======================================================================================================= 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/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps ['C', 'N', 'Lu'] elements: ['C', 'N', 'Lu'] 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 = 20135.163200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -19959.119200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -92.075800 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 22179.687900 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -16782.382200 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 1876.018970 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 20935.185100 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -15499.230700 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 3162.370880 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 50502.321300 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 21327.930660 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -12687.727730 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 3097.006760 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/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 = 6632.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6602.4356573946670 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 30965.549810 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 17985.552228 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -564.737050 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/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 = 9727.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.6436678826885 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 36308.679200 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = 13558.414480 New scale = 1.0700000000000005 ============================== Iteration 3 Current scale = 1.0700000000000005 Pressure = 4391.922130 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/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 = 14281.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14248.975882278248 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: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = -1109.671100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13779.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13747.793036866011 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = -26535.557080 Step reduced to 0.005 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = 393.913621 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = -2969.186724 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = 520.406793 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 48.417080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = -13211.285944 Step reduced to 0.005 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = 10906.931486 Step reduced to 0.0025 New scale = 1.0675000000000006 ============================== Iteration 3 Current scale = 1.0675000000000006 Pressure = 23458.705300 New scale = 1.0700000000000005 ============================== Iteration 4 Current scale = 1.0700000000000005 Pressure = -2709.314150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 3997.400200 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 | 4 | 0 | 4 3600 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3580.90 K Uncertainty = 10226.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3580.9031413758421 10235.659685493540 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 25866.438300 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = 5655.118490 New scale = 1.0900000000000005 ============================== Iteration 3 Current scale = 1.0900000000000005 Pressure = -12190.979119 Step reduced to 0.005 New scale = 1.0850000000000006 ============================== Iteration 4 Current scale = 1.0850000000000006 Pressure = -5424.531904 New scale = 1.0800000000000007 ============================== Iteration 5 Current scale = 1.0800000000000007 Pressure = 4359.180610 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3579.78 K Uncertainty = 10813.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3579.7819168637184 10832.828185113345 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0800000000000007 ============================== Iteration 1 Current scale = 1.0800000000000007 Pressure = 16450.496950 New scale = 1.0900000000000007 ============================== Iteration 2 Current scale = 1.0900000000000007 Pressure = 7.747860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0900000000000007 ============================== Iteration 1 Current scale = 1.0900000000000007 Pressure = -13581.296290 Step reduced to 0.005 New scale = 1.0850000000000009 ============================== Iteration 2 Current scale = 1.0850000000000009 Pressure = 10461.874206 Step reduced to 0.0025 New scale = 1.0875000000000008 ============================== Iteration 3 Current