======================================================================================================= 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/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps ['C', 'N', 'Gd'] elements: ['C', 'N', 'Gd'] 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 = 65276.599400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 28066.330500 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -3829.901126 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 17893.815290 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -12051.670970 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 2351.208773 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 38898.741500 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 7830.897120 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -11085.224580 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = -4198.532550 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 5051.220650 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -8769.717928 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = 4997.663770 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/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 = 6623.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.2125005856042 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 37683.700890 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 22890.644400 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = 7860.217400 New scale = 1.0750000000000004 ============================== Iteration 4 Current scale = 1.0750000000000004 Pressure = -8496.995180 Step reduced to 0.005 New scale = 1.0700000000000005 ============================== Iteration 5 Current scale = 1.0700000000000005 Pressure = 4355.498140 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/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 = 9731.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9716.0250884095894 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: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 28869.715600 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = 16414.128500 New scale = 1.0900000000000005 ============================== Iteration 3 Current scale = 1.0900000000000005 Pressure = -3818.447784 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/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 = 14296.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14279.140410471291 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: 1.0900000000000005 ============================== Iteration 1 Current scale = 1.0900000000000005 Pressure = -5860.499546 Step reduced to 0.005 New scale = 1.0850000000000006 ============================== Iteration 2 Current scale = 1.0850000000000006 Pressure = -5285.919400 New scale = 1.0800000000000007 ============================== Iteration 3 Current scale = 1.0800000000000007 Pressure = 3472.857950 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14379.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14376.251173206174 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 1578.346288 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 1300.248530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 5430.754070 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = -973.448820 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0800000000000007 ============================== Iteration 1 Current scale = 1.0800000000000007 Pressure = 3298.924619 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0800000000000007 ============================== Iteration 1 Current scale = 1.0800000000000007 Pressure = 15010.047200 New scale = 1.0900000000000007 ============================== Iteration 2 Current scale = 1.0900000000000007 Pressure = -4647.803090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0900000000000007 ============================== Iteration 1 Current scale = 1.0900000000000007 Pressure = 138.318937 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.63 K Uncertainty = 106.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.7859399980462 106.66611116638425 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.7859399980462 106.66611116638425 possibilities: current fit 0 2997.7859399980462 106.66611116638425 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 -12.007795 0.129113 1006.724036 16.795815 1625.143264 -0.00000076 down 8.450e-08 1500/1 -11.998902 0.192171 1498.405845 17.547819 -914.593786 -0.00000520 down 4.120e-08 2000/1 -11.927832 0.257571 2008.347375 18.357361 -4069.656789 -0.00000173 down 1.980e-07 2800/1 -11.730704 0.355950 2775.433440 19.818450 2573.299135 0.00000671 up 6.080e-07 2800/2 -11.771279 0.350194 2730.548830 19.415832 10614.216656 0.00000232 up 7.780e-08 2800/3 -11.788710 0.355878 2774.867140 19.514017 3400.072528 -0.00000096 down 4.370e-07 2800/4 -11.784993 0.368995 2877.145390 19.556963 8610.405805 -0.00000231 down 6.020e-07 3200/1 -11.492967 0.411291 3206.941510 21.068610 15723.247905 0.00002168 up 5.920e-05 3200/2 -11.541409 0.411365 3207.519365 20.873830 23009.800200 0.00002909 up 5.540e-05 3200/3 -11.459970 0.408724 3186.923840 22.030675 10629.146880 0.00000822 up 5.910e-05 3200/4 -11.502696 0.414210 3229.703200 21.678623 10703.032635 0.00000666 up 4.350e-05 3600/1 -11.415916 0.456367 3558.406240 22.233903 14162.421162 0.00000532 up 4.900e-05 500/1 -12.076693 0.064977 506.642239 16.476684 632.427017 -0.00000007 down 6.660e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.17 K Uncertainty = 106.67 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 45 Total wall time = 4:54:41 Total seconds = 17681 Total GPU hours = 4.91 ==================================== /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps ['C', 'N', 'Gd'] elements: ['C', 'N', 'Gd'] 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/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.48 K Uncertainty = 106.