======================================================================================================= 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: -3.2117699277667000E-003 3.4406575036046000E-003 -9.4236122698401736 -9.4489445985781551 2.0283572101729000E-002 -3.1968652946081999E-003 -2.0435335160196601E-002 9.4372496055953530 -3.4831260729225001E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.424 9.449 9.437 89.753 89.958 89.961 In UNIT-cell, number of atoms: 25 32 total: 57 Inverse Matrix is: 3.5818512229898513E-005 -0.10583242950562087 2.2745360831325870E-004 -3.9088189305127803E-005 -2.2915530618705513E-004 0.10596358307449490 -0.10611644673989248 3.5986303323435709E-005 3.8610870029048715E-005 In SUPER-cell, number of atoms: 25 32 total: 57 POSCAR_STRCT atoms = 57 Accepted radius = 11 with 57 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [25, 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 = -3486.459370 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 13280.452910 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -31278.670700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -10280.598372 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 13280.452910 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1166.784082 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 21174.025180 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -22865.259230 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -1549.411920 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 17278.724460 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -23147.506300 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -3063.656270 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/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 = 6615.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6643.8628860771378 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 25399.941700 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -13118.729230 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 8357.222730 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = -2800.575236 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/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 = 9742.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9748.6008667652222 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: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 26478.425000 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -6281.907215 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = 8928.720132 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = -679.966856 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12776.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12742.623813883874 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 38546.060300 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 9900.656370 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -19722.672122 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = -1327.587670 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17709.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17710.714617226920 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -23970.931850 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -15823.711780 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = 1805.807173 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17768.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17752.373860120952 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -3484.141536 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -261.698450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -2671.976652 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 8832.109010 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = -20095.937560 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 3 Current scale = 1.037500000000001 Pressure = -8023.055290 New scale = 1.032500000000001 ============================== Iteration 4 Current scale = 1.032500000000001 Pressure = 8832.109930 Step reduced to 0.0025 New scale = 1.035000000000001 ============================== Iteration 5 Current scale = 1.035000000000001 Pressure = -581.081590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = -5361.001490 Step reduced to 0.005 New scale = 1.0300000000000011 ============================== Iteration 2 Current scale = 1.0300000000000011 Pressure = 8262.787060 Step reduced to 0.0025 New scale = 1.032500000000001 ============================== Iteration 3 Current scale = 1.032500000000001 Pressure = 2863.130792 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.032500000000001 ============================== Iteration 1 Current scale = 1.032500000000001 Pressure = -658.029630 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 11 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 3600 | 4 | 0 | 4 4000 | 2 | 2 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3986.81 K Uncertainty = 13383.