======================================================================================================= 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 -13.405420303400000 0.0000000000000000 -6.1461700513000004 0.0000000000000000 7.9841929782000003 -8.0175500795999994 0.0000000000000000 -7.9841929782000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.405 10.076 11.315 97.292 90.000 90.000 In UNIT-cell, number of atoms: 4 12 36 total: 52 Inverse Matrix is: -0.0000000000000000 -7.0602920049116891E-002 -7.0602920049116891E-002 -7.4596691291087022E-002 0.0000000000000000 -0.0000000000000000 0.0000000000000000 7.0897891471982638E-002 -5.4349582221400641E-002 In SUPER-cell, number of atoms: 8 24 72 total: 104 POSCAR_STRCT atoms = 104 Accepted radius = 11 with 104 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [8, 24, 72] solid atom IDs: 1:104 liquid atom IDs: 105:208 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 = 10357.128700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -6809.548859 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 1567.448036 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 7625.899460 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -912.097554 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 15272.540400 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -5638.981442 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 1136.441320 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 18404.963130 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 13081.651200 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 2445.167100 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2255.92 K Uncertainty = 7235.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2255.9161049999998 7218.0740859839398 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 3088.604000 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2604.19 K Uncertainty = 7061.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2604.1930540000003 7054.3248112033934 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 15693.488600 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 3619.981120 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/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 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2875.04 K Uncertainty = 6922.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2875.0353590000000 6925.9667396166524 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 0 1 1 2000 1 0 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 983.834895 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 2348.969551 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 342.239310 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1500.912050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1963.489379 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 9883.798340 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -1731.561270 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 9793.39 K Uncertainty = 6510.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 9793.3860989999994 6510.7344147234271 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 3 1 4 1500 3 1 4 2000 1 0 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -294.998464 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 168.505853 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 2050.961630 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -6429.596220 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 5136.012620 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -3762.380690 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 10452.612620 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -2904.420280 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1750 | 1 | 0 | 1 2000 | 1 | 0 | 1 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2064.53 K Uncertainty = 7241.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2064.5349919999999 7248.8832731215589 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1750 1 0 1 2000 1 0 1 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -3770.933533 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 3791.176771 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 2131.427280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 2226.967500 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -145.495440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -6539.522620 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 5386.703760 Step reduced to 0.0025 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = 3542.056850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -1683.960790 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 4 | 0 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2046.15 K Uncertainty = 6854.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2046.1473659263997 6876.8979889712964 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 1 0 1 1750 1 0 1 2000 4 0 4 2200 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 1789.637290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -8634.681710 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -2542.231614 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -253.267809 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 2 | 2 | 4 1750 | 1 | 0 | 1 2000 | 4 | 0 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1956.22 K Uncertainty = 7009.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1956.2219564463999 7004.9824910660864 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 2 2 4 1750 1 0 1 2000 4 0 4 2200 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 118.448210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 7850.225430 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -7601.465599 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -7679.799602 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = -1245.531831 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 2475.578210 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 2 | 2 | 4 1750 | 3 | 1 | 4 2000 | 4 | 0 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1960.45 K Uncertainty = 6938.