======================================================================================================= 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 -10.484000205999999 0.0000000000000000 -3.3164000511000000 0.0000000000000000 8.7586002349999994 -9.9492001532999996 0.0000000000000000 -4.3793001174999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.484 9.365 10.870 93.019 90.000 90.000 In UNIT-cell, number of atoms: 8 total: 8 Inverse Matrix is: -0.0000000000000000 -4.3075968114811500E-002 -8.6151936229623000E-002 -9.5383439560378813E-002 0.0000000000000000 -0.0000000000000000 0.0000000000000000 9.7862995700802993E-002 -3.2620998566934331E-002 In SUPER-cell, number of atoms: 56 total: 56 POSCAR_STRCT atoms = 56 Accepted radius = 11 with 56 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps ['P'] elements: ['P'] counts: [56] 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 = 24088.373200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 13711.445210 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 10526.706050 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 1348.738830 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1302.311718 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 8595.357970 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 704.378725 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4326.222303 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8261.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8276.7563844253400 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -269.777816 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3024.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3016.1907582515419 500 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3276.636180 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.08 K Uncertainty = 2214.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.07956951500006 2215.7549391361417 500 1 0 1 625 0 1 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2236.050070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1455.151187 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 866.346475 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 111.103455 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1437.526944 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1089.023800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 593.57 K Uncertainty = 1903.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 593.56845543999998 1906.5305002234202 500 3 1 4 625 2 2 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 300.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2012.739754 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2901.645140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1192.426173 Converged! Now running full trajectory... Completed! ============================== 300, 300, 1 Adaptive temp step = 100 300 Start running job (temp, id) 300 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3363.221001 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 1 | 0 | 1 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 604.70 K Uncertainty = 1270.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 604.70488379999961 1267.4706257760085 300 1 0 1 500 3 1 4 625 2 2 4 750 1 3 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 Start running job (temp, id) 300 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1104.176790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1959.225157 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1012.758900 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2336.198023 Converged! Now running full trajectory... Completed! ============================== 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 602.70 K Uncertainty = 563.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 602.70066657559994 563.19530520663500 300 4 0 4 500 3 1 4 625 2 2 4 750 1 3 4 875 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1494.728840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 503.653718 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -903.843350 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 2 | 2 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 646.34 K Uncertainty = 1334.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 646.33702780000010 1334.8481939339945 300 4 0 4 500 3 1 4 625 2 2 4 750 1 3 4 875 2 2 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1913.780770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2.485225 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4525.287635 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 2 | 2 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 678.76 K Uncertainty = 176.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 680.07122762046606 178.60075074954665 300 4 0 4 500 3 1 4 625 2 2 4 750 1 3 4 875 2 2 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 680.07122762046606 178.60075074954665 possibilities: current fit 1 679.17578755072566 176.74863657249296 possibilities: 300.00000000000000 8 0 8 1 665.88062314695833 111.90527909908104 500.00000000000000 6 2 8 1 682.45521021835191 163.35695323354511 500.00000000000000 6 2 8 1 683.15181379491924 164.59225389968060 625.00000000000000 4 4 8 1 668.58908104172156 154.68960249112692 625.00000000000000 4 4 8 1 668.97351300667776 154.88938431379083 750.00000000000000 2 6 8 1 633.56822115129069 102.53026310066255 750.00000000000000 4 4 8 1 679.55184775520001 760.08962354229118 875.00000000000000 4 4 8 1 656.86746879999998 765.32217867151030 875.00000000000000 2 6 8 1 614.74910797960263 79.990116519766062 1000.0000000000000 0 8 8 1 622.56663467459555 80.885741624334798 1000.0000000000000 2 6 8 1 661.55549120000012 