======================================================================================================= 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: -2.1096030321306299E-002 -4.7059699804883996E-003 9.4213385743015809 -9.4309461693419507 3.3899078065640097E-002 2.1194963190101501E-002 3.3779831804195901E-002 -9.4358034035294569 4.6942733308718999E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.421 9.431 9.436 90.411 89.943 89.743 In UNIT-cell, number of atoms: 28 32 total: 60 Inverse Matrix is: 2.3873610381507123E-004 -0.10603579860230748 -3.8106339712048028E-004 5.3660168503716336E-005 -3.7972250516738197E-004 -0.10598070794818952 0.10614259120619268 -2.3762243204749706E-004 -5.3790759253405811E-005 In SUPER-cell, number of atoms: 28 32 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 11 with 60 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [28, 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 = -2299.525664 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 = 18692.787730 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -31222.986400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8019.735614 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 18692.786380 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 5142.833560 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 10963.985550 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -34327.151400 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -12608.199270 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 10963.982980 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = -1318.944333 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 = 23272.735500 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -23531.392900 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -1423.127050 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/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 = 6641.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6605.1422788027494 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 = 25810.818100 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -21055.054070 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 4044.334870 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/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 = 9746.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9746.1099864573916 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: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 25910.335200 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -7128.061526 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = 10527.531670 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = 978.773700 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/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 = 12759.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12753.508883334091 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 57096.280100 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 28384.521500 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 195.222820 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/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 = 17720.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17792.263752662653 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: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -44279.342510 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = -30237.900790 New scale = 1.0350000000000008 ============================== Iteration 3 Current scale = 1.0350000000000008 Pressure = -14606.681460 New scale = 1.030000000000001 ============================== Iteration 4 Current scale = 1.030000000000001 Pressure = -3239.808330 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16690.