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1960.4534343490000 6937.7570956789668 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 2 2 4 1750 3 1 4 2000 4 0 4 2200 0 4 4 current fit 1 1960.4534343490000 6937.7570956789668 possibilities: current fit 1 1960.4534343490000 6940.1820753599386 possibilities: 500.00000000000000 2 0 2 1 1950.8013658353998 6966.4909299272167 1000.0000000000000 2 0 2 1 1951.4354320650000 6946.0794871059661 1000.0000000000000 2 0 2 1 1951.4354320650000 6943.8675798008244 1250.0000000000000 8 0 8 1 1944.2413369862240 5948.8589426051449 1250.0000000000000 7 1 8 1 1993.6354312559997 6856.3620667890400 1375.0000000000000 6 2 8 1 1967.0268291439997 6891.8030145495686 1375.0000000000000 7 1 8 1 1968.9904204654463 5896.5980577231212 1500.0000000000000 6 2 8 1 1952.1339968768002 6875.2398042756422 1500.0000000000000 5 3 8 1 1918.3804724999998 7359.4486472495282 1625.0000000000000 4 4 8 1 1912.8034949999999 7385.5378919706500 1625.0000000000000 6 2 8 1 2021.5722393640920 5763.8116663775072 1750.0000000000000 6 2 8 1 2006.4871897142000 6794.7956659805523 1750.0000000000000 6 2 8 1 2006.4871897142000 6787.0917577938199 2000.0000000000000 8 0 8 1 2324.2399059839995 6470.1575010663828 2000.0000000000000 4 4 8 1 1801.6372047628001 7211.4302408698723 2200.0000000000000 0 8 8 1 1835.0342530324001 6817.3218495911779 750.00000000000000 4 0 4 1 1953.4838928112003 6991.0170524247023 1125.0000000000000 4 0 4 1 1939.1941650902654 5985.7306723546535 1312.5000000000000 3 1 4 1 1968.8557286595997 6889.1365214698080 1437.5000000000000 3 1 4 1 1959.8006414874999 6873.8704205691283 1562.5000000000000 2 2 4 1 1915.8311099999999 7375.8606225553940 1687.5000000000000 2 2 4 1 1918.0715822179998 6973.3828713313333 1875.0000000000000 3 1 4 1 2059.0097421900000 6770.4462860165886 2100.0000000000000 2 2 4 1 2002.4210579135997 6924.5314808409703 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 1625.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -3730.227573 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1625, 1625, 8 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1400 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -4014.040212 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1500 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 8780.467760 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -9114.092703 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -402.249374 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1600 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -3372.983380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1700 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -2764.934900 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 23 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 3 | 1 | 4 1875 | 0 | 1 | 1 2000 | 4 | 0 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1866.26 K Uncertainty = 7450.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1866.2607679999999 7440.7310086709313 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 3 1 4 1875 0 1 1 2000 4 0 4 2200 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 4614.254370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -962.424459 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -4405.377220 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 24 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 3 | 1 | 4 1875 | 1 | 3 | 4 2000 | 4 | 0 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1841.70 K Uncertainty = 7502.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1841.7030264000002 7493.8617508095422 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 3 1 4 1875 1 3 4 2000 4 0 4 2200 0 4 4 current fit 1 1841.7030264000002 7493.8617508095422 possibilities: current fit 1 1841.7030264000002 7493.5944348528874 possibilities: 500.00000000000000 2 0 2 1 1839.9025955970001 7192.5582498624472 1000.0000000000000 2 0 2 1 1835.6552088414001 7193.3189197870770 1000.0000000000000 2 0 2 1 1835.6552088414001 7195.2977272068374 1250.0000000000000 8 0 8 1 1824.8645300224841 5988.1346461978019 1250.0000000000000 7 1 8 1 1835.3216978967998 7118.9809388879803 1375.0000000000000 6 2 8 1 1827.5977047024999 7141.3781699063784 1375.0000000000000 7 1 8 1 1836.2666570347174 6026.1984611642874 1500.0000000000000 6 2 8 1 1830.6995102839999 7130.2104137361403 1500.0000000000000 5 3 8 1 1795.7231319999999 7481.6071266167783 1625.0000000000000 8 8 16 1 1791.4402030000003 7469.5279799540849 1625.0000000000000 12 4 16 1 1923.4376805204711 5816.5350918368786 1750.0000000000000 6 2 8 1 1880.1874497480001 7035.6122746178316 1750.0000000000000 3 5 8 1 1729.6952355999999 7586.1389673417716 1875.0000000000000 2 6 8 1 1781.3586399291999 7347.0375597323364 1875.0000000000000 5 3 8 1 1975.9349574700002 6820.3009145625601 2000.0000000000000 8 0 8 1 2042.1151460999999 7223.8685985634020 2000.0000000000000 4 4 8 1 1744.5198363620002 6879.5900125814742 2200.0000000000000 0 8 8 1 1756.1280535691999 5851.3847544803366 750.00000000000000 4 0 4 1 1839.1808676480002 7012.6150562340163 1125.0000000000000 4 0 4 1 1828.0448528176801 5983.5891627471074 1312.5000000000000 3 1 4 1 1823.1178921599999 7154.9900474210299 1437.5000000000000 3 1 4 1 1820.4984519999998 7134.8938704466191 1562.5000000000000 2 2 4 1 1793.3437269999997 7481.1469908210938 1687.5000000000000 2 2 4 1 1815.5841680000001 7491.8738970241766 1812.5000000000000 2 2 4 1 1837.2999311999999 7481.8562161783475 1937.5000000000000 2 2 4 1 1836.2913552000000 7483.4192456091960 2100.0000000000000 2 2 4 1 1860.7720732000002 7474.0145835171970 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2200.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 8 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1400 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 2579.772067 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1500 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 2540.439250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1600 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 2638.297180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1700 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 3181.661580 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 42 folders Wrote phase_pred.csv Label counts: solid = 24 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 3 | 1 | 4 1875 | 1 | 3 | 4 2000 | 4 | 0 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1756.13 K Uncertainty = 5870.