951.04388714330332 1500.0000000000000 0 2 2 1 651.77610611530383 114.86090200941725 1500.0000000000000 0 2 2 1 651.11829005767208 115.07203534757674 2000.0000000000000 0 2 2 1 653.39105393225077 117.13126283694002 400.00000000000000 3 1 4 1 599.63878343279998 545.92671521960563 562.50000000000000 2 2 4 1 662.81960258847312 174.86738002036685 687.50000000000000 1 3 4 1 624.96668024134181 103.79853152611703 812.50000000000000 1 3 4 1 641.39721097169058 104.85002585927128 937.50000000000000 1 3 4 1 652.12917136425892 114.30729830778901 1250.0000000000000 0 4 4 1 631.09237072985582 82.831436656416230 1750.0000000000000 0 4 4 1 636.65048771993884 86.073403953611376 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4723.407656 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 2 | 2 | 4 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 651.57 K Uncertainty = 115.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 651.51106263443228 114.56938301632587 300 4 0 4 500 3 1 4 625 2 2 4 750 1 3 4 875 2 2 4 1000 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 651.51106263443228 114.56938301632587 possibilities: current fit 1 651.69156445094029 115.34385735121641 possibilities: 300.00000000000000 8 0 8 1 654.48144260060599 94.604649426571399 500.00000000000000 6 2 8 1 655.82514590253288 107.91148695592408 500.00000000000000 6 2 8 1 657.21350234909721 109.22903325288512 625.00000000000000 4 4 8 1 645.75942732255794 104.45777538883614 625.00000000000000 4 4 8 1 646.41411134756981 104.71902566664717 750.00000000000000 2 6 8 1 628.20672300534261 90.335040635175716 750.00000000000000 4 4 8 1 678.07399205199999 569.72304030905480 875.00000000000000 4 4 8 1 696.64054227755219 167.88148060861914 875.00000000000000 2 6 8 1 614.18298463865381 76.354933952953544 1000.0000000000000 0 8 8 1 621.44377973040616 77.810900201006859 1000.0000000000000 2 6 8 1 658.72141425599989 668.23808498824928 1500.0000000000000 0 4 4 1 637.48143782807870 89.890271267642859 1500.0000000000000 0 4 4 1 637.91102594985705 89.576903830308026 2000.0000000000000 0 2 2 1 643.19219386371174 98.544229887705285 400.00000000000000 3 1 4 1 646.72709123699735 147.48612818935476 562.50000000000000 2 2 4 1 633.74336357016739 108.82571662195099 687.50000000000000 1 3 4 1 618.11963186384753 89.192020260244632 812.50000000000000 1 3 4 1 634.84073976167394 92.492314351691462 937.50000000000000 1 3 4 1 644.08339430337958 98.755656911853308 1250.0000000000000 0 4 4 1 629.47497221056642 80.176343357687443 1750.0000000000000 0 4 4 1 634.35746101771610 82.274374572202831 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 2 MD duplicate(s) at 2000.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 9314.168750 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -1780.401598 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 2 | 2 | 4 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 642.92 K Uncertainty = 99.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 643.52272183728053 98.924201758263479 300 4 0 4 500 3 1 4 625 2 2 4 750 1 3 4 875 2 2 4 1000 0 4 4 1500 0 2 2 2000 0 2 2 current fit 1 643.52272183728053 98.924201758263479 possibilities: current fit 1 642.97308971605275 98.887283732111243 possibilities: 300.00000000000000 8 0 8 1 650.85684475906510 88.165559500118079 500.00000000000000 6 2 8 1 647.65276178584224 92.735410370953360 500.00000000000000 6 2 8 1 647.73525494036267 92.527082668974444 625.00000000000000 4 4 8 1 639.10145103341142 89.744824234050270 625.00000000000000 4 4 8 1 639.47903393780405 89.966093576715025 750.00000000000000 2 6 8 1 625.69124016562751 83.790257511975398 750.00000000000000 4 4 8 1 711.98598537339365 142.07538970817882 875.00000000000000 4 4 8 1 675.06104966480973 120.15598027456376 875.00000000000000 2 6 8 1 613.58161696775039 74.520115204246693 1000.0000000000000 0 8 8 1 621.79397778189366 75.576779959334928 1000.0000000000000 2 6 8 1 689.52766523285891 149.71082886823149 1500.0000000000000 0 4 4 1 635.55353357509216 85.493384793130289 1500.0000000000000 0 4 4 1 635.60604136160475 84.910374023968075 2000.0000000000000 0 4 4 1 636.71011308789025 86.592419679079640 400.00000000000000 3 1 4 1 627.86316910764242 111.82123647656086 562.50000000000000 2 2 4 1 625.25766707537082 92.492243926435123 687.50000000000000 1 3 4 1 615.81229538799971 82.533219830262141 812.50000000000000 1 3 4 1 632.89151254290323 85.847529615725136 937.50000000000000 1 3 4 1 640.72069974806016 92.112806394133884 1250.0000000000000 0 4 4 1 628.98913672542994 77.670808118747715 1750.0000000000000 0 4 4 1 633.83510153895384 80.438255600845238 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2076.948741 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4704.365150 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 2 | 2 | 4 1000 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 634.71 K Uncertainty = 85.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.45497544056911 85.436882348385396 300 4 0 4 500 3 1 4 625 2 2 4 750 1 3 4 875 2 2 4 1000 0 4 4 1500 0 4 4 2000 0 2 2 current fit 1 635.45497544056911 85.436882348385396 possibilities: current fit 1 635.10021744754511 85.257274134543763 possibilities: 300.00000000000000 8 0 8 1 642.89938481922093 78.451351632626256 500.00000000000000 6 2 8 1 637.15015581322575 77.757593897311224 500.00000000000000 6 2 8 1 637.21709510262383 77.469421412040816 625.00000000000000 4 4 8 1 632.32072408571241 77.332786361177796 625.00000000000000 4 4 8 1 632.42882663304124 77.184463046351851 750.00000000000000 2 6 8 1 623.13907909126101 76.573469969571150 750.00000000000000 4 4 8 1 687.28571740232098 95.788556659878751 875.00000000000000 4 4 8 1 661.50658816359385 95.693370085740256 875.00000000000000 2 6 8 1 613.33473408590532 71.579133234609515 1000.0000000000000 0 8 8 1 620.42417498428836 72.845676928937692 1000.0000000000000 2 6 8 1 666.25207500117995 106.66971724680276 1500.0000000000000 0 8 8 1 629.50320840937877 75.800103331914386 1500.0000000000000 0 8 8 1 629.62550888594319 75.364339297665140 2000.0000000000000 0 4 4 1 633.05459671147923 80.224032921815805 400.00000000000000 3 1 4 1 611.57699516728144 88.190246625959460 562.50000000000000 2 2 4 1 617.31394346663183 78.036830771334692 687.50000000000000 1 3 4 1 612.90665487162289 75.286081545122983 812.50000000000000 1 3 4 1 629.54098399931001 78.760681712575078 937.50000000000000 1 3 4 1 636.61592869547951 83.561671451662036 1250.0000000000000 0 4 4 1 627.09832811921626 74.295329346981987 1750.0000000000000 0 4 4 1 631.16644397256778 75.856063470126088 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 8 MD duplicate(s) at 875.