scale = 1.0875000000000008 Pressure = -8251.251670 Step reduced to 0.00125 New scale = 1.0862500000000008 ============================== Iteration 4 Current scale = 1.0862500000000008 Pressure = -7001.668030 New scale = 1.0850000000000009 ============================== Iteration 5 Current scale = 1.0850000000000009 Pressure = 16238.465860 Step reduced to 0.000625 New scale = 1.085625000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.085625000000001 ============================== Iteration 1 Current scale = 1.085625000000001 Pressure = 6906.397750 New scale = 1.095625000000001 ============================== Iteration 2 Current scale = 1.095625000000001 Pressure = 2985.100600 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.77 K Uncertainty = 110.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3519.4047351557874 110.65499529331569 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 current fit 1 3519.4047351557874 110.65499529331569 possibilities: current fit 0 3519.4047351557874 110.65499529331569 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 -7.455370 0.126022 982.627811 14.591557 819.896987 0.00000063 up 1.090e-08 1500/1 -7.445555 0.193182 1506.291040 15.263063 -5312.288070 -0.00000771 down 4.420e-08 2000/1 -7.341669 0.262074 2043.458835 15.811619 -8544.903072 -0.00000921 down 2.250e-07 2800/1 -7.249717 0.361703 2820.289400 16.575195 -4082.395395 -0.00000775 down 1.040e-07 3200/1 -7.098638 0.407380 3176.448260 17.093574 3153.293503 -0.00000096 down 4.210e-07 3200/2 -7.100236 0.412206 3214.070600 17.300819 147.302512 -0.00000318 down 4.190e-08 3200/3 -7.104546 0.412336 3215.088255 17.242650 469.659224 -0.00000005 down 4.590e-07 3200/4 -7.063040 0.400997 3126.674740 17.450872 740.364023 0.00000159 up 5.770e-07 3600/1 -6.925567 0.454019 3540.103010 17.938212 8155.199485 0.00001522 up 5.490e-06 3600/2 -6.739447 0.453630 3537.065685 19.002214 19056.181055 0.00002328 up 4.320e-05 3600/3 -6.895247 0.462188 3603.796155 18.253225 6724.328332 0.00001522 up 1.470e-05 3600/4 -6.919834 0.455071 3548.307470 17.884550 13406.504785 0.00001671 up 1.790e-06 4000/1 -6.667320 0.511363 3987.228355 19.798353 16308.405332 -0.00000011 down 6.570e-05 4000/2 -6.652562 0.505756 3943.508625 19.852703 18788.290965 0.00001543 up 7.090e-05 4000/3 -6.707194 0.511539 3988.595450 19.714945 18593.558090 -0.00000020 down 9.100e-05 4000/4 -6.666018 0.512250 3994.145355 20.220534 6938.077684 0.00000890 up 8.880e-05 500/1 -7.525521 0.064353 501.774554 14.351168 1037.884910 -0.00000010 down 2.960e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.48 K Uncertainty = 110.83 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 61 Total wall time = 7:09:57 Total seconds = 25797 Total GPU hours = 7.17 ==================================== /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps ['C', 'N', 'Lu'] elements: ['C', 'N', 'Lu'] 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/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.51 K Uncertainty = 110.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3519.3489776276242 109.93959630105573 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 current fit 1 3519.3489776276242 109.93959630105573 possibilities: current fit 0 3519.3489776276242 109.93959630105573 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = 14812.480280 New scale = 1.0750000000000006 ============================== Iteration 2 Current scale = 1.0750000000000006 Pressure = 5214.105930 New scale = 1.0850000000000006 ============================== Iteration 3 Current scale = 1.0850000000000006 Pressure = -28997.205330 Step reduced to 0.005 New scale = 1.0800000000000007 ============================== Iteration 4 Current scale = 1.0800000000000007 Pressure = -29829.110924 New scale = 1.0750000000000008 ============================== Iteration 5 Current scale = 1.0750000000000008 Pressure = -835.667920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0750000000000008 ============================== Iteration 1 Current scale = 1.0750000000000008 Pressure = -2776.482960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0750000000000008 ============================== Iteration 1 Current scale = 1.0750000000000008 Pressure = -17345.111650 Step reduced to 0.005 New scale = 1.070000000000001 ============================== Iteration 2 Current scale = 1.070000000000001 Pressure = 790.894240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.070000000000001 ============================== Iteration 1 Current scale = 1.070000000000001 Pressure = 10920.862550 New scale = 1.080000000000001 ============================== Iteration 2 Current scale = 1.080000000000001 Pressure = -14492.454930 Step reduced to 0.005 New scale = 1.075000000000001 ============================== Iteration 3 Current scale = 1.075000000000001 Pressure = -12551.979280 New scale = 1.0700000000000012 ============================== Iteration 4 Current scale = 1.0700000000000012 Pressure = 