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1756.1280535691999 5859.4057885758257 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 3 1 4 1875 1 3 4 2000 4 0 4 2200 0 8 8 current fit 1 1756.1280535691999 5859.4057885758257 possibilities: current fit 1 1756.1280535691999 5853.0930516387716 possibilities: 500.00000000000000 2 0 2 1 1768.9835175168000 1724.5336484970583 1000.0000000000000 2 0 2 1 1767.8189700480002 780.71873965454768 1000.0000000000000 2 0 2 1 1767.8189700480002 772.99680285232364 1250.0000000000000 8 0 8 1 1870.4896714265292 242.37179946034024 1250.0000000000000 7 1 8 1 1752.7801208564001 6482.6202865870609 1375.0000000000000 6 2 8 1 1756.3043443275001 5817.1948189108562 1375.0000000000000 7 1 8 1 1888.5484939850962 263.47980052684045 1500.0000000000000 6 2 8 1 1760.9730443799999 2074.7449046068905 1500.0000000000000 5 3 8 1 1745.4531062277999 6718.5324987063323 1625.0000000000000 8 8 16 1 1742.8682760550000 6064.9290611240767 1625.0000000000000 12 4 16 1 1840.3343547908719 948.74569085936787 1750.0000000000000 6 2 8 1 1794.1424732430000 6270.9991236892347 1750.0000000000000 3 5 8 1 1759.3620622936355 212.31697309756959 1875.0000000000000 2 6 8 1 1839.9353481358989 282.29605859016146 1875.0000000000000 5 3 8 1 1865.8200108016001 7015.2772452393556 2000.0000000000000 8 0 8 1 1889.6549323960000 7153.2948896947373 2000.0000000000000 4 4 8 1 1751.2813306120486 133.45427827813717 2200.0000000000000 0 16 16 1 1726.2177582806214 94.623886430894515 750.00000000000000 4 0 4 1 1911.2002496448758 370.16020721589274 1125.0000000000000 4 0 4 1 1866.2848686491429 245.47859113697160 1312.5000000000000 3 1 4 1 1757.3445477385999 6126.6701196608019 1437.5000000000000 3 1 4 1 1749.1810215664000 5569.1397587691408 1562.5000000000000 2 2 4 1 1750.2679511680001 6368.2658810983694 1687.5000000000000 2 2 4 1 1760.4010849312001 5737.1797284672721 1812.5000000000000 2 2 4 1 1764.1870609841001 5687.6997118135796 1937.5000000000000 2 2 4 1 1780.0281761920000 5982.3219123399440 2100.0000000000000 2 2 4 1 1795.3646619642000 6487.5537166489003 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 2 MD duplicate(s) at 1000.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1000, 1000, 2 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -6460.987009 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 2 Current scale = 1.0100000000000002 Pressure = -3034.608584 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 43 folders Wrote phase_pred.csv Label counts: solid = 25 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 0 | 2 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 3 | 1 | 4 1875 | 1 | 3 | 4 2000 | 4 | 0 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1767.82 K Uncertainty = 772.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1767.8189700480002 766.85945153396494 500 1 0 1 1000 2 0 2 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 3 1 4 1875 1 3 4 2000 4 0 4 2200 0 8 8 current fit 1 1767.8189700480002 766.85945153396494 possibilities: current fit 1 1767.8189700480002 777.20291193863966 possibilities: 500.00000000000000 2 0 2 1 1767.4431510240001 613.37786605388237 1000.0000000000000 4 0 4 1 1893.1613884521898 317.32882643445532 1000.0000000000000 4 0 4 1 1892.7342671393712 317.01195131473600 1250.0000000000000 8 0 8 1 1858.7388950723910 214.77112163208488 1250.0000000000000 7 1 8 1 1742.4419136700001 5724.4915174849357 1375.0000000000000 6 2 8 1 1754.3560197840000 957.93652449623403 1375.0000000000000 7 1 8 1 1874.8773371413554 231.76806033345329 1500.0000000000000 6 2 8 1 1767.5130163750000 634.42688070749898 1500.0000000000000 5 3 8 1 1729.7173642008001 5783.5418089867007 1625.0000000000000 8 8 16 1 1737.4093306880000 662.87082128797510 1625.0000000000000 12 4 16 1 1842.2497239436384 570.23405232882828 1750.0000000000000 6 2 8 1 1800.2195699376000 5421.8072052599609 1750.0000000000000 3 5 8 1 1747.5491088622393 174.41892599228564 1875.0000000000000 2 6 8 1 1815.2683963012653 215.08889556383275 1875.0000000000000 5 3 8 1 1861.2979910255999 6757.8803950292468 2000.0000000000000 8 0 8 1 1875.7743322662000 7013.6429367690425 2000.0000000000000 4 4 8 1 1751.1811667738607 126.82368249331793 2200.0000000000000 0 16 16 1 1726.9471441080057 93.775504057721079 750.00000000000000 4 0 4 1 1883.5508655222613 298.18510925634467 1125.0000000000000 4 0 4 1 1855.3049354763718 220.89024733235232 1312.5000000000000 3 1 4 1 1753.4993005888005 1881.8994604993898 1437.5000000000000 3 1 4 1 1762.5778403879999 707.01038535319788 1562.5000000000000 2 2 4 1 1739.7077321680001 1184.9579407949454 1687.5000000000000 2 2 4 1 1758.0510582240004 592.04103125969345 1812.5000000000000 2 2 4 1 1769.9603066971999 578.78650977979510 1937.5000000000000 2 2 4 1 1783.0780851980001 851.38228336851375 2100.0000000000000 2 2 4 1 1803.1000324639999 5530.1786032786968 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 4516.495866 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 4875.076090 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 45 folders Wrote phase_pred.csv Label counts: solid = 27 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 3 | 1 | 4 1875 | 1 | 3 | 4 2000 | 4 | 0 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1892.57 K Uncertainty = 316.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1892.5998870527426 319.26070371844486 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 3 1 4 1875 1 3 4 2000 4 0 4 2200 0 8 8 current fit 1 1892.5998870527426 319.26070371844486 possibilities: current fit 1 1892.9828741020826 320.57055908913958 possibilities: 500.00000000000000 2 0 2 1 1888.4659733217759 307.32396743508747 1000.0000000000000 8 0 8 1 1844.9559323183448 201.72021439382939 1000.0000000000000 8 0 8 1 1844.8368706785682 200.59919963441033 1250.0000000000000 8 0 8 1 1846.4365008626244 187.83582998750182 1250.0000000000000 7 1 8 1 1751.8258077887999 633.34943429033046 1375.0000000000000 6 2 8 1 1908.3722408762180 362.05458341080339 1375.0000000000000 7 1 8 1 1858.7089030636539 194.33407873415157 1500.0000000000000 6 2 8 1 1893.8280600510723 307.31244187735535 1500.0000000000000 5 3 8 1 1913.6119723767254 435.57950856584665 1625.0000000000000 8 8 16 1 1844.4361768472149 273.04590264159515 1625.0000000000000 12 4 16 1 2002.1727687848081 353.62855642759570 1750.0000000000000 6 2 8 1 1995.5785993625345 476.88955746108462 1750.0000000000000 3 5 8 1 1739.7532652161592 144.61760611705947 1875.0000000000000 2 6 8 1 1798.8336394447870 169.55942363072020 1875.0000000000000 5 3 8 1 1850.0267589468001 5988.8704755018198 2000.0000000000000 8 0 8 1 1871.9411477089998 6590.2023551260563 2000.0000000000000 4 4 8 1 1749.6669112555576 117.64095286070850 2200.0000000000000 0 16 16 1 1728.9685550075346 91.739412875794187 750.00000000000000 4 0 4 1 1855.9066935978888 233.20394605488167 1125.0000000000000 4 0 4 1 1842.6040090861386 190.58003703917925 1312.5000000000000 3 1 4 1 1941.9649401172883 447.05091833301015 1437.5000000000000 3 1 4 1 1895.1393061445417 321.67387496834471 1562.5000000000000 2 2 4 1 1878.2916078535586 337.64610990949956 1687.5000000000000 2 2 4 1 1865.5252650340483 275.02735635471055 1812.5000000000000 2 2 4 1 1877.3465419436034 273.16367280891001 1937.5000000000000 2 2 4 1 1910.6500179461709 318.62005936832975 2100.0000000000000 2 2 4 1 1985.3315483650631 459.17967591551184 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2000.