV_per_atom = -10.33880947 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.88585703 PBE_energy_eV_per_atom = -9.99864715 DH_LMP_raw_PBE = 0.35581250 eV/atom DH_LMP_PBE = 0.32543777 eV/atom DH_PBE = 0.30978759 eV/atom Cp_solid_PBE = 1.92681199e-04 eV/atom/K Cp_liquid_PBE = 1.87002930e-04 eV/atom/K Cp_avg_PBE = 1.89842064e-04 eV/atom/K DeltaT_PBE = 160.00 K DH_raw_PBE = 0.34016232 eV/atom MT_PBE = 2721.45365148 K