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16713.093671500214 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 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.030000000000001 ============================== Iteration 1 Current scale = 1.030000000000001 Pressure = 8903.983372 New scale = 1.040000000000001 ============================== Iteration 2 Current scale = 1.040000000000001 Pressure = -18274.916880 Step reduced to 0.005 New scale = 1.035000000000001 ============================== Iteration 3 Current scale = 1.035000000000001 Pressure = -5083.992485 New scale = 1.0300000000000011 ============================== Iteration 4 Current scale = 1.0300000000000011 Pressure = 8537.899690 Step reduced to 0.0025 New scale = 1.032500000000001 ============================== Iteration 5 Current scale = 1.032500000000001 Pressure = 1341.948612 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.032500000000001 ============================== Iteration 1 Current scale = 1.032500000000001 Pressure = 7458.995650 New scale = 1.042500000000001 ============================== Iteration 2 Current scale = 1.042500000000001 Pressure = -17997.665740 Step reduced to 0.005 New scale = 1.0375000000000012 ============================== Iteration 3 Current scale = 1.0375000000000012 Pressure = -11364.963610 New scale = 1.0325000000000013 ============================== Iteration 4 Current scale = 1.0325000000000013 Pressure = 6060.088970 Step reduced to 0.0025 New scale = 1.0350000000000013 ============================== Iteration 5 Current scale = 1.0350000000000013 Pressure = 187.612845 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0350000000000013 ============================== Iteration 1 Current scale = 1.0350000000000013 Pressure = 4503.257760 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 475.301100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -5219.892379 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = 10343.474010 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 9343.232800 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -264.960070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 12598.874560 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = 1395.751500 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.76 K Uncertainty = 106.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.2393554696591 106.63982168984984 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 4 0 4 4400 0 4 4 current fit 1 4199.2393554696591 106.63982168984984 possibilities: current fit 0 4199.2393554696591 106.63982168984984 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 -9.516103 0.124941 974.709033 14.399726 -2921.318987 0.00000104 up 1.290e-08 1500/1 -9.451510 0.194197 1514.997305 14.538495 -1316.824786 -0.00000084 down 2.460e-08 2000/1 -9.373132 0.252485 1969.724475 14.704419 1558.323249 0.00000095 up 8.900e-10 2800/1 -9.224665 0.348906 2721.936830 15.097729 2739.080623 0.00000592 up 2.920e-08 3600/1 -9.083679 0.459407 3583.990570 15.634547 -13148.450465 0.00000061 up 9.460e-08 4000/1 -8.955506 0.517756 4039.192365 15.803739 10366.729110 0.00001927 up 4.750e-07 4000/2 -8.924050 0.506668 3952.691540 15.964845 2694.391045 0.00000896 up 3.320e-07 4000/3 -8.956122 0.519458 4052.471435 16.070658 -15394.851915 -0.00000465 down 1.350e-07 4000/4 -8.984322 0.517286 4035.524945 15.758420 3281.510694 0.00000542 up 9.940e-08 4400/1 -8.264769 0.564304 4402.335075 17.673760 13514.791267 0.00001828 up 1.270e-04 4400/2 -8.279087 0.563012 4392.249545 17.205444 27856.318195 0.00005936 up 1.340e-04 4400/3 -8.268361 0.563812 4398.493410 17.401890 21934.426980 0.00004586 up 1.110e-04 4400/4 -8.253873 0.570115 4447.664105 17.907852 4211.581434 0.00001226 up 1.410e-04 500/1 -9.587719 0.064452 502.812396 14.191870 363.706065 -0.00000001 down 9.130e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.09 K Uncertainty = 106.67 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 60 Total wall time = 6:13:42 Total seconds = 22422 Total GPU hours = 6.23 ==================================== /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [28, 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/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.51 K Uncertainty = 106.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4198.9769408408119 106.76306413377011 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 4 0 4 4400 0 4 4 current fit 1 4198.9769408408119 106.76306413377011 possibilities: current fit 0 4198.9769408408119 106.76306413377011 possibilities: === Find next job to run === 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 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: 1.0350000000000013 ============================== Iteration 1 Current scale = 1.0350000000000013 Pressure = -8039.829526 Step reduced to 0.005 New scale = 1.0300000000000014 ============================== Iteration 2 Current scale = 