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2000, 2000, 8 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1400 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 2381.439060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1500 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 4194.744440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1600 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -1429.424720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1700 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 11552.832600 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -1822.986710 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 49 folders Wrote phase_pred.csv Label counts: solid = 29 liquid = 20 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 3 | 1 | 4 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1933.75 K Uncertainty = 356.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1935.4957121527984 361.34971202516130 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 3 1 4 1875 1 3 4 2000 6 2 8 2200 0 8 8 current fit 1 1935.4957121527984 361.34971202516130 possibilities: current fit 1 1933.9052653046238 357.83648780793334 possibilities: 500.00000000000000 2 0 2 1 1925.7725277383920 338.29958523039971 1000.0000000000000 8 0 8 1 1872.8334601790166 207.42577230005051 1000.0000000000000 8 0 8 1 1872.9143762963313 206.93881182873858 1250.0000000000000 8 0 8 1 1874.8826087884509 194.88717687259754 1250.0000000000000 7 1 8 1 1774.2010624904001 721.05613569729098 1375.0000000000000 6 2 8 1 1952.6492704662778 407.02186106420800 1375.0000000000000 7 1 8 1 1888.0296942345417 203.80906576670415 1500.0000000000000 6 2 8 1 1931.4762739531398 340.23350057349961 1500.0000000000000 5 3 8 1 1761.7824894647999 550.72373916851166 1625.0000000000000 8 8 16 1 1888.5351246173475 324.42432037793679 1625.0000000000000 12 4 16 1 2006.7931511876213 326.58259547039233 1750.0000000000000 6 2 8 1 1820.0609532816000 509.59139795582996 1750.0000000000000 3 5 8 1 1771.6444202832499 164.24523027331827 1875.0000000000000 2 6 8 1 1828.1940048718684 185.05924826273761 1875.0000000000000 5 3 8 1 1879.9347345144001 5832.4014642446191 2000.0000000000000 12 4 16 1 1914.7585339799998 6394.7323337638909 2000.0000000000000 6 10 16 1 1728.5324658948805 95.344607846808756 2200.0000000000000 0 16 16 1 1750.2928718560258 94.429445747428147 750.00000000000000 4 0 4 1 1889.2315027346463 249.66061321410490 1125.0000000000000 4 0 4 1 1871.7558963935601 199.30657676295013 1312.5000000000000 3 1 4 1 1778.1942537499999 501.75770375091520 1437.5000000000000 3 1 4 1 1937.8198983009938 363.15355622795647 1562.5000000000000 2 2 4 1 1932.4147384375269 407.52857214664482 1687.5000000000000 2 2 4 1 1904.5620620107145 314.66993342582140 1812.5000000000000 2 2 4 1 1912.7917903535306 306.24895032745530 1937.5000000000000 2 2 4 1 1941.3972656756225 343.56948908436732 2100.0000000000000 1 3 4 1 1842.9974448637795 181.36515875558641 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 1750.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1750, 1750, 8 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1400 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 1756.224800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1500 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -4383.205160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1600 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 2917.699442 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1700 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -3213.269550 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 53 folders Wrote phase_pred.csv Label counts: solid = 32 liquid = 21 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 6 | 2 | 8 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1820.06 K Uncertainty = 502.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1820.0609532816000 505.91617663589329 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 6 2 8 1875 1 3 4 2000 6 2 8 2200 0 8 8 current fit 1 1820.0609532816000 505.91617663589329 possibilities: current fit 1 1820.0609532816000 505.68149050537812 possibilities: 500.00000000000000 2 0 2 1 2012.4961624213699 466.41429415044070 1000.0000000000000 8 0 8 1 1918.2417824023944 239.74453470944320 1000.0000000000000 8 0 8 1 1917.3552060388499 237.98539400859718 1250.0000000000000 8 0 8 1 1914.5613042976975 219.86789851908387 1250.0000000000000 7 1 8 1 1810.1445446000000 1965.6023473399507 1375.0000000000000 6 2 8 1 1811.0710351844775 650.25025266252555 1375.0000000000000 7 1 8 1 1927.3013735920522 233.10810115121120 1500.0000000000000 6 2 8 1 2022.1848206759930 480.97320075829452 1500.0000000000000 5 3 8 1 1791.5105038974998 1277.6064370324048 1625.0000000000000 8 8 16 1 1785.6247541800001 513.01730706770445 1625.0000000000000 12 4 16 1 2046.0020270701509 374.16486137266293 1750.0000000000000 12 4 16 1 1859.9461791809797 1160.3535807567503 1750.0000000000000 6 10 16 1 1730.1004240792074 128.10218472547254 1875.0000000000000 2 6 8 1 1872.8322116219908 214.52263887899909 1875.0000000000000 5 3 8 1 1902.9474874210837 4974.6359405909034 2000.0000000000000 12 4 16 1 1936.3333209783998 6370.1370155775157 2000.0000000000000 6 10 16 1 1757.8623846055827 94.209378486688081 2200.0000000000000 0 16 16 1 1777.3340836691102 92.160320457143470 750.00000000000000 4 0 4 1 1940.3626386468234 295.05984231765387 1125.0000000000000 4 0 4 1 1912.8183704977739 224.20412469904232 1312.5000000000000 3 