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3986.8054136592004 13348.870832200515 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 2 2 4 4400 0 1 1 === Find next job to run === 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 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 13804.413420 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -43.090070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -4847.433960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -5141.391540 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = 6867.568060 Step reduced to 0.0025 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -5041.186040 Step reduced to 0.00125 New scale = 1.0487500000000007 ============================== Iteration 4 Current scale = 1.0487500000000007 Pressure = 6241.731070 Step reduced to 0.000625 New scale = 1.0493750000000008 ============================== Iteration 5 Current scale = 1.0493750000000008 Pressure = 273.058620 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/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 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 2 | 2 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4007.43 K Uncertainty = 144.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4007.6700768720020 144.65772326527670 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 2 2 4 4400 0 4 4 current fit 1 4007.6700768720020 144.65772326527670 possibilities: current fit 0 4007.6700768720020 144.65772326527670 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 -9.467451 0.128948 1006.415471 15.077169 1144.148180 0.00000032 up 4.140e-09 1500/1 -9.389262 0.186223 1453.429965 15.260932 -9.246453 0.00000188 up 5.970e-09 2000/1 -9.313764 0.250107 1952.034870 15.435955 2805.084059 0.00000097 up 5.320e-09 2800/1 -9.181590 0.360537 2813.922350 15.796041 3884.060257 -0.00000222 down 1.500e-07 3600/1 -8.998060 0.457525 3570.891485 16.468740 -6673.981365 -0.00000522 down 6.450e-08 3600/2 -8.995550 0.454259 3545.398445 16.364205 2794.042820 0.00000330 up 2.300e-07 3600/3 -8.962499 0.452801 3534.023030 16.333790 3186.134498 0.00000862 up 2.460e-07 3600/4 -9.017741 0.469878 3667.303425 16.378179 -5856.501775 -0.00000725 down 1.360e-07 4000/1 -8.423653 0.496724 3876.832005 17.230961 26082.241640 0.00008685 up 7.030e-05 4000/2 -8.838936 0.504529 3937.750570 16.785862 451.344387 0.00001001 up 1.020e-07 4000/3 -8.365900 0.506703 3954.717500 17.806389 15455.234531 0.00004649 up 9.020e-05 4000/4 -8.815252 0.501513 3914.210085 16.723331 7669.441055 0.00002140 up 1.160e-07 4400/1 -8.259891 0.560826 4377.134065 18.312429 6379.014300 0.00001663 up 1.160e-04 4400/2 -8.253306 0.570830 4455.213525 18.485850 7376.829555 0.00000938 up 1.700e-04 4400/3 -8.258419 0.560436 4374.087435 18.533026 7572.685671 0.00001200 up 1.410e-04 4400/4 -8.261436 0.561704 4383.988455 18.476036 1684.255956 0.00001255 up 1.380e-04 500/1 -9.530880 0.062114 484.787565 14.900485 1797.159130 0.00000061 up 9.650e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/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 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 2 | 2 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4007.59 K Uncertainty = 145.13 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 64 Total wall time = 21:20:13 Total seconds = 76813 Total GPU hours = 21.34 ==================================== /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [25, 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/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/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 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 2 | 2 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4007.16 K Uncertainty = 144.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4007.7754607221909 144.99286549304344 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 2 2 4 4400 0 4 4 current fit 1 4007.7754607221909 144.99286549304344 possibilities: current fit 0 4007.7754607221909 144.99286549304344 possibilities: === Find next job to run === 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 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4200, 4200, 4 Adaptive temp step = 100 4200 Start running job (temp, id) 4200 1000 ... Using closest available scale or default: 1.032500000000001 ============================== Iteration 1 Current scale = 1.032500000000001 Pressure = 28604.475300 New scale = 1.042500000000001 ============================== Iteration 2 Current scale = 1.042500000000001 Pressure = 6553.828470 New scale = 1.052500000000001 ============================== Iteration 3 Current scale = 1.052500000000001 Pressure = -9271.386870 Step reduced to 0.005 New scale = 1.0475000000000012 ============================== Iteration 4 Current scale = 1.0475000000000012 Pressure = -3481.222660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1100 ... Using scale from current temperature folder: 1.0475000000000012 ============================== Iteration 1 Current scale = 1.0475000000000012 Pressure = -3893.801050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1200 ... Using scale from current temperature folder: 1.0475000000000012 ============================== Iteration 1 Current scale = 1.0475000000000012 Pressure = -2227.560370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1300 ... Using scale from current temperature folder: 1.0475000000000012 ============================== Iteration 1 Current scale = 1.0475000000000012 Pressure = 10617.680670 New scale = 1.0575000000000012 ============================== Iteration 2 Current scale = 1.0575000000000012 Pressure = -1787.437070 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 8 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1400 ... Using scale from current temperature folder: 1.032500000000001 ============================== Iteration 1 Current scale = 1.032500000000001 Pressure = 3488.762570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1500 ... Using scale from current temperature folder: 1.032500000000001 ============================== Iteration 1 Current scale = 1.032500000000001 Pressure = 8861.476340 New scale = 1.042500000000001 ============================== Iteration 2 Current scale = 1.042500000000001 Pressure = -17340.794160 Step reduced to 0.005 New scale = 1.0375000000000012 ============================== Iteration 3 Current scale = 1.0375000000000012 Pressure = -4734.762395 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1600 ... Using scale from current temperature folder: 1.0375000000000012 ============================== Iteration 1 Current scale = 1.0375000000000012 Pressure = -10846.163146 Step reduced to 0.005 New scale = 1.0325000000000013 ============================== Iteration 2 Current scale = 1.0325000000000013 Pressure = 905.863211 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1700 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = 8209.598682 New scale = 1.0425000000000013 ============================== Iteration 2 Current scale = 1.0425000000000013 Pressure = -16768.416396 Step reduced to 0.005 New scale = 1.0375000000000014 ============================== Iteration 3 Current scale = 1.0375000000000014 Pressure = -5300.565655 New scale = 1.0325000000000015 ============================== Iteration 4 Current scale = 1.0325000000000015 Pressure = 8209.601253 Step reduced to 0.0025 New scale = 1.0350000000000015 ============================== Iteration 5 Current scale = 1.0350000000000015 Pressure = -1812.620600 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 12 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 | 4 | 0 | 4 4000 | 4 | 4 | 8 4200 | 0 | 4 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3982.03 K Uncertainty = 63.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3982.0720106462304 63.859782275605610 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 4 4 8 4200 0 4 4 4400 0 4 4 current fit 1 3982.0720106462304 63.859782275605610 possibilities: current fit 0 3982.0720106462304 63.859782275605610 possibilities: === Find next job to run === 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 4000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 16 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 4000, 4000, 16 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1800 ... Using scale from current temperature folder: 1.0350000000000015 ============================== Iteration 1 Current scale = 1.0350000000000015 Pressure = -5962.292190 Step reduced to 0.005 New scale = 1.0300000000000016 ============================== Iteration 2 Current scale = 1.0300000000000016 Pressure = 10421.075160 Step reduced to 0.0025 New scale = 1.0325000000000015 ============================== Iteration 3 Current scale = 1.0325000000000015 Pressure = 2801.615720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1900 ... Using scale from current temperature folder: 1.0325000000000015 ============================== Iteration 1 Current scale = 1.0325000000000015 Pressure = 7117.981526 New scale = 1.0425000000000015 ============================== Iteration 2 Current scale = 1.0425000000000015 Pressure = -18723.034900 Step reduced to 0.005 New scale = 1.0375000000000016 ============================== Iteration 3 Current scale = 1.0375000000000016 Pressure = -4506.138420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 2000 ... Using scale from current temperature folder: 1.0375000000000016 ============================== Iteration 1 Current scale = 1.0375000000000016 Pressure = -1329.123255 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 2100 ... Using scale from current temperature folder: 1.0375000000000016 ============================== Iteration 1 Current scale = 1.0375000000000016 Pressure = -6618.337140 Step reduced to 0.005 New scale = 1.0325000000000017 ============================== Iteration 2 Current scale = 1.0325000000000017 Pressure = 4353.339430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 2200 ... Using scale from current temperature folder: 1.0325000000000017 ============================== Iteration 1 Current scale = 1.0325000000000017 Pressure = 6087.978120 New scale = 1.0425000000000018 ============================== Iteration 2 Current scale = 1.0425000000000018 Pressure = -21925.291470 Step reduced to 0.005 New scale = 1.0375000000000019 ============================== Iteration 3 Current scale = 1.0375000000000019 Pressure = -10604.029770 New scale = 1.032500000000002 ============================== Iteration 4 Current scale = 1.032500000000002 Pressure = 5947.154390 Step reduced to 0.0025 New scale = 1.035000000000002 ============================== Iteration 5 Current scale = 1.035000000000002 Pressure = -2858.865080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 2300 ... Using scale from current