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 875, 875, 8 Adaptive temp step = 100 875 Start running job (temp, id) 875 1400 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2930.055040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1500 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -904.198801 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1600 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 332.163186 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1700 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2638.650620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 21 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 3 | 5 | 8 1000 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 633.77 K Uncertainty = 81.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 633.95503557812958 80.918794463173398 300 4 0 4 500 3 1 4 625 2 2 4 750 1 3 4 875 3 5 8 1000 0 4 4 1500 0 4 4 2000 0 2 2 current fit 1 633.95503557812958 80.918794463173398 possibilities: current fit 1 633.62960880342382 80.908589806364333 possibilities: 300.00000000000000 8 0 8 1 642.50510733694773 74.109433425561861 500.00000000000000 6 2 8 1 635.58300255489530 72.738953271698733 500.00000000000000 6 2 8 1 635.13970331374298 72.419167339288222 625.00000000000000 4 4 8 1 631.14255158284732 74.175475182161364 625.00000000000000 4 4 8 1 630.75559102753482 74.164409727906175 750.00000000000000 2 6 8 1 622.79954521222044 74.981581124307823 750.00000000000000 3 5 8 1 648.60173274626266 79.767157899983147 875.00000000000000 6 10 16 1 649.59794508348955 83.822290059594678 875.00000000000000 3 13 16 1 605.17022403285603 66.322452975679980 1000.0000000000000 0 8 8 1 623.32643187702320 72.155106410972351 1000.0000000000000 1 7 8 1 636.50317365759486 82.039425967366881 1500.0000000000000 0 8 8 1 631.07071493782087 74.172416357912937 1500.0000000000000 0 8 8 1 631.77374755509470 73.927863255396559 2000.0000000000000 0 4 4 1 633.14885159314565 77.535072971337456 400.00000000000000 3 1 4 1 608.01232748963605 81.032718413416802 562.50000000000000 2 2 4 1 615.95607247599833 74.634611861264460 687.50000000000000 1 3 4 1 613.29101601484103 74.443910215278478 812.50000000000000 1 3 4 1 629.12095788441707 77.142972897580080 937.50000000000000 0 4 4 1 620.11573551448623 71.734863577894600 1250.0000000000000 0 4 4 1 629.24111679014516 73.554802094140527 1750.0000000000000 0 4 4 1 632.16113570134235 74.554034863698874 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 937.50000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 937, 937, 4 Adaptive temp step = 100 937 Start running job (temp, id) 937 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1433.028953 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4258.677799 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1604.554065 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 517.934860 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 23 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 3 | 5 | 8 937 | 2 | 2 | 4 1000 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 655.01 K Uncertainty = 92.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 655.02763510743205 91.665945426008506 300 4 0 4 500 3 1 4 625 2 2 4 750 1 3 4 875 3 5 8 937 2 2 4 1000 0 4 4 1500 0 4 4 2000 0 2 2 current fit 1 655.02763510743205 91.665945426008506 possibilities: current fit 1 654.91651665642303 92.351586866804226 possibilities: 300.00000000000000 8 0 8 1 666.37282151933562 82.262177508636370 500.00000000000000 6 2 8 1 658.55616507859247 83.532269868245635 500.00000000000000 6 2 8 1 658.21606477310024 83.579963804611225 625.00000000000000 4 4 8 1 648.60307976863646 85.417923722875003 625.00000000000000 4 4 8 1 648.67482623873593 85.452822425288147 750.00000000000000 2 6 8 1 637.80265081024709 84.311219499166668 750.00000000000000 3 5 8 1 665.93684608227011 89.313212176409948 875.00000000000000 6 10 16 1 664.16843952183979 90.831332402264508 875.00000000000000 6 10 16 1 664.42510690499660 90.667088984448355 937.00000000000000 4 4 8 1 673.89899560851688 100.60144050200572 937.00000000000000 2 6 8 1 635.34235151999144 79.826618497937289 1000.0000000000000 0 8 8 1 639.34875224195628 79.795844067187474 1000.0000000000000 2 6 8 1 675.02442613949415 105.37919554665883 1500.0000000000000 0 8 8 1 650.70723071190048 81.083409842354214 1500.0000000000000 0 8 8 1 650.31082953479415 81.263456196949818 2000.0000000000000 0 4 4 1 653.85065031888519 86.057074050030351 400.00000000000000 3 1 4 1 633.23389894724971 92.429290934235951 562.50000000000000 2 2 4 1 634.99282399560991 86.879097882230326 687.50000000000000 1 3 4 1 627.77253060369821 85.244259105661811 812.50000000000000 1 3 4 1 644.84222573225099 86.097108978825460 906.00000000000000 1 3 4 1 650.81666944491030 87.583784624705416 968.50000000000000 1 3 4 1 653.41145691225802 88.976006235513253 1250.0000000000000 0 4 4 1 647.38275791817603 80.631828395930057 1750.0000000000000 0 4 4 1 652.33526755179935 81.859552080365006 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 8 MD duplicate(s) at 1000.