1 4 1 1805.7011259096000 944.84236064023128 1437.5000000000000 3 1 4 1 1812.9585043325442 526.58099288475262 1562.5000000000000 2 2 4 1 1796.3257322496002 701.08456188738887 1687.5000000000000 2 2 4 1 1987.4348667716672 437.69684617637671 1812.5000000000000 2 2 4 1 1985.3255622964753 405.21365076765545 1937.5000000000000 2 2 4 1 2015.0059652814566 450.23567197518611 2100.0000000000000 1 3 4 1 1882.2846223425656 200.07390675415513 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2100, 2100, 4 Adaptive temp step = 100 2100 Start running job (temp, id) 2100 1000 ... Using closest available scale or default: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 2535.389585 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2100 1100 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -3225.616080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2100 1200 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -70.018105 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2100 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -3672.970699 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 57 folders Wrote phase_pred.csv Label counts: solid = 33 liquid = 24 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 6 | 2 | 8 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2100 | 1 | 3 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1882.15 K Uncertainty = 199.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1881.3656736756989 199.22750967165024 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 6 2 8 1875 1 3 4 2000 6 2 8 2100 1 3 4 2200 0 8 8 current fit 1 1881.3656736756989 199.22750967165024 possibilities: current fit 1 1880.9803796555200 198.87432988489383 possibilities: 500.00000000000000 2 0 2 1 1880.4054759462092 197.57124133044491 1000.0000000000000 8 0 8 1 1864.4440393606487 156.93250705681018 1000.0000000000000 8 0 8 1 1863.2487374230457 156.05759469525677 1250.0000000000000 8 0 8 1 1865.7134924705697 145.46197261389631 1250.0000000000000 7 1 8 1 1913.5525852719500 290.27693759389842 1375.0000000000000 6 2 8 1 1887.9540615523586 221.78022354656505 1375.0000000000000 7 1 8 1 1873.7364124052203 147.03159814131709 1500.0000000000000 6 2 8 1 1884.4657918407679 197.14571278011260 1500.0000000000000 5 3 8 1 1882.2348027192259 255.36915509956515 1625.0000000000000 8 8 16 1 1851.8301965775879 198.07585712038264 1625.0000000000000 12 4 16 1 1937.1757700032394 172.33451249345063 1750.0000000000000 12 4 16 1 1950.4856741317963 245.68840204703787 1750.0000000000000 6 10 16 1 1718.9165450917885 111.73742799669841 1875.0000000000000 2 6 8 1 1829.6548909851074 143.67889622376018 1875.0000000000000 5 3 8 1 1875.7073036577801 595.64974583697074 2000.0000000000000 12 4 16 1 1910.3976409587999 5076.5896798820031 2000.0000000000000 6 10 16 1 1754.2545519154244 89.138152581126164 2100.0000000000000 2 6 8 1 1842.9705295657916 141.86181411181263 2100.0000000000000 3 5 8 1 1915.6094576050721 226.24692798447524 2200.0000000000000 0 16 16 1 1774.6885519381046 87.417662976601463 750.00000000000000 4 0 4 1 1869.5267355279070 172.87983305772360 1125.0000000000000 4 0 4 1 1863.8939536867242 149.85138801393686 1312.5000000000000 3 1 4 1 1897.5730102712723 248.03649978016747 1437.5000000000000 3 1 4 1 1882.2675182786456 203.94464256173598 1562.5000000000000 2 2 4 1 1870.2895838010245 218.41844563237484 1687.5000000000000 2 2 4 1 1867.6548351150136 190.87607333308040 1812.5000000000000 2 2 4 1 1873.5499486409360 182.81524402732794 1937.5000000000000 2 2 4 1 1888.7476163170634 193.72237523618367 2050.0000000000000 2 2 4 1 1907.3628180147898 214.94761350173781 2150.0000000000000 0 4 4 1 1801.0672023526547 107.80690548829162 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2100, 2100, 4 Adaptive temp step = 100 2100 2100, 2100, 4 Adaptive temp step = 100 2100 2200, 2200, 4 Adaptive temp step = 100 2200 2150, 2150, 4 Adaptive temp step = 100 2150 Start running job (temp, id) 2150 1000 ... Using closest available scale or default: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 3786.121280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2150 1100 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -3641.507970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2150 1200 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 2627.952370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2150 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -827.407637 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [8, 24, 72] solid atom IDs: 1:104 liquid atom IDs: 105:208 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/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 60 folders Wrote phase_pred.csv Label counts: solid = 34 liquid = 26 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 6 | 2 | 8 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2100 | 1 | 3 | 4 2150 | 1 | 2 | 3 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1868.96 K Uncertainty = 169.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1869.8748538979894 169.58234844748870 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 6 2 8 1875 1 3 4 2000 6 2 8 2100 1 3 4 2150 1 2 3 2200 0 8 8 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2100, 2100, 4 Adaptive temp step = 100 2100 2100, 2100, 4 Adaptive temp step = 100 2100 2150, 2150, 4 Adaptive temp step = 100 2150 Start running job (temp, id) 2150 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 5428.008995 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = -1083.776240 Converged! Now running full trajectory... Completed! ============================== 2150, 2150, 4 Adaptive temp step = 100 2150 2200, 2200, 4 Adaptive temp step = 100 2200 2100, 2100, 4 Adaptive temp step = 100 2100 2150, 2150, 4 Adaptive temp step = 100 2150 Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 61 folders Wrote phase_pred.csv Label counts: solid = 34 liquid = 27 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 6 | 2 | 8 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2100 | 1 | 3 | 4 2150 | 1 | 3 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1845.40 K Uncertainty = 142.