1.0300000000000014 Pressure = 9905.923490 Step reduced to 0.0025 New scale = 1.0325000000000013 ============================== Iteration 3 Current scale = 1.0325000000000013 Pressure = -1228.691350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1100 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = 1936.776460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1200 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = 5329.663120 New scale = 1.0425000000000013 ============================== Iteration 2 Current scale = 1.0425000000000013 Pressure = -29075.533300 Step reduced to 0.005 New scale = 1.0375000000000014 ============================== Iteration 3 Current scale = 1.0375000000000014 Pressure = -9786.183250 New scale = 1.0325000000000015 ============================== Iteration 4 Current scale = 1.0325000000000015 Pressure = 5859.540020 Step reduced to 0.0025 New scale = 1.0350000000000015 ============================== Iteration 5 Current scale = 1.0350000000000015 Pressure = -4317.531462 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1300 ... Using scale from current temperature folder: 1.0350000000000015 ============================== Iteration 1 Current scale = 1.0350000000000015 Pressure = 12618.347463 New scale = 1.0450000000000015 ============================== Iteration 2 Current scale = 1.0450000000000015 Pressure = -12167.322134 Step reduced to 0.005 New scale = 1.0400000000000016 ============================== Iteration 3 Current scale = 1.0400000000000016 Pressure = -5156.326750 New scale = 1.0350000000000017 ============================== Iteration 4 Current scale = 1.0350000000000017 Pressure = 12730.176070 Step reduced to 0.0025 New scale = 1.0375000000000016 ============================== Iteration 5 Current scale = 1.0375000000000016 Pressure = 5034.619220 New scale = 1.0400000000000016 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: 1.0350000000000013 ============================== Iteration 1 Current scale = 1.0350000000000013 Pressure = -5155.595820 Step reduced to 0.005 New scale = 1.0300000000000014 ============================== Iteration 2 Current scale = 1.0300000000000014 Pressure = 9784.517715 Step reduced to 0.0025 New scale = 1.0325000000000013 ============================== Iteration 3 Current scale = 1.0325000000000013 Pressure = 1098.340496 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1500 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = -17742.599130 Step reduced to 0.005 New scale = 1.0275000000000014 ============================== Iteration 2 Current scale = 1.0275000000000014 Pressure = 2799.829388 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1600 ... Using scale from current temperature folder: 1.0275000000000014 ============================== Iteration 1 Current scale = 1.0275000000000014 Pressure = 5769.579880 New scale = 1.0375000000000014 ============================== Iteration 2 Current scale = 1.0375000000000014 Pressure = -20758.590980 Step reduced to 0.005 New scale = 1.0325000000000015 ============================== Iteration 3 Current scale = 1.0325000000000015 Pressure = -7925.707280 New scale = 1.0275000000000016 ============================== Iteration 4 Current scale = 1.0275000000000016 Pressure = 5735.335720 Step reduced to 0.0025 New scale = 1.0300000000000016 ============================== Iteration 5 Current scale = 1.0300000000000016 Pressure = 619.650860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1700 ... Using scale from current temperature folder: 1.0300000000000016 ============================== Iteration 1 Current scale = 1.0300000000000016 Pressure = 6692.570982 New scale = 1.0400000000000016 ============================== Iteration 2 Current scale = 1.0400000000000016 Pressure = -24764.282900 Step reduced to 0.005 New scale = 1.0350000000000017 ============================== Iteration 3 Current scale = 1.0350000000000017 Pressure = -8557.729709 New scale = 1.0300000000000018 ============================== Iteration 4 Current scale = 1.0300000000000018 Pressure = 8327.827370 Step reduced to 0.0025 New scale = 1.0325000000000017 ============================== Iteration 5 Current scale = 1.0325000000000017 Pressure = -1060.252180 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 18 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 3600 | 1 | 0 | 1 4000 | 8 | 0 | 8 4200 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4300.07 K Uncertainty = 50.