6337.053390 Step reduced to 0.0025 New scale = 1.0725000000000011 ============================== Iteration 5 Current scale = 1.0725000000000011 Pressure = -7786.715836 Step reduced to 0.00125 New scale = 1.0712500000000011 Now running full trajectory... Completed! ============================== 3600, 3600, 8 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1400 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 2295.943967 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1500 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 12460.907300 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = -19413.103083 Step reduced to 0.005 New scale = 1.0750000000000006 ============================== Iteration 3 Current scale = 1.0750000000000006 Pressure = -5009.459657 New scale = 1.0700000000000007 ============================== Iteration 4 Current scale = 1.0700000000000007 Pressure = -2702.615070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1600 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = -3433.749420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1700 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 1306.550336 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 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 | 4 | 0 | 4 3400 | 4 | 0 | 4 3600 | 1 | 7 | 8 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3538.14 K Uncertainty = 46.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3537.9361734346271 45.923786148324176 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3400 4 0 4 3600 1 7 8 4000 0 4 4 current fit 1 3537.9361734346271 45.923786148324176 possibilities: current fit 0 3537.9361734346271 45.923786148324176 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 -7.455370 0.126022 982.627811 14.591557 819.896987 0.00000063 up 1.090e-08 1500/1 -7.445555 0.193182 1506.291040 15.263063 -5312.288070 -0.00000771 down 4.420e-08 2000/1 -7.341669 0.262074 2043.458835 15.811619 -8544.903072 -0.00000921 down 2.250e-07 2800/1 -7.249717 0.361703 2820.289400 16.575195 -4082.395395 -0.00000775 down 1.040e-07 3200/1 -7.098638 0.407380 3176.448260 17.093574 3153.293503 -0.00000096 down 4.210e-07 3200/2 -7.100236 0.412206 3214.070600 17.300819 147.302512 -0.00000318 down 4.190e-08 3200/3 -7.104546 0.412336 3215.088255 17.242650 469.659224 -0.00000005 down 4.590e-07 3200/4 -7.063040 0.400997 3126.674740 17.450872 740.364023 0.00000159 up 5.770e-07 3400/1 -7.031493 0.440422 3434.083125 17.662395 4465.163378 -0.00000099 down 6.430e-07 3400/2 -7.060245 0.434393 3387.068415 17.254177 9582.863725 0.00000401 up 6.100e-07 3400/3 -7.003945 0.430509 3356.789435 17.780247 -1629.407255 0.00000456 up 7.180e-07 3400/4 -6.906888 0.430084 3353.472335 18.177523 8585.515380 0.00001086 up 1.450e-06 3600/1 -6.925567 0.454019 3540.103010 17.938212 8155.199485 0.00001522 up 5.490e-06 3600/2 -6.739447 0.453630 3537.065685 19.002214 19056.181055 0.00002328 up 4.320e-05 3600/3 -6.895247 0.462188 3603.796155 18.253225 6724.328332 0.00001522 up 1.470e-05 3600/4 -6.919834 0.455071 3548.307470 17.884550 13406.504785 0.00001671 up 1.790e-06 3600/5 -6.813422 0.439015 3423.108650 18.633875 20200.340497 0.00001452 up 2.260e-05 3600/6 -6.943893 0.463997 3617.900655 18.131687 6135.318689 0.00000512 up 5.690e-06 3600/7 -6.818724 0.448330 3495.742560 18.587080 7757.560501 0.00002006 up 2.300e-05 3600/8 -6.876404 0.457667 3568.546935 17.989429 17640.539245 0.00002465 up 1.050e-05 4000/1 -6.667320 0.511363 3987.228355 19.798353 16308.405332 -0.00000011 down 6.570e-05 4000/2 -6.652562 0.505756 3943.508625 19.852703 18788.290965 0.00001543 up 7.090e-05 4000/3 -6.707194 0.511539 3988.595450 19.714945 18593.558090 -0.00000020 down 9.100e-05 4000/4 -6.666018 0.512250 3994.145355 20.220534 6938.077684 0.00000890 up 8.880e-05 500/1 -7.525521 0.064353 501.774554 14.351168 1037.884910 -0.00000010 down 2.960e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 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 | 4 | 0 | 4 3400 | 4 | 0 | 4 3600 | 1 | 7 | 8 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3537.82 K Uncertainty = 46.04 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/2576689f-d7b4-4c43-9ebc-a84b1e9d8013/C16N16Lu32/Dir_lammps/cost_table.out Collected 89 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 89 Total wall time = 10:35:19 Total seconds = 38119 Total GPU hours = 10.59 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3537.823497219961 STD_LMP = 46.037524267845086 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.06041030 PBE_energy_eV_per_atom = -7.02465329 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.84109896 PBE_energy_eV_per_atom = -6.82244511 DH_LMP_raw_PBE = 0.21931134 eV/atom DH_LMP_PBE = 0.12886065 eV/atom DH_PBE = 0.11175750 eV/atom Cp_solid_PBE = 1.88438925e-04 eV/atom/K Cp_liquid_PBE = 4.52059117e-04 eV/atom/K Cp_avg_PBE = 2.82658388e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.20220818 eV/atom MT_PBE = 3068.26241662 K