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1845.2514845602814 141.92276524313783 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 6 2 8 1875 1 3 4 2000 6 2 8 2100 1 3 4 2150 1 3 4 2200 0 8 8 current fit 1 1845.2514845602814 141.92276524313783 possibilities: current fit 1 1846.1064792569882 142.86698899357756 possibilities: 500.00000000000000 2 0 2 1 1845.7319732758162 142.53730648210131 1000.0000000000000 8 0 8 1 1841.4100654080241 125.64380849159396 1000.0000000000000 8 0 8 1 1842.5188654873377 127.35096528251543 1250.0000000000000 8 0 8 1 1846.1210347703247 118.72717703760723 1250.0000000000000 7 1 8 1 1848.7948981644174 175.99508112536031 1375.0000000000000 6 2 8 1 1843.2868725234753 151.14792053902502 1375.0000000000000 7 1 8 1 1852.5042728813028 118.20840740967911 1500.0000000000000 6 2 8 1 1847.8946651879883 140.90888033821528 1500.0000000000000 5 3 8 1 1830.4221947611895 162.35531313075936 1625.0000000000000 8 8 16 1 1818.1324431401656 141.28536740821255 1625.0000000000000 12 4 16 1 1905.2615760253593 124.59744695663612 1750.0000000000000 12 4 16 1 1895.1981100989938 151.30128210726727 1750.0000000000000 6 10 16 1 1714.2532643639863 105.62189767087717 1875.0000000000000 2 6 8 1 1811.1007707914182 118.79647975717410 1875.0000000000000 5 3 8 1 1946.9160638903552 218.16564969402512 2000.0000000000000 12 4 16 1 2028.8150870552952 352.14154963683808 2000.0000000000000 6 10 16 1 1753.6415369636122 87.345254956436861 2100.0000000000000 2 6 8 1 1824.1609205515883 118.58437278880368 2100.0000000000000 4 4 8 1 1946.4260681535491 247.29746052345689 2150.0000000000000 2 6 8 1 1827.3515517359540 119.85111653361250 2150.0000000000000 1 7 8 1 1795.1440809351807 99.741958444264654 2200.0000000000000 0 16 16 1 1773.4904990267962 85.326347643282972 750.00000000000000 4 0 4 1 1842.1249571951503 134.13927758414727 1125.0000000000000 4 0 4 1 1842.2341069259157 121.75015910567734 1312.5000000000000 3 1 4 1 1845.9752754981771 161.87026561247276 1437.5000000000000 3 1 4 1 1845.0346097257993 144.78932212722140 1562.5000000000000 2 2 4 1 1829.4664440755535 150.69180334729649 1687.5000000000000 2 2 4 1 1834.5689294131782 137.99877286321291 1812.5000000000000 2 2 4 1 1842.7486288010530 135.17058821235261 1937.5000000000000 2 2 4 1 1853.8227683246027 140.52356745562679 2050.0000000000000 2 2 4 1 1864.2625096950662 148.38661137872174 2125.0000000000000 1 3 4 1 1826.2302469576002 119.05181897079352 2175.0000000000000 0 4 4 1 1795.5600488036216 99.603096284841399 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2175.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2100, 2100, 4 Adaptive temp step = 100 2100 2100, 2100, 4 Adaptive temp step = 100 2100 2150, 2150, 4 Adaptive temp step = 100 2150 2150, 2150, 4 Adaptive temp step = 100 2150 2200, 2200, 4 Adaptive temp step = 100 2200 2175, 2175, 4 Adaptive temp step = 100 2175 Start running job (temp, id) 2175 1000 ... Using closest available scale or default: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 2819.822760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2175 1100 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 3445.207341 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2175 1200 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 638.996846 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2175 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 6112.854050 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = 1587.717420 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 65 folders Wrote phase_pred.csv Label counts: solid = 35 liquid = 30 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 6 | 2 | 8 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2100 | 1 | 3 | 4 2150 | 1 | 3 | 4 2175 | 1 | 3 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1828.96 K Uncertainty = 120.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1828.6702724805782 120.54485849615419 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 6 2 8 1875 1 3 4 2000 6 2 8 2100 1 3 4 2150 1 3 4 2175 1 3 4 2200 0 8 8 current fit 1 1828.6702724805782 120.54485849615419 possibilities: current fit 1 1828.7311523782732 119.51667289917218 possibilities: 500.00000000000000 2 0 2 1 1828.6885519016994 119.29834826242768 1000.0000000000000 8 0 8 1 1828.9960203316002 111.34285201279994 1000.0000000000000 8 0 8 1 1828.1345368051871 111.04614752253974 1250.0000000000000 8 0 8 1 1834.9836755537808 105.42584197513675 1250.0000000000000 7 1 8 1 1822.1297640880641 138.97473388286261 1375.0000000000000 6 2 8 1 1824.3330904325016 125.51402996444016 1375.0000000000000 7 1 8 1 1841.2465915860921 104.48377747437806 1500.0000000000000 6 2 8 1 1830.4070180810934 118.03294277411389 1500.0000000000000 5 3 8 1 1807.9211991846325 130.55620001251955 1625.0000000000000 8 8 16 1 1801.3931172131429 118.50665987009644 1625.0000000000000 12 4 16 1 1889.1560922178676 103.68380324209615 1750.0000000000000 12 4 16 1 1872.0435029179391 119.67038809660943 1750.0000000000000 6 10 16 1 1711.4160819592666 101.56795145976817 1875.0000000000000 2 6 8 1 1802.5828262018019 107.32956142438307 1875.0000000000000 5 3 8 1 1902.2693944036043 148.05151541401543 2000.0000000000000 12 4 16 1 1940.4163359803140 189.64082438908449 2000.0000000000000 6 10 16 1 1753.4174147682520 85.727006296252625 2100.0000000000000 2 6 8 1 1815.5920080400456 107.40238912895211 2100.0000000000000 4 4 8 1 1894.4738410679647 163.74704702585655 2150.0000000000000 2 6 8 1 1817.5811005398939 108.27601486519882 2150.0000000000000 2 6 8 1 1817.3015066833755 107.70703014600299 2175.0000000000000 2 6 8 1 1818.5540052429362 108.97482190371223 2175.0000000000000 1 7 8 1 1792.3987766991133 94.383358888259352 2200.0000000000000 0 16 16 1 1773.7758374763248 84.123927823823720 750.00000000000000 4 0 4 1 1828.3954578384021 117.73675108305927 1125.0000000000000 4 0 4 1 1831.1200646129089 108.01163223074633 1312.5000000000000 3 1 4 1 1822.8836176933414 131.73109773181744 1437.5000000000000 3 1 4 1 1826.6460548172204 120.26870437956730 1562.5000000000000 2 2 4 1 1810.2642394570505 124.54727159561138 1687.5000000000000 2 2 4 1 1818.9697858300140 117.38827297031591 1812.5000000000000 2 2 4 1 1827.8392318974199 115.72674576180948 1937.5000000000000 2 2 4 1 1836.9750902170128 118.53031580129469 2050.0000000000000 2 2 4 1 1844.6218571930683 123.87164140028797 2125.0000000000000 1 3 4 1 1816.8781168116034 107.46508767555392 2162.5000000000000 1 3 4 1 1818.3412515884804 108.78409118718731 2187.5000000000000 0 4 4 1 1793.1014909759617 94.508656237067711 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2175.0000000000000 K next job: 4 MD duplicate(s) at 2175.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2175.