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4300.2733487911055 50.522755147243778 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 8 0 8 4200 4 0 4 4400 0 4 4 current fit 1 4300.2733487911055 50.522755147243778 possibilities: current fit 0 4300.2733487911055 50.522755147243778 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4300.0000000000000 K next job: 8 MD duplicate(s) at 4200.0000000000000 K 4200, 4200, 4 Adaptive temp step = 100 4200 4400, 4400, 4 Adaptive temp step = 100 4400 4300, 4300, 4 Adaptive temp step = 100 4300 Start running job (temp, id) 4300 1000 ... Using closest available scale or default: 1.0400000000000016 ============================== Iteration 1 Current scale = 1.0400000000000016 Pressure = -17071.813320 Step reduced to 0.005 New scale = 1.0350000000000017 ============================== Iteration 2 Current scale = 1.0350000000000017 Pressure = -3816.902170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1100 ... Using scale from current temperature folder: 1.0350000000000017 ============================== Iteration 1 Current scale = 1.0350000000000017 Pressure = 5401.352643 New scale = 1.0450000000000017 ============================== Iteration 2 Current scale = 1.0450000000000017 Pressure = -22813.930880 Step reduced to 0.005 New scale = 1.0400000000000018 ============================== Iteration 3 Current scale = 1.0400000000000018 Pressure = -6975.944020 New scale = 1.035000000000002 ============================== Iteration 4 Current scale = 1.035000000000002 Pressure = 6791.807930 Step reduced to 0.0025 New scale = 1.0375000000000019 ============================== Iteration 5 Current scale = 1.0375000000000019 Pressure = -1054.364700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1200 ... Using scale from current temperature folder: 1.0375000000000019 ============================== Iteration 1 Current scale = 1.0375000000000019 Pressure = -12327.926830 Step reduced to 0.005 New scale = 1.032500000000002 ============================== Iteration 2 Current scale = 1.032500000000002 Pressure = 7737.319490 Step reduced to 0.0025 New scale = 1.035000000000002 ============================== Iteration 3 Current scale = 1.035000000000002 Pressure = -3878.567420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1300 ... Using scale from current temperature folder: 1.035000000000002 ============================== Iteration 1 Current scale = 1.035000000000002 Pressure = 712.460000 Converged! Now running full trajectory... Completed! ============================== 4200, 4200, 8 Adaptive temp step = 100 4200 Start running job (temp, id) 4200 1400 ... Using scale from current temperature folder: 1.0400000000000016 ============================== Iteration 1 Current scale = 1.0400000000000016 Pressure = -186.478394 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1500 ... Using scale from current temperature folder: 1.0400000000000016 ============================== Iteration 1 Current scale = 1.0400000000000016 Pressure = -8212.867170 Step reduced to 0.005 New scale = 1.0350000000000017 ============================== Iteration 2 Current scale = 1.0350000000000017 Pressure = 4386.137170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1600 ... Using scale from current temperature folder: 1.0350000000000017 ============================== Iteration 1 Current scale = 1.0350000000000017 Pressure = -3662.917156 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1700 ... Using scale from current temperature folder: 1.0350000000000017 ============================== Iteration 1 Current scale = 1.0350000000000017 Pressure = -7262.893500 Step reduced to 0.005 New scale = 1.0300000000000018 ============================== Iteration 2 Current scale = 1.0300000000000018 Pressure = 7401.729020 Step reduced to 0.0025 New scale = 1.0325000000000017 ============================== Iteration 3 Current scale = 1.0325000000000017 Pressure = 3006.330786 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 24 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 | 1 | 0 | 1 4000 | 8 | 0 | 8 4200 | 7 | 1 | 8 4300 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4329.34 K Uncertainty = 64.