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.4760013430196 106.74046693043880 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.4760013430196 106.74046693043880 possibilities: current fit 0 2997.4760013430196 106.74046693043880 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0900000000000007 ============================== Iteration 1 Current scale = 1.0900000000000007 Pressure = -14217.042818 Step reduced to 0.005 New scale = 1.0850000000000009 ============================== Iteration 2 Current scale = 1.0850000000000009 Pressure = -9796.531153 New scale = 1.080000000000001 ============================== Iteration 3 Current scale = 1.080000000000001 Pressure = 3163.884226 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.080000000000001 ============================== Iteration 1 Current scale = 1.080000000000001 Pressure = 5948.148046 New scale = 1.090000000000001 ============================== Iteration 2 Current scale = 1.090000000000001 Pressure = -9708.433290 Step reduced to 0.005 New scale = 1.085000000000001 ============================== Iteration 3 Current scale = 1.085000000000001 Pressure = -449.459490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.085000000000001 ============================== Iteration 1 Current scale = 1.085000000000001 Pressure = -5166.158274 Step reduced to 0.005 New scale = 1.0800000000000012 ============================== Iteration 2 Current scale = 1.0800000000000012 Pressure = -10890.596908 New scale = 1.0750000000000013 ============================== Iteration 3 Current scale = 1.0750000000000013 Pressure = 10726.910780 Step reduced to 0.0025 New scale = 1.0775000000000012 ============================== Iteration 4 Current scale = 1.0775000000000012 Pressure = -213.629687 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.0775000000000012 ============================== Iteration 1 Current scale = 1.0775000000000012 Pressure = 4856.969350 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0800000000000005 ============================== Iteration 1 Current scale = 1.0800000000000005 Pressure = -9741.278490 Step reduced to 0.005 New scale = 1.0750000000000006 ============================== Iteration 2 Current scale = 1.0750000000000006 Pressure = 1344.783420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -5543.255121 Step reduced to 0.005 New scale = 1.0700000000000007 ============================== Iteration 2 Current scale = 1.0700000000000007 Pressure = -4878.396203 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 13715.190730 New scale = 1.0800000000000007 ============================== Iteration 2 Current scale = 1.0800000000000007 Pressure = -18845.502133 Step reduced to 0.005 New scale = 1.0750000000000008 ============================== Iteration 3 Current scale = 1.0750000000000008 Pressure = -6006.584220 New scale = 1.070000000000001 ============================== Iteration 4 Current scale = 1.070000000000001 Pressure = -9615.888736 New scale = 1.065000000000001 ============================== Iteration 5 Current scale = 1.065000000000001 Pressure = 13786.145530 Step reduced to 0.0025 New scale = 1.067500000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.067500000000001 ============================== Iteration 1 Current scale = 1.067500000000001 Pressure = 6477.006240 New scale = 1.077500000000001 ============================== Iteration 2 Current scale = 1.077500000000001 Pressure = -4936.781515 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 9 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 | 6 | 2 | 8 3000 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2929.36 K Uncertainty = 787.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2929.3610029570009 792.25165140353727 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 6 2 8 3000 2 2 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 25542.085900 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 1114.565210 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 6 | 2 | 8 3000 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3003.60 K Uncertainty = 287.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3004.1369212849254 290.35167488341091 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 6 2 8 3000 2 2 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -9066.089783 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = 19509.162600 Step reduced to 0.0025 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = 4196.248093 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 15418.469080 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = 1189.635790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -9497.034560 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -1926.519248 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 6 | 2 | 8 3000 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2960.56 K Uncertainty = 127.