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2100, 2100, 4 Adaptive temp step = 100 2100 2100, 2100, 4 Adaptive temp step = 100 2100 2150, 2150, 4 Adaptive temp step = 100 2150 2150, 2150, 4 Adaptive temp step = 100 2150 2175, 2175, 4 Adaptive temp step = 100 2175 2175, 2175, 4 Adaptive temp step = 100 2175 2200, 2200, 4 Adaptive temp step = 100 2200 2175, 2175, 8 Adaptive temp step = 100 2175 Start running job (temp, id) 2175 1400 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -5186.952440 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -57.617894 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2175 1500 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -1787.178084 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2175 1600 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -270.063300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2175 1700 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -4562.343823 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 69 folders Wrote phase_pred.csv Label counts: solid = 36 liquid = 33 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 6 | 2 | 8 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2100 | 1 | 3 | 4 2150 | 1 | 3 | 4 2175 | 2 | 6 | 8 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1818.67 K Uncertainty = 108.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1818.5779831063878 109.16899210689164 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 6 2 8 1875 1 3 4 2000 6 2 8 2100 1 3 4 2150 1 3 4 2175 2 6 8 2200 0 8 8 current fit 1 1818.5779831063878 109.16899210689164 possibilities: current fit 1 1819.0136499820710 108.77038235651609 possibilities: 500.00000000000000 2 0 2 1 1817.7057030088174 108.04921030827852 1000.0000000000000 8 0 8 1 1820.7605373266933 102.57460476718485 1000.0000000000000 8 0 8 1 1820.9707920511037 102.05522550666653 1250.0000000000000 8 0 8 1 1827.5089776720110 97.376760328837634 1250.0000000000000 7 1 8 1 1806.4417285147097 121.54765272204308 1375.0000000000000 6 2 8 1 1812.1343547450658 111.87335036383672 1375.0000000000000 7 1 8 1 1833.8581075723637 95.946095973048941 1500.0000000000000 6 2 8 1 1819.9584117541885 106.17393113287676 1500.0000000000000 5 3 8 1 1795.1499043674148 116.18839974716137 1625.0000000000000 8 8 16 1 1792.2657180640333 107.12444920678676 1625.0000000000000 12 4 16 1 1878.9783398459799 91.470382207322757 1750.0000000000000 12 4 16 1 1858.6834697827610 104.61826385372166 1750.0000000000000 6 10 16 1 1709.2528264665959 98.354280080085076 1875.0000000000000 2 6 8 1 1796.1056465613651 100.43672153406918 1875.0000000000000 5 3 8 1 1881.2390485727540 122.16243268513259 2000.0000000000000 12 4 16 1 1905.2476635572768 142.65934917233909 2000.0000000000000 6 10 16 1 1753.2614288706968 84.918191898096310 2100.0000000000000 2 6 8 1 1808.1537594146112 100.57841884417753 2100.0000000000000 4 4 8 1 1869.4384060032762 132.90606213695312 2150.0000000000000 2 6 8 1 1810.3679544070424 101.29725038859414 2150.0000000000000 2 6 8 1 1810.4254392387747 101.19250434881084 2175.0000000000000 4 12 16 1 1806.3499635922683 96.716314336101775 2175.0000000000000 2 14 16 1 1771.2656395436418 82.683166230475891 2200.0000000000000 0 16 16 1 1773.9327006960839 83.037630070352918 750.00000000000000 4 0 4 1 1819.4618992537899 106.85069952831577 1125.0000000000000 4 0 4 1 1823.3529977095923 99.656894213088691 1312.5000000000000 3 1 4 1 1808.9665217876911 115.91584868270553 1437.5000000000000 3 1 4 1 1815.9636071169325 107.93612817819758 1562.5000000000000 2 2 4 1 1798.9515994443971 110.85497920686041 1687.5000000000000 2 2 4 1 1808.3978663741743 105.82592544017774 1812.5000000000000 2 2 4 1 1818.4914382490851 104.66775647362488 1937.5000000000000 2 2 4 1 1826.2633090242532 107.02923532474986 2050.0000000000000 2 2 4 1 1833.1324042398255 110.85276873745576 2125.0000000000000 1 3 4 1 1809.8402556264937 100.76561283211170 2162.5000000000000 1 3 4 1 1811.2084164438809 101.59669223069071 2187.5000000000000 0 4 4 1 1789.4334272772699 91.713748588192374 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2175.0000000000000 K next job: 4 MD duplicate(s) at 2175.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2187.5000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2100, 2100, 4 Adaptive temp step = 100 2100 2100, 2100, 4 Adaptive temp step = 100 2100 2150, 2150, 4 Adaptive temp step = 100 2150 2150, 2150, 4 Adaptive temp step = 100 2150 2175, 2175, 4 Adaptive temp step = 100 2175 2175, 2175, 4 Adaptive temp step = 100 2175 2200, 2200, 4 Adaptive temp step = 100 2200 2187, 2187, 4 Adaptive temp step = 100 2187 Start running job (temp, id) 2187 1000 ... Using closest available scale or default: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 809.478040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2187 1100 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 2207.367570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2187 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 2808.782170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2187 1300 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -54.461820 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 73 folders Wrote phase_pred.csv Label counts: solid = 38 liquid = 35 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 6 | 2 | 8 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2100 | 1 | 3 | 4 2150 | 1 | 3 | 4 2175 | 2 | 6 | 8 2187 | 2 | 2 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1838.98 K Uncertainty = 117.