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 937, 937, 4 Adaptive temp step = 100 937 937, 937, 4 Adaptive temp step = 100 937 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 8 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1400 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 585.316549 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1500 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5179.860820 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -4612.383151 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -3678.683579 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1700 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2240.659691 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 42 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 27 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 3 | 1 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 3 | 5 | 8 937 | 2 | 2 | 4 1000 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 639.41 K Uncertainty = 79.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 639.41833060607155 79.941111962082616 300 4 0 4 500 3 1 4 625 2 2 4 750 1 3 4 875 3 5 8 937 2 2 4 1000 0 8 8 1500 0 4 4 2000 0 2 2 current fit 1 639.41833060607155 79.941111962082616 possibilities: current fit 1 639.23397149009054 79.725586645709171 possibilities: 300.00000000000000 8 0 8 1 649.48040878742154 72.587341823846643 500.00000000000000 6 2 8 1 640.27273377088500 70.148967263628478 500.00000000000000 6 2 8 1 640.69608867779914 70.058734772316910 625.00000000000000 4 4 8 1 635.61794605328214 73.616915222214828 625.00000000000000 4 4 8 1 635.44622991240431 72.946197117591112 750.00000000000000 2 6 8 1 627.88754296002071 75.850242245180425 750.00000000000000 3 5 8 1 652.17306697709387 77.048469557727444 875.00000000000000 6 10 16 1 651.56651066429822 80.719552000684857 875.00000000000000 6 10 16 1 652.42870697119429 80.604462549287675 937.00000000000000 4 4 8 1 654.58749550494224 85.975660709251031 937.00000000000000 2 6 8 1 627.78378061378362 73.866989187879838 1000.0000000000000 0 16 16 1 626.18586622898761 70.110048262478657 1000.0000000000000 4 12 16 1 666.03391204805689 96.075652607205797 1500.0000000000000 0 8 8 1 640.23175300320838 74.620907818659020 1500.0000000000000 0 8 8 1 639.71124985048277 74.834048528336453 2000.0000000000000 0 4 4 1 640.82328466340402 77.218442073401690 400.00000000000000 3 1 4 1 610.97731445291492 76.355542116506925 562.50000000000000 2 2 4 1 620.32735584825832 73.800118618349799 687.50000000000000 1 3 4 1 617.89870233168040 75.351989829291426 812.50000000000000 1 3 4 1 634.52114515726794 77.089994870347354 906.00000000000000 1 3 4 1 639.16992663891176 78.761956494309487 968.50000000000000 1 3 4 1 639.90500708507659 79.700741614617769 1250.0000000000000 0 4 4 1 637.32944048685954 74.493479511547221 1750.0000000000000 0 4 4 1 640.91406702993584 75.035250814934940 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 8 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 937, 937, 4 Adaptive temp step = 100 937 937, 937, 4 Adaptive temp step = 100 937 1000, 1000, 4 Adaptive temp step = 100 1000 500, 500, 8 Adaptive temp step = 100 500 Start running job (temp, id) 500 1400 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1109.394254 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1500 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1824.220700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1600 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2387.110427 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1700 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -675.775741 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 46 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 28 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 6 | 2 | 8 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 3 | 5 | 8 937 | 2 | 2 | 4 1000 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 640.54 K Uncertainty = 70.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 640.44036929199751 70.133854546112275 300 4 0 4 500 6 2 8 625 2 2 4 750 1 3 4 875 3 5 8 937 2 2 4 1000 0 8 8 1500 0 4 4 2000 0 2 2 current fit 1 640.44036929199751 70.133854546112275 possibilities: current fit 1 640.32541334268501 70.279939598332462 possibilities: 300.00000000000000 8 0 8 1 646.94282522194328 66.156343836114161 500.00000000000000 12 4 16 1 642.41908687462046 60.021678383633201 500.00000000000000 12 4 16 1 642.38968664278968 60.539463002410798 625.00000000000000 4 4 8 1 637.16707596135018 65.586670064017085 625.00000000000000 4 4 8 1 637.34794483644453 65.352504821739288 750.00000000000000 2 6 8 1 630.92919756017250 65.938606264498219 750.00000000000000 3 5 8 1 651.09616550734665 68.678684559184234 875.00000000000000 6 10 16 1 651.95809731971735 71.015850269040470 875.00000000000000 6 10 16 1 652.70468908775581 70.907011482700085 937.00000000000000 4 4 8 1 656.32509796853026 75.744366008342269 937.00000000000000 2 6 8 1 628.29306726798063 63.595441512901111 1000.0000000000000 0 16 16 1 624.01311020532819 59.974351197121990 1000.0000000000000 4 12 16 1 671.26201139213981 85.170034173388288 1500.0000000000000 0 8 8 1 638.01628519015037 65.388258982737483 1500.0000000000000 0 8 8 1 638.15732145268555 65.202651607649784 2000.0000000000000 0 4 4 1 639.84021647839984 67.749907921285882 400.00000000000000 3 1 4 1 619.59068488598518 69.734960851547910 562.50000000000000 2 2 4 1 625.97006177535172 65.845405112569438 687.50000000000000 1 3 4 1 623.88980895909788 65.455870022144936 812.50000000000000 1 3 4 1 635.95396610297848 66.828025226954423 906.00000000000000 1 3 4 1 640.37002278929015 68.606657000840727 968.50000000000000 1 3 4 1 642.01069259563769 69.707847905753667 1250.0000000000000 0 4 4 1 636.13772793565408 64.481726853219399 1750.0000000000000 0 4 4 1 638.74288336869631 65.698900298465915 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 8 MD duplicate(s) at 937.