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2959.4802816526235 127.44307697169297 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 6 2 8 3000 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 2959.4802816526235 127.44307697169297 possibilities: current fit 1 2959.6847973408194 127.17467712271834 possibilities: 500.00000000000000 2 0 2 1 2960.2701393343050 127.47245812223142 1000.0000000000000 2 0 2 1 2959.5350651927151 127.51484029538911 1000.0000000000000 2 0 2 1 2960.1110037402182 127.59327186777480 1500.0000000000000 2 0 2 1 2959.7476007051573 126.56454369975937 1500.0000000000000 2 0 2 1 2959.9132612041267 127.07479281456459 2000.0000000000000 2 0 2 1 2958.4663976546462 122.19217029010382 2000.0000000000000 2 0 2 1 2958.4050506104477 123.02970350750788 2400.0000000000000 8 0 8 1 2954.4190099424277 101.13530980920714 2400.0000000000000 7 1 8 1 2893.8374805089770 8425.9936629722069 2800.0000000000000 12 4 16 1 2970.4790027183039 122.95793390282051 2800.0000000000000 12 4 16 1 2971.0619216019149 124.20938913655188 3000.0000000000000 4 4 8 1 2975.8255228873877 121.73617614536077 3000.0000000000000 3 5 8 1 2924.2561919153923 85.722069310479768 3200.0000000000000 0 8 8 1 2916.8005685269268 71.539743758097131 3200.0000000000000 2 6 8 1 3087.4546514297426 309.37182982807946 3600.0000000000000 0 2 2 1 2947.0267475665955 102.66108333060289 750.00000000000000 4 0 4 1 2960.3906645316838 127.66623649516055 1250.0000000000000 4 0 4 1 2959.5074645360173 126.73758602380062 1750.0000000000000 4 0 4 1 2957.2675814397776 119.43459976072815 2200.0000000000000 4 0 4 1 2954.2163968974560 107.98226522874387 2600.0000000000000 3 1 4 1 2989.6437150535471 229.87154474779285 2900.0000000000000 2 2 4 1 2947.2314424776496 112.70714276385807 3100.0000000000000 1 3 4 1 2943.5390384441644 92.589799788894751 3400.0000000000000 0 4 4 1 2928.2969277943980 77.787079732262214 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 2 MD duplicate(s) at 3600.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 2 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0900000000000005 ============================== Iteration 1 Current scale = 1.0900000000000005 Pressure = 9953.210310 New scale = 1.1000000000000005 ============================== Iteration 2 Current scale = 1.1000000000000005 Pressure = 3960.972680 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 6 | 2 | 8 3000 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2946.90 K Uncertainty = 102.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2946.9977247916668 102.53572097633378 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 6 2 8 3000 2 2 4 3200 0 4 4 3600 0 2 2 current fit 1 2946.9977247916668 102.53572097633378 possibilities: current fit 1 2947.1436645541894 102.61948283529537 possibilities: 500.00000000000000 2 0 2 1 2946.9959383604109 102.15407351166975 1000.0000000000000 2 0 2 1 2946.6759158105569 102.29619960413920 1000.0000000000000 2 0 2 1 2947.0966787193120 102.04770557793549 1500.0000000000000 2 0 2 1 2946.9841662898566 101.76725887821026 1500.0000000000000 2 0 2 1 2947.4205761121748 103.18959280575565 2000.0000000000000 2 0 2 1 2946.2923687678654 101.02891917308078 2000.0000000000000 2 0 2 1 2946.4936529961196 100.92911143108621 2400.0000000000000 8 0 8 1 2947.4666962329852 89.995688204185001 2400.0000000000000 7 1 8 1 3006.4685230438536 311.94382601595203 2800.0000000000000 12 4 16 1 2955.3620098444908 95.846451660091859 2800.0000000000000 12 4 16 1 2955.0916325037329 95.531008997498304 3000.0000000000000 4 4 8 1 2962.6600643636984 97.326887916682168 3000.0000000000000 3 5 8 1 2920.5700343012309 79.412059898851737 3200.0000000000000 0 8 8 1 2915.9606800710771 69.700818040473820 3200.0000000000000 2 6 8 1 3022.2088604209225 162.20701713400038 3600.0000000000000 0 4 4 1 2937.3760385853052 87.074712527296157 750.00000000000000 4 0 4 1 2947.1272994076471 103.09544914145123 1250.0000000000000 4 0 4 1 2946.7695690982723 101.98953473197180 1750.0000000000000 4 0 4 1 2946.5836301556678 100.79559223785667 2200.0000000000000 4 0 4 1 2946.4151632631010 94.883237689666672 2600.0000000000000 3 1 4 1 2946.9519809707904 140.02819750730248 2900.0000000000000 2 2 4 1 2936.3881891612632 91.964105172080309 3100.0000000000000 1 3 4 1 2939.3183458877206 85.474820297205767 3400.0000000000000 0 4 4 1 2926.7938597639495 75.636165576696001 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0900000000000007 ============================== Iteration 1 Current scale = 1.0900000000000007 Pressure = 7849.689350 New scale = 1.1000000000000008 ============================== Iteration 2 Current scale = 1.1000000000000008 Pressure = -4907.890560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.1000000000000008 ============================== Iteration 1 Current scale = 1.1000000000000008 Pressure = -19596.222442 Step reduced to 0.005 New scale = 1.0950000000000009 ============================== Iteration 2 Current scale = 1.0950000000000009 Pressure = -2519.043982 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0950000000000009 ============================== Iteration 1 Current scale = 1.0950000000000009 Pressure = -15916.352550 Step reduced to 0.005 New scale = 1.090000000000001 ============================== Iteration 2 Current scale = 1.090000000000001 Pressure = -11928.640902 New scale = 1.085000000000001 ============================== Iteration 3 Current scale = 1.085000000000001 Pressure = 8123.678356 Step reduced to 0.0025 New scale = 1.087500000000001 ============================== Iteration 4 Current scale = 1.087500000000001 Pressure = 3591.236770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.087500000000001 ============================== Iteration 1 Current scale = 1.087500000000001 Pressure = -8698.503208 Step reduced to 0.005 New scale = 1.0825000000000011 ============================== Iteration 2 Current scale = 1.0825000000000011 Pressure = -5817.973100 New scale = 1.0775000000000012 ============================== Iteration 3 Current scale = 1.0775000000000012 Pressure = -522.976500 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 6 | 2 | 8 3000 | 2 | 2 | 4 3200 | 0 | 8 | 8 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2915.92 K Uncertainty = 69.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2915.9129606347660 69.673444763632219 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 6 2 8 3000 2 2 4 3200 0 8 8 3600 0 2 2 current fit 1 2915.9129606347660 69.673444763632219 possibilities: current fit 1 2915.9620813123679 69.631521445995361 possibilities: 500.00000000000000 2 0 2 1 2915.8549415235921 70.093904272820964 1000.0000000000000 2 0 2 1 2915.7255804759843 69.770001321099883 1000.0000000000000 2 0 2 1 2916.0278293171846 70.237731872864885 1500.0000000000000 2 0 2 1 2915.7836713042266 69.823049965793160 1500.0000000000000 2 0 2 1 2916.1541727311037 69.911194474846198 2000.0000000000000 2 0 2 1 2915.3764050441487 69.531933374998019 2000.0000000000000 2 0 2 1 2915.8599332389163 69.771475874502499 2400.0000000000000 8 0 8 1 2919.0071489546667 65.805553149736795 2400.0000000000000 7 1 8 1 2870.7110732187266 109.62263192678064 2800.0000000000000 12 4 16 1 2919.2269520895575 58.885305292727445 2800.0000000000000 12 4 16 1 2919.1444193664306 58.567958757604167 3000.0000000000000 4 4 8 1 2934.5067255132599 66.171893776417491 3000.0000000000000 3 5 8 1 2906.5820573048441 62.851500676209440 3200.0000000000000 0 16 16 1 2901.0699543744777 57.177386784217759 3200.0000000000000 4 12 16 1 2984.4429194683439 103.76114064232279 3600.0000000000000 0 4 4 1 2914.8244442832683 68.033312834364111 750.00000000000000 4 0 4 1 2915.9917114964182 70.208956887541731 1250.0000000000000 4 0 4 1 2915.8255375241010 70.057205599045858 1750.0000000000000 4 0 4 1 2916.0918506397807 69.546563548053498 2200.0000000000000 4 0 4 1 2916.8052754744804 68.444424500078057 2600.0000000000000 3 1 4 1 2890.2719735527862 81.061129176862948 2900.0000000000000 2 2 4 1 2911.3594317734187 62.169955222747745 3100.0000000000000 1 3 4 1 2920.9289184169520 68.926607541227895 3400.0000000000000 0 4 4 1 2912.1590218689735 64.591982429992598 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2900.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 2900, 2900, 4 Adaptive temp step = 100 2900 Start running job (temp, id) 2900 1000 ... Using closest available scale or default: 1.0775000000000012 ============================== Iteration 1 Current scale = 1.0775000000000012 Pressure = -2769.864580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2900 1100 ... Using scale from current temperature folder: 1.0775000000000012 ============================== Iteration 1 Current scale = 1.0775000000000012 Pressure = -8203.323229 Step reduced to 0.005 New scale = 1.0725000000000013 ============================== Iteration 2 Current scale = 1.0725000000000013 Pressure = 8458.648540 Step reduced to 0.0025 New scale = 1.0750000000000013 ============================== Iteration 3 Current scale = 1.0750000000000013 Pressure = -10673.869470 Step reduced to 0.00125 New scale = 1.0737500000000013 ============================== Iteration 4 Current scale = 1.0737500000000013 Pressure = -4915.174830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2900 1200 ... Using scale from current temperature folder: 1.0737500000000013 ============================== Iteration 1 Current scale = 1.0737500000000013 Pressure = 363.171250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2900 1300 ... Using scale from current temperature folder: 1.0737500000000013 ============================== Iteration 1 Current scale = 1.0737500000000013 Pressure = 4808.378800 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 19 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 2400 | 4 | 0 | 4 2800 | 6 | 2 | 8 2900 | 3 | 1 | 4 3000 | 2 | 2 | 4 3200 | 0 | 8 | 8 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2940.93 K Uncertainty = 60.