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4329.5675163449487 64.847966100463651 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 8 0 8 4200 7 1 8 4300 3 1 4 4400 0 4 4 current fit 1 4329.5675163449487 64.847966100463651 possibilities: current fit 1 4329.2497429025825 64.591236640398307 possibilities: 500.00000000000000 2 0 2 1 4329.3633483068561 65.116138343019401 1000.0000000000000 2 0 2 1 4329.4108383263720 64.994236287975340 1000.0000000000000 2 0 2 1 4329.2963762484414 65.171322936869615 1500.0000000000000 2 0 2 1 4329.1171100208448 64.638935580006006 1500.0000000000000 2 0 2 1 4329.5149562166043 64.892442038933723 2000.0000000000000 2 0 2 1 4329.3108348002943 64.525624097686972 2000.0000000000000 2 0 2 1 4329.4918668244145 65.154534815892944 2800.0000000000000 2 0 2 1 4329.6037938478439 64.921571522134229 2800.0000000000000 2 0 2 1 4328.9200168242887 64.571123429016140 3600.0000000000000 2 0 2 1 4329.0380331011265 64.157001175404616 3600.0000000000000 2 0 2 1 4329.1504076395377 64.028756425923291 4000.0000000000000 16 0 16 1 4323.1163445211450 50.494511507922631 4000.0000000000000 15 1 16 1 4307.5737224417280 1050.5039339297025 4200.0000000000000 14 2 16 1 4331.6605782674314 66.336696024162109 4200.0000000000000 14 2 16 1 4331.7734434996019 66.335842091167493 4300.0000000000000 6 2 8 1 4348.5454417726032 73.173339338590694 4300.0000000000000 3 5 8 1 4279.3020989822053 30.120657551471030 4400.0000000000000 0 8 8 1 4300.2472746315025 30.226296760589388 750.00000000000000 4 0 4 1 4329.2751517239585 64.687913914205097 1250.0000000000000 4 0 4 1 4329.3935533346312 65.701133820806717 1750.0000000000000 4 0 4 1 4329.2867488694801 64.696147678980083 2400.0000000000000 4 0 4 1 4329.2254996234906 64.617241898212725 3200.0000000000000 4 0 4 1 4329.1034433069326 64.207551425333619 3800.0000000000000 4 0 4 1 4326.9630987847713 59.264506798395061 4100.0000000000000 3 1 4 1 4437.9493631090218 318.44377399568685 4250.0000000000000 3 1 4 1 4331.4074631695030 66.222783862391353 4350.0000000000000 1 3 4 1 4311.2473015616206 36.199050995242587 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4300.0000000000000 K next job: 4 MD duplicate(s) at 4300.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 8 MD duplicate(s) at 4300.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 4200, 4200, 4 Adaptive temp step = 100 4200 4300, 4300, 4 Adaptive temp step = 100 4300 4300, 4300, 4 Adaptive temp step = 100 4300 4400, 4400, 4 Adaptive temp step = 100 4400 4300, 4300, 8 Adaptive temp step = 100 4300 Start running job (temp, id) 4300 1400 ... Using scale from current temperature folder: 1.035000000000002 ============================== Iteration 1 Current scale = 1.035000000000002 Pressure = 1197.002650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1500 ... Using scale from current temperature folder: 1.035000000000002 ============================== Iteration 1 Current scale = 1.035000000000002 Pressure = 8776.042540 New scale = 1.045000000000002 ============================== Iteration 2 Current scale = 1.045000000000002 Pressure = -27370.332600 Step reduced to 0.005 New scale = 1.040000000000002 ============================== Iteration 3 Current scale = 1.040000000000002 Pressure = -9247.982980 New scale = 1.0350000000000021 ============================== Iteration 4 Current scale = 1.0350000000000021 Pressure = 9782.044610 Step reduced to 0.0025 New scale = 1.037500000000002 ============================== Iteration 5 Current scale = 1.037500000000002 Pressure = -4723.644030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1600 ... Using scale from current temperature folder: 1.037500000000002 ============================== Iteration 1 Current scale = 1.037500000000002 Pressure = -4643.604950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4300 1700 ... Using scale from current temperature folder: 1.037500000000002 ============================== Iteration 1 Current scale = 1.037500000000002 Pressure = -77.512300 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 27 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 3600 | 1 | 0 | 1 4000 | 8 | 0 | 8 4200 | 7 | 1 | 8 4300 | 6 | 2 | 8 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4348.90 K Uncertainty = 73.