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 937, 937, 4 Adaptive temp step = 100 937 937, 937, 4 Adaptive temp step = 100 937 1000, 1000, 4 Adaptive temp step = 100 1000 937, 937, 8 Adaptive temp step = 100 937 Start running job (temp, id) 937 1400 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3246.512304 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1500 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5583.035560 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -801.585436 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -4962.416273 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 937 1700 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2172.118700 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 50 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 31 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 6 | 2 | 8 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 3 | 5 | 8 937 | 3 | 5 | 8 1000 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 640.94 K Uncertainty = 69.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 641.12796840663407 69.577044107654984 300 4 0 4 500 6 2 8 625 2 2 4 750 1 3 4 875 3 5 8 937 3 5 8 1000 0 8 8 1500 0 4 4 2000 0 2 2 current fit 1 641.12796840663407 69.577044107654984 possibilities: current fit 1 640.58739835032952 69.060827970549653 possibilities: 300.00000000000000 8 0 8 1 647.40825623099010 64.627510906234932 500.00000000000000 12 4 16 1 643.05677013802926 58.996775634463944 500.00000000000000 12 4 16 1 643.08850529435711 58.721002400751239 625.00000000000000 4 4 8 1 637.90496915957965 64.896950443967583 625.00000000000000 4 4 8 1 637.52662511317294 64.918896833243522 750.00000000000000 2 6 8 1 631.58084679069634 65.772533662284630 750.00000000000000 3 5 8 1 650.53527816884866 67.539674267270314 875.00000000000000 6 10 16 1 651.26970509531259 69.857291399378354 875.00000000000000 5 11 16 1 638.18877794913510 66.313179252120378 937.00000000000000 6 10 16 1 653.18362222088649 72.572530695451803 937.00000000000000 3 13 16 1 621.73726767459732 60.210719003522179 1000.0000000000000 0 16 16 1 626.58827598929633 60.657072952581892 1000.0000000000000 3 13 16 1 653.91107299621513 74.957741139020825 1500.0000000000000 0 8 8 1 639.82426772374879 64.687204805283741 1500.0000000000000 0 8 8 1 639.31551414455316 65.047339175778106 2000.0000000000000 0 4 4 1 641.27760498960254 67.131071420105144 400.00000000000000 3 1 4 1 619.78509629690143 67.879443003368792 562.50000000000000 2 2 4 1 626.48968694657981 64.852719176394160 687.50000000000000 1 3 4 1 624.49199179726918 65.436185644364585 812.50000000000000 1 3 4 1 636.63382835285893 66.651801637856778 906.00000000000000 1 3 4 1 640.63559985227994 68.082616618665085 968.50000000000000 0 4 4 1 631.01737317369782 63.895482518922954 1250.0000000000000 0 4 4 1 637.12411139224002 64.661122246124961 1750.0000000000000 0 4 4 1 640.50820235288052 65.313135164712349 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 968.50000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 937, 937, 4 Adaptive temp step = 100 937 937, 937, 4 Adaptive temp step = 100 937 1000, 1000, 4 Adaptive temp step = 100 1000 968, 968, 4 Adaptive temp step = 100 968 Start running job (temp, id) 968 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1812.728126 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 968 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2053.511737 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 968 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1834.052840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 968 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -3699.489368 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 54 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 34 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 6 | 2 | 8 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 3 | 5 | 8 937 | 3 | 5 | 8 968 | 1 | 3 | 4 1000 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 642.14 K Uncertainty = 68.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 641.86893092287073 68.981998961797757 300 4 0 4 500 6 2 8 625 2 2 4 750 1 3 4 875 3 5 8 937 3 5 8 968 1 3 4 1000 0 8 8 1500 0 4 4 2000 0 2 2 current fit 1 641.86893092287073 68.981998961797757 possibilities: current fit 1 641.57247912272430 68.980992542877559 possibilities: 300.00000000000000 8 0 8 1 648.79867339920975 64.220135403034277 500.00000000000000 12 4 16 1 644.16157985393022 58.016597491681409 500.00000000000000 12 4 16 1 643.78418529878127 58.340165110329913 625.00000000000000 4 4 8 1 638.38012264782844 64.516349471437849 625.00000000000000 4 4 8 1 638.54331612298620 64.581642159596768 750.00000000000000 2 6 8 1 632.72272580410538 66.177486778805616 750.00000000000000 3 5 8 1 650.95132862629566 67.057485735267861 875.00000000000000 6 10 16 1 651.26425556534628 69.500333170827375 875.00000000000000 5 11 16 1 639.40609423547642 66.098363539562357 937.00000000000000 6 10 16 1 653.24604561264050 71.753616729675258 937.00000000000000 5 11 16 1 642.13585723953372 67.849962677548959 968.00000000000000 2 6 8 1 642.21854210880451 68.860175313417173 968.00000000000000 1 7 8 1 632.85711239692137 64.144347094131589 1000.0000000000000 0 16 16 1 628.42985059205455 61.251293270250386 1000.0000000000000 2 14 16 1 644.23358809778858 68.886460153530862 