temperature folder: 1.035000000000002 ============================== Iteration 1 Current scale = 1.035000000000002 Pressure = -3263.000677 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 2400 ... Using scale from current temperature folder: 1.035000000000002 ============================== Iteration 1 Current scale = 1.035000000000002 Pressure = -2008.337671 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 2500 ... Using scale from current temperature folder: 1.035000000000002 ============================== Iteration 1 Current scale = 1.035000000000002 Pressure = -4145.102310 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out Collected 33 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 15 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 | 4 | 0 | 4 4000 | 9 | 7 | 16 4200 | 0 | 4 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4006.76 K Uncertainty = 41.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4006.9539073285378 41.841436565894504 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 9 7 16 4200 0 4 4 4400 0 4 4 current fit 1 4006.9539073285378 41.841436565894504 possibilities: current fit 0 4006.9539073285378 41.841436565894504 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 -9.467451 0.128948 1006.415471 15.077169 1144.148180 0.00000032 up 4.140e-09 1500/1 -9.389262 0.186223 1453.429965 15.260932 -9.246453 0.00000188 up 5.970e-09 2000/1 -9.313764 0.250107 1952.034870 15.435955 2805.084059 0.00000097 up 5.320e-09 2800/1 -9.181590 0.360537 2813.922350 15.796041 3884.060257 -0.00000222 down 1.500e-07 3600/1 -8.998060 0.457525 3570.891485 16.468740 -6673.981365 -0.00000522 down 6.450e-08 3600/2 -8.995550 0.454259 3545.398445 16.364205 2794.042820 0.00000330 up 2.300e-07 3600/3 -8.962499 0.452801 3534.023030 16.333790 3186.134498 0.00000862 up 2.460e-07 3600/4 -9.017741 0.469878 3667.303425 16.378179 -5856.501775 -0.00000725 down 1.360e-07 4000/1 -8.423653 0.496724 3876.832005 17.230961 26082.241640 0.00008685 up 7.030e-05 4000/10 -8.483942 0.490474 3828.052290 17.274094 26035.184611 0.00005780 up 1.960e-05 4000/11 -8.710386 0.513621 4008.707820 16.920732 14758.477449 0.00003016 up 6.210e-07 4000/12 -8.406247 0.498892 3893.752225 17.267268 26607.840610 0.00008154 up 5.710e-05 4000/13 -8.779719 0.493771 3853.781730 16.847166 6320.479760 0.00001763 up 3.340e-08 4000/14 -8.697230 0.505600 3946.104635 17.033426 7161.675646 0.00002411 up 8.500e-07 4000/15 -8.798304 0.515664 4024.653885 16.844653 7937.578795 0.00001635 up 1.940e-07 4000/16 -8.426346 0.493018 3847.903580 17.287654 29802.326110 0.00005788 up 5.520e-05 4000/2 -8.838936 0.504529 3937.750570 16.785862 451.344387 0.00001001 up 1.020e-07 4000/3 -8.365900 0.506703 3954.717500 17.806389 15455.234531 0.00004649 up 9.020e-05 4000/4 -8.815252 0.501513 3914.210085 16.723331 7669.441055 0.00002140 up 1.160e-07 4000/5 -8.548996 0.486590 3797.735885 17.062733 16997.888310 0.00005312 up 1.710e-05 4000/6 -8.813959 0.520170 4059.823635 16.878181 349.120681 0.00000386 up 2.610e-07 4000/7 -8.763710 0.496953 3878.620855 16.795311 15739.111845 0.00002394 up 9.970e-07 4000/8 -8.565876 0.493328 3850.328490 17.103314 14203.951234 0.00004104 up 3.950e-06 4000/9 -8.906482 0.516523 4031.357465 16.730725 -5238.653608 0.00000292 up 3.990e-07 4200/1 -8.321175 0.536234 4185.199810 18.079985 9067.417965 0.00001801 up 1.500e-04 4200/2 -8.300408 0.532539 4156.362220 18.324825 4102.994425 0.00000881 up 1.030e-04 4200/3 -8.289599 0.535229 4177.356510 18.292114 1147.269520 0.00001508 up 1.010e-04 4200/4 -8.279040 0.535750 4181.420825 18.381639 803.678449 0.00001295 up 1.200e-04 4400/1 -8.259891 0.560826 4377.134065 18.312429 6379.014300 0.00001663 up 1.160e-04 4400/2 -8.253306 0.570830 4455.213525 18.485850 7376.829555 0.00000938 up 1.700e-04 4400/3 -8.258419 0.560436 4374.087435 18.533026 7572.685671 0.00001200 up 1.410e-04 4400/4 -8.261436 0.561704 4383.988455 18.476036 1684.255956 0.00001255 up 1.380e-04 500/1 -9.530880 0.062114 484.787565 14.900485 1797.159130 0.00000061 up 9.650e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/summary.out Collected 33 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 15 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 | 4 | 0 | 4 4000 | 9 | 7 | 16 4200 | 0 | 4 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4006.87 K Uncertainty = 41.90 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/71f005dd-b042-404d-b0f7-3667c2ab182b/C25Zr32/Dir_lammps/cost_table.out Collected 116 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 33 Total log files (incl. subruns) = 116 Total wall time = 42:06:50 Total seconds = 151610 Total GPU hours = 42.11 ==================================== === PBE correction === N rows with PBE energy = 20 MT_LMP = 4006.8727017262195 STD_LMP = 41.9027706833323 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.83808991 PBE_energy_eV_per_atom = -8.93725976 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.39013108 PBE_energy_eV_per_atom = -8.46876605 DH_LMP_raw_PBE = 0.44795883 eV/atom DH_LMP_PBE = 0.41660831 eV/atom DH_PBE = 0.43714319 eV/atom Cp_solid_PBE = 2.05139959e-04 eV/atom/K Cp_liquid_PBE = 3.04306039e-04 eV/atom/K Cp_avg_PBE = 2.54722999e-04 eV/atom/K DeltaT_PBE = 123.08 K DH_raw_PBE = 0.46849371 eV/atom MT_PBE = 4204.37387559 K