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4348.4810478346781 73.296129617700657 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 8 0 8 4200 7 1 8 4300 6 2 8 4400 0 4 4 current fit 1 4348.4810478346781 73.296129617700657 possibilities: current fit 1 4348.4918564990394 72.662632583870518 possibilities: 500.00000000000000 2 0 2 1 4348.5114126110075 73.178394464317677 1000.0000000000000 2 0 2 1 4349.0514386743307 74.139378543697603 1000.0000000000000 2 0 2 1 4348.1694542083887 72.538766876279780 1500.0000000000000 2 0 2 1 4349.0379453388587 74.073108560371423 1500.0000000000000 2 0 2 1 4348.5772633965280 72.867194226793174 2000.0000000000000 2 0 2 1 4348.7131446571229 73.230678277853656 2000.0000000000000 2 0 2 1 4348.6910120242528 73.502825289515570 2800.0000000000000 2 0 2 1 4348.9197463156534 73.174874874821100 2800.0000000000000 2 0 2 1 4348.5286739154180 72.657125791660093 3600.0000000000000 2 0 2 1 4347.8178171538475 71.715578584866066 3600.0000000000000 2 0 2 1 4348.0371386783718 71.658685255925391 4000.0000000000000 16 0 16 1 4338.5033442587073 50.961482256786674 4000.0000000000000 15 1 16 1 4330.6179093386663 1144.4674484286206 4200.0000000000000 14 2 16 1 4352.5808907288083 77.738365996407410 4200.0000000000000 14 2 16 1 4352.4906549339112 77.393519424153382 4300.0000000000000 12 4 16 1 4368.1388410019445 84.417536934004175 4300.0000000000000 7 9 16 1 4287.7482055587734 26.130938254774151 4400.0000000000000 0 8 8 1 4314.1440651262974 26.713745755390448 750.00000000000000 4 0 4 1 4348.7653176155600 73.328440381785640 1250.0000000000000 4 0 4 1 4348.6383619324133 73.449257233586323 1750.0000000000000 4 0 4 1 4348.6291946072170 73.016984938415675 2400.0000000000000 4 0 4 1 4348.5922835592619 72.896005769789753 3200.0000000000000 4 0 4 1 4348.2591898992850 71.892819358079791 3800.0000000000000 4 0 4 1 4344.8001175087402 64.239377640512842 4100.0000000000000 3 1 4 1 4323.1269274126107 1022.8756157463405 4250.0000000000000 3 1 4 1 4349.9997813880254 76.992728526272344 4350.0000000000000 1 3 4 1 4323.5610949300899 35.366348937946562 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4300.0000000000000 K next job: 4 MD duplicate(s) at 4300.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 8 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 4200, 4200, 4 Adaptive temp step = 100 4200 4300, 4300, 4 Adaptive temp step = 100 4300 4300, 4300, 4 Adaptive temp step = 100 4300 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 8 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1400 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -21393.836790 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = -9656.325980 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = -6447.560460 New scale = 1.040000000000001 ============================== Iteration 4 Current scale = 1.040000000000001 Pressure = 9820.072070 Step reduced to 0.0025 New scale = 1.0425000000000009 ============================== Iteration 5 Current scale = 1.0425000000000009 Pressure = 2675.670370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1500 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -2218.457540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1600 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 10831.273630 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -17848.223270 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = -8335.144992 New scale = 1.042500000000001 ============================== Iteration 4 Current scale = 1.042500000000001 Pressure = 7497.709880 Step reduced to 0.0025 New scale = 1.045000000000001 ============================== Iteration 5 Current scale = 1.045000000000001 Pressure = 1268.985606 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1700 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = -13949.766010 Step reduced to 0.005 New scale = 1.0400000000000011 ============================== Iteration 2 Current scale = 1.0400000000000011 Pressure = 543.419840 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 27 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 3600 | 1 | 0 | 1 4000 | 8 | 0 | 8 4200 | 7 | 1 | 8 4300 | 6 | 2 | 8 4400 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4314.00 K Uncertainty = 26.