1500.0000000000000 0 8 8 1 641.22555532577201 65.205955331398755 1500.0000000000000 0 8 8 1 641.38590201755790 64.857409897268994 2000.0000000000000 0 4 4 1 642.71494974296309 66.929664733172558 400.00000000000000 3 1 4 1 620.30074067327507 67.032385196601382 562.50000000000000 2 2 4 1 627.26330207823094 64.965643803140068 687.50000000000000 1 3 4 1 625.95613777412029 65.761578565239546 812.50000000000000 1 3 4 1 637.28854571709223 66.788508551163758 906.00000000000000 1 3 4 1 641.05406560210315 67.582076065532760 952.50000000000000 1 3 4 1 642.58250950419392 68.793746555350879 984.00000000000000 0 4 4 1 633.73031815210152 64.466337501328070 1250.0000000000000 0 4 4 1 639.35687583540107 64.624955407839565 1750.0000000000000 0 4 4 1 642.20981956628043 65.216529512345303 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 968.00000000000000 K next job: 4 MD duplicate(s) at 968.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 16 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 937, 937, 4 Adaptive temp step = 100 937 937, 937, 4 Adaptive temp step = 100 937 968, 968, 4 Adaptive temp step = 100 968 968, 968, 4 Adaptive temp step = 100 968 1000, 1000, 4 Adaptive temp step = 100 1000 500, 500, 16 Adaptive temp step = 100 500 Start running job (temp, id) 500 1800 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2178.857780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1900 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -855.407710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2000 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1273.098032 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1497.701820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -80.156260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4348.833010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2400 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4051.683790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2500 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1500.933828 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 62 folders Wrote phase_pred.csv Label counts: solid = 28 liquid = 34 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 14 | 2 | 16 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 3 | 5 | 8 937 | 3 | 5 | 8 968 | 1 | 3 | 4 1000 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 690.97 K Uncertainty = 52.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 691.11958184309105 52.701481683586145 300 4 0 4 500 14 2 16 625 2 2 4 750 1 3 4 875 3 5 8 937 3 5 8 968 1 3 4 1000 0 8 8 1500 0 4 4 2000 0 2 2 current fit 1 691.11958184309105 52.701481683586145 possibilities: current fit 1 691.09174470181722 52.721817816436349 possibilities: 300.00000000000000 8 0 8 1 691.93658723674332 52.363247679055917 625.00000000000000 4 4 8 1 682.78706572474425 49.619657664831422 625.00000000000000 4 4 8 1 683.02465050140177 49.866033651647484 750.00000000000000 2 6 8 1 681.30609920093980 49.184621609683823 750.00000000000000 3 5 8 1 696.25837667207838 51.026532137668731 875.00000000000000 6 10 16 1 700.37159979693058 51.793969879076101 875.00000000000000 5 11 16 1 688.23249594307890 49.189347461843525 937.00000000000000 6 10 16 1 704.07924554980843 53.531529239074089 937.00000000000000 5 11 16 1 692.18663354145963 50.638058929403499 968.00000000000000 2 6 8 1 692.62017807975428 52.043054109850047 968.00000000000000 1 7 8 1 680.87999739340012 48.601193699572136 1000.0000000000000 0 16 16 1 674.72427983515365 46.203615063373725 1000.0000000000000 2 14 16 1 695.04136050050931 52.069249293722201 1500.0000000000000 0 8 8 1 687.77863648871391 50.423046401196586 1500.0000000000000 0 8 8 1 687.83715682919160 50.369972588267402 2000.0000000000000 0 4 4 1 690.17533780907456 51.339444160131414 400.00000000000000 3 1 4 1 671.38720534558013 55.958958827165759 562.50000000000000 2 2 4 1 674.10416039802101 50.842236189687554 687.50000000000000 1 3 4 1 674.59707139829572 48.929983989801350 812.50000000000000 1 3 4 1 686.19318790030763 50.232874815227277 906.00000000000000 1 3 4 1 690.77074698472620 51.231602649705053 952.50000000000000 1 3 4 1 692.22904853788452 51.771086659915035 984.00000000000000 0 4 4 1 681.09998433923511 48.748824034851580 1250.0000000000000 0 4 4 1 686.02699472795916 49.841502564203680 1750.0000000000000 0 4 4 1 689.09631637532686 50.844351317228693 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 968.00000000000000 K next job: 4 MD duplicate(s) at 968.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 8 MD duplicate(s) at 968.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 937, 937, 4 Adaptive temp step = 100 937 937, 937, 4 Adaptive temp step = 100 937 968, 968, 4 Adaptive temp step = 100 968 968, 968, 4 Adaptive temp step = 100 968 1000, 1000, 4 Adaptive temp step = 100 1000 968, 968, 8 Adaptive temp step = 100 968 Start running job (temp, id) 968 1400 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2889.576887 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 968 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -6284.205087 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -2542.606734 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 968 1600 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2524.649740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 968 1700 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3399.420760 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 66 folders Wrote phase_pred.csv Label counts: solid = 28 liquid = 38 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 14 | 2 | 16 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 3 | 5 | 8 937 | 3 | 5 | 8 968 | 1 | 7 | 8 1000 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 680.77 K Uncertainty = 48.