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2941.2970715609372 60.443621636763247 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 6 2 8 2900 3 1 4 3000 2 2 4 3200 0 8 8 3600 0 2 2 current fit 1 2941.2970715609372 60.443621636763247 possibilities: current fit 1 2941.0467811036474 60.628712890303888 possibilities: 500.00000000000000 2 0 2 1 2941.0553469341858 60.698310099951868 1000.0000000000000 2 0 2 1 2941.0454247660919 60.685292678381167 1000.0000000000000 2 0 2 1 2940.7384889867312 60.594117530147216 1500.0000000000000 2 0 2 1 2941.0162659399807 60.887906245088494 1500.0000000000000 2 0 2 1 2941.1097948922961 60.507347459542125 2000.0000000000000 2 0 2 1 2941.0711239223451 60.854016277852303 2000.0000000000000 2 0 2 1 2941.1196986638074 60.517423143876293 2400.0000000000000 8 0 8 1 2942.3055108500839 58.404499802129884 2400.0000000000000 7 1 8 1 2917.8316081308849 105.80576730606307 2800.0000000000000 12 4 16 1 2938.4102473172297 56.107859216163384 2800.0000000000000 14 2 16 1 2967.0934551470227 48.215716554291610 2900.0000000000000 6 2 8 1 2956.1393119512741 54.701257843835087 2900.0000000000000 5 3 8 1 2932.8169500167751 55.811386081647150 3000.0000000000000 4 4 8 1 2952.7881706669223 57.623603942283239 3000.0000000000000 3 5 8 1 2929.6770791957360 53.177432572492677 3200.0000000000000 0 16 16 1 2925.1145196452408 47.385134090268366 3200.0000000000000 4 12 16 1 3006.3053170302874 91.374203079621324 3600.0000000000000 0 4 4 1 2939.7671237476247 58.279301428292101 750.00000000000000 4 0 4 1 2941.0169027866268 60.571644014689234 1250.0000000000000 4 0 4 1 2940.9989155147632 60.618005244122436 1750.0000000000000 4 0 4 1 2941.2070460330037 60.881743720200035 2200.0000000000000 4 0 4 1 2941.3620209710898 59.601339426687623 2600.0000000000000 3 1 4 1 2924.2432015323689 76.348371314374077 2850.0000000000000 3 1 4 1 2946.2081706085892 55.095008407945066 2950.0000000000000 2 2 4 1 2943.1314691822677 55.146408439673117 3100.0000000000000 1 3 4 1 2943.5047144722062 58.221656042757814 3400.0000000000000 0 4 4 1 2936.7646834292382 55.174366522299124 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2900.0000000000000 K next job: 4 MD duplicate(s) at 2900.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 8 MD duplicate(s) at 3000.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 2900, 2900, 4 Adaptive temp step = 100 2900 2900, 2900, 4 Adaptive temp step = 100 2900 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 8 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1400 ... Using scale from current temperature folder: 1.0775000000000012 ============================== Iteration 1 Current scale = 1.0775000000000012 Pressure = 12596.928720 New scale = 1.0875000000000012 ============================== Iteration 2 Current scale = 1.0875000000000012 Pressure = -13221.583830 Step reduced to 0.005 New scale = 1.0825000000000014 ============================== Iteration 3 Current scale = 1.0825000000000014 Pressure = -1270.202518 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1500 ... Using scale from current temperature folder: 1.0825000000000014 ============================== Iteration 1 Current scale = 1.0825000000000014 Pressure = -12176.778090 Step reduced to 0.005 New scale = 1.0775000000000015 ============================== Iteration 2 Current scale = 1.0775000000000015 Pressure = 8150.112100 Step reduced to 0.0025 New scale = 1.0800000000000014 ============================== Iteration 3 Current scale = 1.0800000000000014 Pressure = -10338.824625 Step reduced to 0.00125 New scale = 1.0787500000000014 ============================== Iteration 4 Current scale = 1.0787500000000014 Pressure = 10449.659760 Step reduced to 0.000625 New scale = 1.0793750000000015 ============================== Iteration 5 Current scale = 1.0793750000000015 Pressure = 333.689970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1600 ... Using scale from current temperature folder: 1.0793750000000015 ============================== Iteration 1 Current scale = 1.0793750000000015 Pressure = 7254.355700 New scale = 1.0893750000000015 ============================== Iteration 2 Current scale = 1.0893750000000015 Pressure = -9939.010666 Step reduced to 0.005 New scale = 1.0843750000000016 ============================== Iteration 3 Current scale = 1.0843750000000016 Pressure = -6472.679773 New scale = 1.0793750000000017 ============================== Iteration 4 Current scale = 1.0793750000000017 Pressure = -1829.614510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1700 ... Using scale from current temperature folder: 1.0793750000000017 ============================== Iteration 1 Current scale = 1.0793750000000017 Pressure = 2808.127802 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 6 | 2 | 8 2900 | 3 | 1 | 4 3000 | 4 | 4 | 8 3200 | 0 | 8 | 8 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2952.77 K Uncertainty = 57.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2952.8225749409467 57.671350235558528 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 6 2 8 2900 3 1 4 3000 4 4 8 3200 0 8 8 3600 0 2 2 current fit 1 2952.8225749409467 57.671350235558528 possibilities: current fit 1 2952.9458900294671 57.192631731197551 possibilities: 500.00000000000000 2 0 2 1 2953.0456628915740 57.904103851376213 1000.0000000000000 2 0 2 1 2952.6125878163739 57.544722180712228 1000.0000000000000 2 0 2 1 2952.8297773572754 57.675701001883645 1500.0000000000000 2 0 2 1 2953.1103490963155 57.465416683601454 1500.0000000000000 2 0 2 1 2953.0022894826689 57.443546447489503 2000.0000000000000 2 0 2 1 2952.9262198138040 57.418914794702907 2000.0000000000000 2 0 2 1 2953.1265280094667 57.747235349061576 2400.0000000000000 8 0 8 1 2954.3679037316006 