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4314.1328106435603 26.708272306863634 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 8 0 8 4200 7 1 8 4300 6 2 8 4400 0 8 8 current fit 1 4314.1328106435603 26.708272306863634 possibilities: current fit 1 4314.1595762284051 26.799903156355526 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 -9.516103 0.124941 974.709033 14.399726 -2921.318987 0.00000104 up 1.290e-08 1500/1 -9.451510 0.194197 1514.997305 14.538495 -1316.824786 -0.00000084 down 2.460e-08 2000/1 -9.373132 0.252485 1969.724475 14.704419 1558.323249 0.00000095 up 8.900e-10 2800/1 -9.224665 0.348906 2721.936830 15.097729 2739.080623 0.00000592 up 2.920e-08 3600/1 -9.083679 0.459407 3583.990570 15.634547 -13148.450465 0.00000061 up 9.460e-08 4000/1 -8.955506 0.517756 4039.192365 15.803739 10366.729110 0.00001927 up 4.750e-07 4000/2 -8.924050 0.506668 3952.691540 15.964845 2694.391045 0.00000896 up 3.320e-07 4000/3 -8.956122 0.519458 4052.471435 16.070658 -15394.851915 -0.00000465 down 1.350e-07 4000/4 -8.984322 0.517286 4035.524945 15.758420 3281.510694 0.00000542 up 9.940e-08 4000/5 -8.925836 0.506218 3949.186515 15.863293 7291.838094 0.00001205 up 3.130e-07 4000/6 -8.967132 0.506588 3952.071425 15.972301 -11851.126620 0.00000843 up 2.320e-08 4000/7 -9.032747 0.520053 4057.115555 15.769110 -6417.863667 -0.00000152 down 3.930e-08 4000/8 -8.948638 0.521414 4067.732600 15.858853 6377.043050 0.00001134 up 2.380e-07 4200/1 -8.842093 0.533687 4163.475990 16.255146 -1391.888471 0.00000611 up 6.530e-07 4200/2 -8.724533 0.528968 4126.664620 16.208872 23816.025905 0.00004691 up 7.600e-07 4200/3 -8.807085 0.537338 4191.958060 16.267070 1859.111362 0.00000999 up 3.470e-07 4200/4 -8.925131 0.536639 4186.509125 15.917903 6925.199805 0.00000818 up 1.960e-07 4200/5 -8.547480 0.518005 4041.133315 16.507402 29302.067550 0.00005269 up 1.430e-05 4200/6 -8.859879 0.552315 4308.797910 16.194247 -1274.511103 0.00001191 up 1.860e-07 4200/7 -8.772293 0.547682 4272.657070 16.465160 -1278.658805 0.00002096 up 2.720e-07 4200/8 -8.873326 0.533451 4161.638115 16.052445 4403.026983 0.00001506 up 2.330e-07 4300/1 -8.729833 0.545545 4255.988820 16.471988 3651.373596 0.00001465 up 7.320e-07 4300/2 -8.851895 0.547829 4273.807865 16.246774 -1925.682815 0.00000561 up 4.310e-08 4300/3 -8.593148 0.536413 4184.747890 16.506900 27950.987400 0.00005606 up 1.280e-06 4300/4 -8.580856 0.534353 4168.676575 16.616081 18891.862655 0.00004341 up 6.800e-06 4300/5 -8.818413 0.554385 4324.950800 16.282029 4626.450623 0.00001540 up 3.100e-07 4300/6 -8.349773 0.531064 4143.018060 16.812077 34466.045835 0.00008169 up 5.330e-05 4300/7 -8.689991 0.541317 4223.005330 16.474342 8690.546162 0.00002866 up 1.770e-07 4300/8 -8.819937 0.555602 4334.445020 16.112106 8480.009423 0.00002174 up 4.260e-08 4400/1 -8.264769 0.564304 4402.335075 17.673760 13514.791267 0.00001828 up 1.270e-04 4400/2 -8.279087 0.563012 4392.249545 17.205444 27856.318195 0.00005936 up 1.340e-04 4400/3 -8.268361 0.563812 4398.493410 17.401890 21934.426980 0.00004586 up 1.110e-04 4400/4 -8.253873 0.570115 4447.664105 17.907852 4211.581434 0.00001226 up 1.410e-04 4400/5 -8.302502 0.553592 4318.764480 17.083253 38646.701550 0.00007732 up 6.750e-05 4400/6 -8.338105 0.545582 4256.273445 16.872665 33464.700500 0.00008628 up 7.500e-05 4400/7 -8.289923 0.567171 4424.700880 17.542585 9585.932954 0.00002881 up 8.440e-05 4400/8 -8.269241 0.572286 4464.604650 17.707358 10758.632780 0.00002924 up 1.060e-04 500/1 -9.587719 0.064452 502.812396 14.191870 363.706065 -0.00000001 down 9.130e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 27 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 3600 | 1 | 0 | 1 4000 | 8 | 0 | 8 4200 | 7 | 1 | 8 4300 | 6 | 2 | 8 4400 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4314.25 K Uncertainty = 26.87 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/cost_table.out Collected 152 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 38 Total log files (incl. subruns) = 152 Total wall time = 17:07:41 Total seconds = 61661 Total GPU hours = 17.13 ==================================== === PBE correction === N rows with PBE energy = 24 MT_LMP = 4314.252882585989 STD_LMP = 26.873613330086854 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.82093779 PBE_energy_eV_per_atom = -8.94357134 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.31242644 PBE_energy_eV_per_atom = -8.47234869 DH_LMP_raw_PBE = 0.50851135 eV/atom DH_LMP_PBE = 0.45969835 eV/atom DH_PBE = 0.42240965 eV/atom Cp_solid_PBE = 2.10461843e-04 eV/atom/K Cp_liquid_PBE = 1.05017953e-03 eV/atom/K Cp_avg_PBE = 3.15692764e-04 eV/atom/K DeltaT_PBE = 154.62 K DH_raw_PBE = 0.47122265 eV/atom MT_PBE = 3964.29972569 K