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 680.75976595164570 48.843704518867710 300 4 0 4 500 14 2 16 625 2 2 4 750 1 3 4 875 3 5 8 937 3 5 8 968 1 7 8 1000 0 8 8 1500 0 4 4 2000 0 2 2 current fit 1 680.75976595164570 48.843704518867710 possibilities: current fit 1 680.77353713433718 48.657032482175978 possibilities: 300.00000000000000 8 0 8 1 681.50690317792146 48.173728988633734 625.00000000000000 4 4 8 1 673.42317073430809 45.861024226338799 625.00000000000000 4 4 8 1 673.46527588055699 45.860195008623442 750.00000000000000 2 6 8 1 672.80924622099485 46.017656445552326 750.00000000000000 3 5 8 1 686.75266248544415 47.056501294450072 875.00000000000000 6 10 16 1 691.01711145781701 48.241635794091081 875.00000000000000 5 11 16 1 680.31531539875982 46.489552476551914 937.00000000000000 6 10 16 1 693.59896050790701 50.384846740349225 937.00000000000000 4 12 16 1 674.14035254025896 45.552251328273293 968.00000000000000 2 14 16 1 675.69526337635716 46.058216368656986 968.00000000000000 3 13 16 1 684.67534769225415 48.322497980141449 1000.0000000000000 0 16 16 1 668.49108168757300 44.254342678187406 1000.0000000000000 1 15 16 1 677.00360808407186 46.405040213376523 1500.0000000000000 0 8 8 1 678.78142548483834 47.111235474989812 1500.0000000000000 0 8 8 1 678.74236973749544 47.224766376867692 2000.0000000000000 0 4 4 1 680.40058854102062 47.904146596272959 400.00000000000000 3 1 4 1 659.36213954585855 50.681120255187828 562.50000000000000 2 2 4 1 664.18856082024229 46.400354995421743 687.50000000000000 1 3 4 1 666.12821866324259 45.581216509219040 812.50000000000000 1 3 4 1 677.75255296800765 46.470193714614162 906.00000000000000 1 3 4 1 681.45931376937210 47.827967782960549 952.50000000000000 1 3 4 1 682.70032381143153 48.282042339660229 984.00000000000000 0 4 4 1 673.29147782434518 46.175059087487739 1250.0000000000000 0 4 4 1 677.88535338373663 46.703878271838619 1750.0000000000000 0 4 4 1 679.83742342647611 47.424669146225646 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 937.00000000000000 K next job: 4 MD duplicate(s) at 968.00000000000000 K next job: 4 MD duplicate(s) at 968.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 687.50000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 937, 937, 4 Adaptive temp step = 100 937 937, 937, 4 Adaptive temp step = 100 937 968, 968, 4 Adaptive temp step = 100 968 968, 968, 4 Adaptive temp step = 100 968 1000, 1000, 4 Adaptive temp step = 100 1000 687, 687, 4 Adaptive temp step = 100 687 Start running job (temp, id) 687 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4579.813960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 687 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -232.681807 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 687 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1203.283371 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 687 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 695.939043 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 70 folders Wrote phase_pred.csv Label counts: solid = 30 liquid = 40 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 14 | 2 | 16 625 | 2 | 2 | 4 687 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 3 | 5 | 8 937 | 3 | 5 | 8 968 | 1 | 7 | 8 1000 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 681.17 K Uncertainty = 46.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 680.86729708529072 46.286161298249169 300 4 0 4 500 14 2 16 625 2 2 4 687 2 2 4 750 1 3 4 875 3 5 8 937 3 5 8 968 1 7 8 1000 0 8 8 1500 0 4 4 2000 0 2 2 current fit 1 680.86729708529072 46.286161298249169 possibilities: current fit 1 681.08295771320820 46.293732190434326 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 -5.085758 0.129355 1009.745553 23.322454 831.822496 -0.00000247 down 2.950e-05 P1 (1) 1000/2 -5.099041 0.130829 1021.257639 23.932889 3284.007653 -0.00000121 down 9.780e-06 P1 (1) 1000/3 -5.091053 0.128526 1003.275472 23.010377 1504.256376 -0.00000452 down 9.160e-06 P1 (1) 1000/4 -5.094539 0.127032 991.619639 23.626309 6142.827267 -0.00000438 down 4.160e-05 P1 (1) 1000/5 -5.111390 0.126598 988.230704 23.635167 5551.985489 -0.00000444 down 6.050e-06 P1 (1) 1000/6 -5.120832 0.126610 988.320589 23.334247 44.577099 -0.00000781 down 1.660e-05 P1 (1) 1000/7 -5.085124 0.130809 1021.098755 23.390674 3061.311518 -0.00000407 down 1.780e-05 P1 (1) 1000/8 -5.093510 0.125055 976.182298 23.563732 -1865.909717 -0.00000128 down 7.370e-05 P1 (1) 1500/1 -4.919539 0.188637 1472.503770 24.021038 3077.976946 0.00000015 up 1.510e-04 P1 (1) 1500/2 -4.924749 0.192041 1499.080220 23.805243 1529.386569 -0.00000095 down 1.160e-04 P1 (1) 1500/3 -4.917973 0.190475 1486.855515 23.924030 3655.485953 -0.00000039 down 1.500e-04 P1 (1) 1500/4 -4.913670 0.190999 1490.941705 23.935880 5087.965745 0.00000267 up 9.170e-05 P1 (1) 2000/1 -4.821766 0.252341 1969.779865 23.812829 8930.304335 0.00000202 up 3.310e-04 P1 (1) 2000/2 -4.830223 0.253376 1977.861725 24.271516 8472.659362 -0.00000023 down 2.960e-04 P1 (1) 300/1 -5.269048 0.039216 306.121741 21.062238 -2871.438179 0.00000001 up 5.050e-09 P1 (1) 300/2 -5.259734 0.039551 308.738852 21.131242 -2895.816162 -0.00000037 down 1.800e-07 P1 (1) 300/3 -5.264273 0.037924 296.034785 21.194812 -2875.224092 -0.00000017 down 6.890e-07 P1 (1) 300/4 -5.256370 0.038691 302.020367 20.991027 -1305.685841 0.00000003 up 2.900e-08 P1 (1) 500/1 -5.212980 0.064598 504.252270 21.854624 -1399.426915 -0.00000050 down 1.590e-06 P1 (1) 500/10 -5.220439 0.064402 502.725472 21.719979 -3695.955896 0.00000060 up 2.750e-06 P1 (1) 500/11 -5.212397 0.062109 484.824749 22.401364 -1413.335377 -0.00000109 down 2.750e-07 P1 (1) 500/12 -5.211463 0.064903 506.635432 22.374423 -4312.021093 -0.00000022 