54.954622116973525 2400.0000000000000 7 1 8 1 2930.0134284415612 102.99823335011497 2800.0000000000000 12 4 16 1 2950.2032993826369 54.324947839785736 2800.0000000000000 14 2 16 1 2976.0519306706510 44.311147898509240 2900.0000000000000 6 2 8 1 2964.1472657078125 51.916955633667037 2900.0000000000000 5 3 8 1 2944.0016866019673 54.433380536629194 3000.0000000000000 8 8 16 1 2965.9207958125453 51.995144865022446 3000.0000000000000 6 10 16 1 2931.9617181817539 48.305108046833396 3200.0000000000000 0 16 16 1 2938.6199485901548 45.210219731070666 3200.0000000000000 4 12 16 1 3005.5670818833355 85.728086162117862 3600.0000000000000 0 4 4 1 2951.4850889834256 55.401635440217255 750.00000000000000 4 0 4 1 2952.7460965907599 57.947238711329938 1250.0000000000000 4 0 4 1 2953.0938550488549 57.649523326481450 1750.0000000000000 4 0 4 1 2952.9680802160860 57.429878349230982 2200.0000000000000 4 0 4 1 2953.4984826721557 56.556448890902338 2600.0000000000000 3 1 4 1 2937.1893918624032 73.840610469003693 2850.0000000000000 3 1 4 1 2956.7829364746326 53.224486899468602 2950.0000000000000 2 2 4 1 2952.5313347480460 53.344051109768934 3100.0000000000000 1 3 4 1 2952.5541752447343 54.933172002512187 3400.0000000000000 0 4 4 1 2949.1692851087109 51.946568507936924 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2900.0000000000000 K next job: 4 MD duplicate(s) at 2900.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 16 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 2900, 2900, 4 Adaptive temp step = 100 2900 2900, 2900, 4 Adaptive temp step = 100 2900 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 2800, 2800, 16 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1800 ... Using scale from current temperature folder: 1.077500000000001 ============================== Iteration 1 Current scale = 1.077500000000001 Pressure = 834.872680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1900 ... Using scale from current temperature folder: 1.077500000000001 ============================== Iteration 1 Current scale = 1.077500000000001 Pressure = 1765.792240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2000 ... Using scale from current temperature folder: 1.077500000000001 ============================== Iteration 1 Current scale = 1.077500000000001 Pressure = -7089.954180 Step reduced to 0.005 New scale = 1.0725000000000011 ============================== Iteration 2 Current scale = 1.0725000000000011 Pressure = 3252.553150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2100 ... Using scale from current temperature folder: 1.0725000000000011 ============================== Iteration 1 Current scale = 1.0725000000000011 Pressure = -4314.844067 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2200 ... Using scale from current temperature folder: 1.0725000000000011 ============================== Iteration 1 Current scale = 1.0725000000000011 Pressure = 3513.849130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2300 ... Using scale from current temperature folder: 1.0725000000000011 ============================== Iteration 1 Current scale = 1.0725000000000011 Pressure = 6577.533190 New scale = 1.0825000000000011 ============================== Iteration 2 Current scale = 1.0825000000000011 Pressure = -11332.440800 Step reduced to 0.005 New scale = 1.0775000000000012 ============================== Iteration 3 Current scale = 1.0775000000000012 Pressure = -4695.503450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2400 ... Using scale from current temperature folder: 1.0775000000000012 ============================== Iteration 1 Current scale = 1.0775000000000012 Pressure = 516.965230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2500 ... Using scale from current temperature folder: 1.0775000000000012 ============================== Iteration 1 Current scale = 1.0775000000000012 Pressure = -8765.748552 Step reduced to 0.005 New scale = 1.0725000000000013 ============================== Iteration 2 Current scale = 1.0725000000000013 Pressure = -9180.133951 New scale = 1.0675000000000014 ============================== Iteration 3 Current scale = 1.0675000000000014 Pressure = 20170.002000 Step reduced to 0.0025 New scale = 1.0700000000000014 ============================== Iteration 4 Current scale = 1.0700000000000014 Pressure = 3394.832290 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 46 folders Wrote phase_pred.csv Label counts: solid = 27 liquid = 19 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 12 | 4 | 16 2900 | 3 | 1 | 4 3000 | 4 | 4 | 8 3200 | 0 | 8 | 8 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2949.84 K Uncertainty = 54.