down 1.550e-07 P1 (1) 500/13 -5.232531 0.062366 486.829514 21.997136 -4143.410365 0.00000013 up 9.200e-07 P1 (1) 500/14 -5.245968 0.065847 514.002164 21.510823 -1081.903603 -0.00000210 down 1.980e-06 P1 (1) 500/15 -5.197214 0.064126 500.566619 22.665037 -1848.804944 -0.00000004 down 5.720e-07 P1 (1) 500/16 -5.209688 0.064528 503.705420 21.925834 -3988.881310 -0.00000016 down 5.760e-07 P1 (1) 500/2 -5.221181 0.064212 501.241899 21.550757 -1814.925271 -0.00000196 down 6.660e-07 P1 (1) 500/3 -5.225036 0.064852 506.236897 21.799948 -1250.147556 -0.00000099 down 5.480e-06 P1 (1) 500/4 -5.202251 0.064557 503.930469 21.721019 -402.418986 -0.00000003 down 1.240e-06 P1 (1) 500/5 -5.200960 0.064357 502.369310 22.311839 -4965.029378 -0.00000036 down 7.470e-07 P1 (1) 500/6 -5.205526 0.064918 506.749175 21.491001 -1980.589428 -0.00000001 down 8.000e-07 P1 (1) 500/7 -5.212455 0.063165 493.067780 21.612792 -416.242819 -0.00000047 down 5.060e-07 P1 (1) 500/8 -5.220623 0.066034 515.465883 22.069732 30.861509 -0.00000353 down 9.680e-06 P1 (1) 500/9 -5.199656 0.063563 496.171913 22.000082 -1226.425823 -0.00000162 down 8.430e-07 P1 (1) 625/1 -5.190878 0.077870 607.857476 22.616898 -2719.321443 0.00000078 up 7.050e-06 P1 (1) 625/2 -5.181696 0.078407 612.049429 22.794016 -133.839722 -0.00000125 down 1.060e-06 P1 (1) 625/3 -5.177819 0.080712 630.037083 22.727878 -2154.644185 -0.00000056 down 4.650e-06 P1 (1) 625/4 -5.175894 0.082208 641.718521 23.074870 -596.505309 -0.00000291 down 1.520e-06 P1 (1) 687/1 -5.198222 0.088260 688.961839 22.517704 -3938.872127 -0.00000261 down 1.510e-06 P1 (1) 687/2 -5.164568 0.087070 679.668723 22.849090 -2832.669604 -0.00000094 down 6.970e-06 P1 (1) 687/3 -5.181726 0.087807 685.424339 22.559041 -2103.598168 -0.00000197 down 2.510e-06 P1 (1) 687/4 -5.167209 0.088311 689.358800 23.570367 -2982.591307 -0.00000515 down 1.110e-04 P1 (1) 750/1 -5.162342 0.096424 752.691063 23.052642 -3361.573552 -0.00000291 down 1.110e-05 P1 (1) 750/2 -5.165770 0.098854 771.658246 22.991935 -4741.874944 -0.00000069 down 2.570e-06 P1 (1) 750/3 -5.151416 0.097034 757.454497 23.500386 -163.244389 -0.00000065 down 6.130e-06 P1 (1) 750/4 -5.158053 0.094449 737.271600 23.889002 -2019.369879 -0.00000204 down 4.190e-06 P1 (1) 875/1 -5.157009 0.113225 883.840201 22.868904 -201.537643 -0.00000372 down 1.380e-05 P1 (1) 875/2 -5.140424 0.115242 899.582148 23.674526 -1002.940636 -0.00000536 down 2.320e-07 P1 (1) 875/3 -5.132137 0.113989 889.802530 22.949413 1390.031369 -0.00000370 down 7.480e-07 P1 (1) 875/4 -5.138851 0.115031 897.935672 23.365195 1041.951624 -0.00000351 down 1.480e-05 P1 (1) 875/5 -5.133162 0.112625 879.156593 23.226409 154.705918 -0.00000389 down 1.090e-04 P1 (1) 875/6 -5.154968 0.113118 883.001820 23.457044 -4992.443839 -0.00000186 down 4.330e-05 P1 (1) 875/7 -5.136739 0.110216 860.353242 23.247668 -3599.357309 -0.00000570 down 3.900e-06 P1 (1) 875/8 -5.141615 0.110903 865.712228 23.654139 -2885.095878 -0.00000293 down 1.120e-06 P1 (1) 937/1 -5.142663 0.122165 953.627741 23.602062 105.396005 -0.00000454 down 1.180e-05 P1 (1) 937/2 -5.113432 0.120071 937.281564 23.691459 641.550381 -0.00000440 down 8.190e-06 P1 (1) 937/3 -5.125229 0.116876 912.336073 23.816207 -5996.058371 -0.00000404 down 7.460e-07 P1 (1) 937/4 -5.132886 0.118546 925.376713 23.472645 3417.372521 -0.00000651 down 4.070e-07 P1 (1) 937/5 -5.135436 0.122905 959.397517 22.988908 -2635.246839 -0.00000344 down 4.810e-06 P1 (1) 937/6 -5.138982 0.119642 933.926048 23.313490 -1029.355550 -0.00000642 down 1.110e-04 P1 (1) 937/7 -5.122603 0.118934 928.403245 23.581830 -446.495179 -0.00000234 down 3.530e-07 P1 (1) 937/8 -5.113265 0.120512 940.723604 23.430781 190.915853 0.00000036 up 1.860e-05 P1 (1) 968/1 -5.106915 0.124857 974.634339 23.088427 3002.777734 -0.00000513 down 2.950e-06 P1 (1) 968/2 -5.123289 0.127366 994.220304 24.021669 6908.513258 -0.00000895 down 2.530e-05 P1 (1) 968/3 -5.132807 0.125995 983.524266 23.733923 -1134.522489 -0.00000371 down 1.870e-05 P1 (1) 968/4 -5.114173 0.124025 968.141042 23.107215 -3686.024027 -0.00000153 down 5.890e-06 P1 (1) 968/5 -5.099185 0.126848 990.183572 23.516395 1727.458166 -0.00000443 down 6.170e-06 P1 (1) 968/6 -5.104868 0.123446 963.625706 23.340713 -2434.195220 0.00000203 up 1.720e-05 P1 (1) 968/7 -5.117122 0.122697 957.777909 24.195597 -3239.901666 -0.00000351 down 9.000e-06 P1 (1) 968/8 -5.100189 0.119383 931.907937 23.211700 2518.207782 -0.00000125 down 3.320e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/summary.out Collected 70 folders Wrote phase_pred.csv Label counts: solid = 30 liquid = 40 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 14 | 2 | 16 625 | 2 | 2 | 4 687 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 3 | 5 | 8 937 | 3 | 5 | 8 968 | 1 | 7 | 8 1000 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 681.22 K Uncertainty = 46.17 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/0b7fdbf9-3868-4ac9-9094-43cf4baf2833/P8/Dir_lammps/cost_table.out Collected 148 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 70 Total log files (incl. subruns) = 148 Total wall time = 26:14:06 Total seconds = 94446 Total GPU hours = 26.23 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 681.2212799444924 STD_LMP = 46.17036714146712 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.13720455 PBE_energy_eV_per_atom = -5.09349085 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.14884387 PBE_energy_eV_per_atom = -5.10613427 DH_LMP_raw_PBE = -0.01163932 eV/atom DH_LMP_PBE = -0.01163932 eV/atom DH_PBE = -0.01264342 eV/atom Cp_solid_PBE = 2.21984829e-04 eV/atom/K Cp_liquid_PBE = 2.66389359e-04 eV/atom/K Cp_avg_PBE = 2.44187094e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = -0.01264342 eV/atom MT_PBE = 739.98864537 K