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2949.7605205968403 54.443933760380020 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 12 4 16 2900 3 1 4 3000 4 4 8 3200 0 8 8 3600 0 2 2 current fit 1 2949.7605205968403 54.443933760380020 possibilities: current fit 1 2949.7108490547107 54.212056502667608 possibilities: 500.00000000000000 2 0 2 1 2950.1279777469690 54.355759824997371 1000.0000000000000 2 0 2 1 2949.8926194288269 54.314071908412231 1000.0000000000000 2 0 2 1 2950.0637717187997 54.308775462449042 1500.0000000000000 2 0 2 1 2949.8301568586580 54.166130462475643 1500.0000000000000 2 0 2 1 2950.1772750835116 54.395091458865288 2000.0000000000000 2 0 2 1 2950.2036385823722 54.488663854670264 2000.0000000000000 2 0 2 1 2950.1043504605477 54.347971808728552 2400.0000000000000 8 0 8 1 2949.9868069885088 52.698832911176105 2400.0000000000000 7 1 8 1 2953.7966318816743 91.974918167910801 2900.0000000000000 6 2 8 1 2960.3683864214709 51.902089158724486 2900.0000000000000 5 3 8 1 2943.6932155729633 51.253684684560739 3000.0000000000000 8 8 16 1 2963.3139862546641 50.498479729447695 3000.0000000000000 6 10 16 1 2930.6614249678050 43.058434942645285 3200.0000000000000 0 16 16 1 2930.4086705979894 40.710898437469361 3200.0000000000000 4 12 16 1 3010.5752062050547 78.924523278793188 3600.0000000000000 0 4 4 1 2947.7124257316477 51.834198689115624 750.00000000000000 4 0 4 1 2950.1123334011127 54.133541073354202 1250.0000000000000 4 0 4 1 2949.9193155971075 54.272395475367830 1750.0000000000000 4 0 4 1 2949.8914134154666 54.272335926775085 2200.0000000000000 4 0 4 1 2949.5544096175827 53.693229154796114 2600.0000000000000 3 1 4 1 2946.1997651855536 66.676672634566657 2850.0000000000000 3 1 4 1 2953.7428721988808 51.971828859929737 2950.0000000000000 2 2 4 1 2950.2532086697938 51.079050726063471 3100.0000000000000 1 3 4 1 2949.8962574411457 50.446731513528299 3400.0000000000000 0 4 4 1 2943.2254391065953 47.988464010175534 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2900.0000000000000 K next job: 4 MD duplicate(s) at 2900.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 16 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 2900, 2900, 4 Adaptive temp step = 100 2900 2900, 2900, 4 Adaptive temp step = 100 2900 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 16 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1800 ... Using scale from current temperature folder: 1.0775000000000012 ============================== Iteration 1 Current scale = 1.0775000000000012 Pressure = 15239.314300 New scale = 1.0875000000000012 ============================== Iteration 2 Current scale = 1.0875000000000012 Pressure = 15432.575700 New scale = 1.0975000000000013 ============================== Iteration 3 Current scale = 1.0975000000000013 Pressure = 1737.599140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1900 ... Using scale from current temperature folder: 1.0975000000000013 ============================== Iteration 1 Current scale = 1.0975000000000013 Pressure = -10761.153382 Step reduced to 0.005 New scale = 1.0925000000000014 ============================== Iteration 2 Current scale = 1.0925000000000014 Pressure = 2477.204957 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 2000 ... Using scale from current temperature folder: 1.0925000000000014 ============================== Iteration 1 Current scale = 1.0925000000000014 Pressure = -4327.544490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 2100 ... Using scale from current temperature folder: 1.0925000000000014 ============================== Iteration 1 Current scale = 1.0925000000000014 Pressure = 3040.954630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 2200 ... Using scale from current temperature folder: 1.0925000000000014 ============================== Iteration 1 Current scale = 1.0925000000000014 Pressure = 2626.897950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 2300 ... Using scale from current temperature folder: 1.0925000000000014 ============================== Iteration 1 Current scale = 1.0925000000000014 Pressure = -5093.323900 Step reduced to 0.005 New scale = 1.0875000000000015 ============================== Iteration 2 Current scale = 1.0875000000000015 Pressure = 3643.706260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 2400 ... Using scale from current temperature folder: 1.0875000000000015 ============================== Iteration 1 Current scale = 1.0875000000000015 Pressure = -3177.653429 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 2500 ... Using scale from current temperature folder: 1.0875000000000015 ============================== Iteration 1 Current scale = 1.0875000000000015 Pressure = -4546.712210 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 54 folders Wrote phase_pred.csv Label counts: solid = 27 liquid = 27 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 12 | 4 | 16 2900 | 3 | 1 | 4 3000 | 4 | 4 | 8 3200 | 0 | 16 | 16 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2930.61 K Uncertainty = 40.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2930.3738136250854 40.593154647969513 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 12 4 16 2900 3 1 4 3000 4 4 8 3200 0 16 16 3600 0 2 2 current fit 1 2930.3738136250854 40.593154647969513 possibilities: current fit 1 2930.2347539198904 40.613673216278592 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 -12.007795 0.129113 1006.724036 16.795815 1625.143264 -0.00000076 down 8.450e-08 1500/1 -11.998902 0.192171 1498.405845 17.547819 -914.593786 -0.00000520 down 4.120e-08 2000/1 -11.927832 0.257571 2008.347375 18.357361 -4069.656789 -0.00000173 down 1.980e-07 2400/1 -11.884713 0.310537 2421.337290 18.752612 967.936738 -0.00000223 down 2.740e-07 2400/2 -11.845897 0.306653 2391.050035 19.026538 -1040.753731 0.00000054 up 3.020e-07 2400/3 -11.848610 0.307201 2395.322390 18.905045 -1146.191420 -0.00000385 down 3.930e-07 2400/4 -11.877055 0.305580 2382.682425 18.873966 -2136.090412 0.00000009 up 1.070e-07 2800/1 -11.730704 0.355950 2775.433440 19.818450 2573.299135 0.00000671 up 6.080e-07 2800/10 -11.753375 0.359532 2803.359770 19.802550 1056.650753 -0.00000228 down 3.080e-07 2800/11 -11.690845 0.353864 2759.167400 20.229614 3693.609255 0.00000678 up 9.040e-06 2800/12 -11.729077 0.361931 2822.067450 19.934343 248.151879 0.00000410 up 3.760e-07 2800/13 -11.762604 0.357323 2786.139765 19.725230 -873.314485 -0.00000277 down 1.200e-07 2800/14 -11.695308 0.362860 2829.315015 19.966585 4209.931909 0.00000160 up 8.860e-07 2800/15 -11.749918 0.359468 2802.866175 19.752345 1374.875000 -0.00000397 down 8.570e-07 2800/16 -11.721546 0.358241 2793.298450 19.869429 2903.755230 0.00000476 up 1.270e-07 2800/2 -11.771279 0.350194 2730.548830 19.415832 10614.216656 0.00000232 up 7.780e-08 2800/3 -11.788710 0.355878 2774.867140 19.514017 3400.072528 -0.00000096 down 4.370e-07 2800/4 -11.784993 0.368995 2877.145390 19.556963 8610.405805 -0.00000231 down 6.020e-07 2800/5 -11.714496 0.357568 2788.044360 19.952961 531.135697 0.00000587 up 2.650e-06 2800/6 -11.626897 0.343170 2675.782290 20.574733 11524.579442 0.00001383 up 1.380e-05 2800/7 -11.738992 0.354856 2766.898375 19.959087 -3336.795617 -0.00000228 down 3.310e-07 2800/8 -11.684505 0.358257 2793.423610 19.863673 13103.899793 0.00001198 up 8.570e-06 2800/9 -11.664796 0.353446 2755.910905 20.200800 3764.696368 0.00000763 up 3.770e-06 2900/1 -11.735200 0.381481 2974.506565 19.702164 -563.530740 -0.00000856 down 1.040e-06 2900/2 -11.687190 0.373822 2914.783255 20.122235 20.031868 0.00000909 up 2.640e-06 2900/3 -11.595883 0.359815 2805.567435 20.775765 5666.539442 0.00001779 up 1.160e-05 2900/4 -11.707887 0.378509 2951.328135 20.114947 3218.085489 0.00000380 up 3.260e-07 3000/1 -11.684372 0.384578 2998.654395 20.039935 10250.050235 0.00000501 up 3.580e-07 3000/2 -11.613554 0.387135 3018.592465 20.495000 15765.515215 0.00000948 up 1.460e-05 3000/3 -11.539774 0.378101 2948.151040 21.281968 11477.122467 0.00000909 up 4.320e-05 3000/4 -11.624703 0.387182 3018.954390 20.344930 13236.931705 0.00001655 up 2.070e-06 3000/5 -11.545218 0.379377 2958.101085 20.586425 19623.548055 0.00002544 up 2.410e-05 3000/6 -11.632936 0.383641 2991.342610 20.705046 3978.070303 0.00000724 up 5.900e-06 3000/7 -11.643119 0.373576 2912.870010 20.670646 -1419.011485 0.00000923 up 9.720e-07 3000/8 -11.693356 0.388870 3032.120220 20.024100 3745.629048 0.00000513 up 1.780e-07 3200/1 -11.492967 0.411291 3206.941510 21.068610 15723.247905 0.00002168 up 5.920e-05 3200/10 -11.488671 0.409168 3190.385800 21.620617 16311.115800 0.00001174 up 5.100e-05 3200/11 -11.531219 0.410306 3199.258790 21.488594 8600.113408 0.00000194 up 5.190e-05 3200/12 -11.512432 0.411036 3204.954740 21.482994 15794.655230 0.00001284 up 5.720e-05 3200/13 -11.474076 0.408698 3186.722790 21.991072 11812.816390 0.00001080 up 6.120e-05 3200/14 -11.490264 0.401639 3131.681565 21.486952 11278.364380 0.00001834 up 8.270e-05 3200/15 -11.453615 0.406286 3167.917300 21.848517 6688.024944 0.00001514 up 8.220e-05 3200/16 -11.491528 0.406117 3166.599590 21.828274 11438.728165 0.00000966 up 7.040e-05 3200/2 -11.541409 0.411365 3207.519365 20.873830 23009.800200 0.00002909 up 5.540e-05 3200/3 -11.459970 0.408724 3186.923840 22.030675 10629.146880 0.00000822 up 5.910e-05 3200/4 -11.502696 0.414210 3229.703200 21.678623 10703.032635 0.00000666 up 4.350e-05 3200/5 -11.478791 0.403816 3148.654870 21.595573 12701.868885 0.00000261 up 8.350e-05 3200/6 -11.487225 0.417082 3252.094670 21.438598 12603.701710 0.00000789 up 6.680e-05 3200/7 -11.523677 0.410682 3202.188310 20.849135 23489.835080 0.00002308 up 4.060e-05 3200/8 -11.530948 0.412574 3216.945235 21.491017 12089.657515 0.00001718 up 6.220e-05 3200/9 -11.500371 0.406304 3168.053630 21.815186 14363.806420 0.00000097 up 1.220e-05 3600/1 -11.415916 0.456367 3558.406240 22.233903 14162.421162 0.00000532 up 4.900e-05 3600/2 -11.437889 0.460506 3590.684880 22.458524 9767.167538 0.00000578 up 9.110e-05 500/1 -12.076693 0.064977 506.642239 16.476684 632.427017 -0.00000007 down 6.660e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out Collected 54 folders Wrote phase_pred.csv Label counts: solid = 27 liquid = 27 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 12 | 4 | 16 2900 | 3 | 1 | 4 3000 | 4 | 4 | 8 3200 | 0 | 16 | 16 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2930.48 K Uncertainty = 40.74 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/cost_table.out Collected 176 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 54 Total log files (incl. subruns) = 176 Total wall time = 21:23:45 Total seconds = 77025 Total GPU hours = 21.40 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 2930.479624908692 STD_LMP = 40.74331158290156 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.75397422 PBE_energy_eV_per_atom = -7.02074560 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.64872207 PBE_energy_eV_per_atom = -6.90997755 DH_LMP_raw_PBE = 0.10525215 eV/atom DH_LMP_PBE = 0.10525215 eV/atom DH_PBE = 0.11076805 eV/atom Cp_solid_PBE = 1.56050100e-04 eV/atom/K Cp_liquid_PBE = 2.99217847e-04 eV/atom/K Cp_avg_PBE = 2.27633973e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.11076805 eV/atom MT_PBE = 3084.05598650 K