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1839.6842201554280 116.78936599149290 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 6 2 8 1875 1 3 4 2000 6 2 8 2100 1 3 4 2150 1 3 4 2175 2 6 8 2187 2 2 4 2200 0 8 8 current fit 1 1839.6842201554280 116.78936599149290 possibilities: current fit 1 1839.3867032300327 116.57911197065275 possibilities: 500.00000000000000 2 0 2 1 1838.8095969224482 116.49078263467123 1000.0000000000000 8 0 8 1 1841.3969445432501 108.43844778328818 1000.0000000000000 8 0 8 1 1841.8865734327599 108.23908985136902 1250.0000000000000 8 0 8 1 1849.0103289854540 103.15836338693101 1250.0000000000000 7 1 8 1 1829.9996494400382 130.75989897278981 1375.0000000000000 6 2 8 1 1834.4565368470460 119.87013949554590 1375.0000000000000 7 1 8 1 1855.8308196250862 101.69750085369560 1500.0000000000000 6 2 8 1 1841.6067351176421 114.23056253780993 1500.0000000000000 5 3 8 1 1817.3883694190586 125.74826050064647 1625.0000000000000 8 8 16 1 1812.6598052167317 116.64664364379360 1625.0000000000000 12 4 16 1 1899.9054055298293 98.734536338869546 1750.0000000000000 12 4 16 1 1878.7352267873957 113.16200552609631 1750.0000000000000 6 10 16 1 1723.2211293765947 107.17158512418871 1875.0000000000000 2 6 8 1 1814.6692925847931 108.00278539653991 1875.0000000000000 5 3 8 1 1901.9536254953894 131.29010161165368 2000.0000000000000 12 4 16 1 1926.4915038049842 153.34268113440478 2000.0000000000000 6 10 16 1 1766.9906463401585 90.334069086195925 2100.0000000000000 2 6 8 1 1826.0678271827508 106.78646708585508 2100.0000000000000 4 4 8 1 1890.3884139861364 143.16355024235878 2150.0000000000000 2 6 8 1 1828.5576548014205 107.72629419721163 2150.0000000000000 2 6 8 1 1829.2567162729551 107.65592516125719 2175.0000000000000 4 12 16 1 1821.8912636617517 101.82461706337058 2175.0000000000000 6 10 16 1 1875.2077172486536 129.91570580742200 2187.0000000000000 4 4 8 1 1859.6868632083917 124.65234589831866 2187.0000000000000 2 6 8 1 1807.5836563650971 97.312168386148954 2200.0000000000000 0 16 16 1 1788.5575384987080 87.545685222691446 750.00000000000000 4 0 4 1 1839.2778226644648 114.50884034565857 1125.0000000000000 4 0 4 1 1845.1524160814986 105.83699716637521 1312.5000000000000 3 1 4 1 1832.2595679931285 124.46173932218704 1437.5000000000000 3 1 4 1 1837.6002402110018 116.19314268872698 1562.5000000000000 2 2 4 1 1820.9075878104529 120.93862242484879 1687.5000000000000 2 2 4 1 1828.6866833133995 114.15625721619404 1812.5000000000000 2 2 4 1 1837.4686431909724 113.17689817384715 1937.5000000000000 2 2 4 1 1846.4837611023479 115.12360431470276 2050.0000000000000 2 2 4 1 1852.0529674658280 118.83497729575795 2125.0000000000000 1 3 4 1 1827.6668602200511 107.47689077109843 2162.5000000000000 1 3 4 1 1828.6230851116031 107.69631307474255 2181.0000000000000 1 3 4 1 1830.5772024556511 108.01106538464303 2193.5000000000000 1 3 4 1 1830.7242592208777 108.12924784909724 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2175.0000000000000 K next job: 4 MD duplicate(s) at 2175.0000000000000 K next job: 4 MD duplicate(s) at 2187.0000000000000 K next job: 4 MD duplicate(s) at 2187.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2187.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2100, 2100, 4 Adaptive temp step = 100 2100 2100, 2100, 4 Adaptive temp step = 100 2100 2150, 2150, 4 Adaptive temp step = 100 2150 2150, 2150, 4 Adaptive temp step = 100 2150 2175, 2175, 4 Adaptive temp step = 100 2175 2175, 2175, 4 Adaptive temp step = 100 2175 2187, 2187, 4 Adaptive temp step = 100 2187 2187, 2187, 4 Adaptive temp step = 100 2187 2200, 2200, 4 Adaptive temp step = 100 2200 2187, 2187, 8 Adaptive temp step = 100 2187 Start running job (temp, id) 2187 1400 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 1267.003386 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2187 1500 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -6631.177830 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -1990.768141 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2187 1600 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 3345.656890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2187 1700 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 792.210020 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 77 folders Wrote phase_pred.csv Label counts: solid = 39 liquid = 38 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 6 | 2 | 8 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2100 | 1 | 3 | 4 2150 | 1 | 3 | 4 2175 | 2 | 6 | 8 2187 | 3 | 5 | 8 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1830.40 K Uncertainty = 108.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1830.0108356263459 107.57312563170898 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 6 2 8 1875 1 3 4 2000 6 2 8 2100 1 3 4 2150 1 3 4 2175 2 6 8 2187 3 5 8 2200 0 8 8 current fit 1 1830.0108356263459 107.57312563170898 possibilities: current fit 1 1830.1075232937726 108.20295131835313 possibilities: 500.00000000000000 2 0 2 1 1830.0580051999268 108.22777854524848 1000.0000000000000 8 0 8 1 1833.9140517390388 101.98591316361386 1000.0000000000000 8 0 8 1 1834.0368939717130 101.53509266786438 1250.0000000000000 8 0 8 1 1841.5602749059901 96.945341517281790 1250.0000000000000 7 1 8 1 1816.3469940399123 118.57454457227259 1375.0000000000000 6 2 8 1 1823.6744805105898 109.84176611000726 1375.0000000000000 7 1 8 1 1848.0308481607931 95.044566893400685 1500.0000000000000 6 2 8 1 1832.1375405263916 104.53448052369393 1500.0000000000000 5 3 8 1 1805.8100173852515 114.58094019619584 1625.0000000000000 8 8 16 1 1802.8362964947037 106.59044256559422 1625.0000000000000 12 4 16 1 1891.2042718862529 90.125047484671541 1750.0000000000000 12 4 16 1 1867.5714428227038 101.84583877786848 1750.0000000000000 6 10 16 1 1720.2499587214161 104.03916137738523 1875.0000000000000 2 6 8 1 1808.6523798976514 101.84473197626293 1875.0000000000000 5 3 8 1 1885.6727456422132 115.02675155427885 2000.0000000000000 12 4 16 1 1903.5992408537602 128.39072758934171 2000.0000000000000 6 10 16 1 1765.7082840567673 88.864356306004012 2100.0000000000000 2 6 8 1 1820.2070878596601 101.62398150397215 2100.0000000000000 4 4 8 1 1872.1996644917986 124.07980719400325 2150.0000000000000 2 6 8 1 1822.3332282119184 101.64577125040884 2150.0000000000000 2 6 8 1 1821.6665902819709 101.84914083741755 2175.0000000000000 4 12 16 1 1817.2685408041236 98.362777512087703 2175.0000000000000 5 11 16 1 1836.9887637801028 105.92158712237654 2187.0000000000000 6 10 16 1 1838.4194749726041 106.62966412512296 2187.0000000000000 3 13 16 1 1786.4434624600547 86.260774232180808 2200.0000000000000 0 16 16 1 1786.9000477590885 86.121745884458278 750.00000000000000 4 0 4 1 1831.0084884561259 105.66491602637090 1125.0000000000000 4 0 4 1 1837.0957655455156 98.880489222085984 1312.5000000000000 3 1 4 1 1819.8093036315306 113.74879474884595 1437.5000000000000 3 1 4 1 1827.9766531694620 107.19209842311396 1562.5000000000000 2 2 4 1 1810.6006229564475 110.39323118664581 1687.5000000000000 2 2 4 1 1820.3231123982957 106.11051007441121 1812.5000000000000 2 2 4 1 1829.2083078200042 104.58138695106331 1937.5000000000000 2 2 4 1 1836.2460204676715 106.70159293788079 2050.0000000000000 2 2 4 1 1841.4377887271735 108.59438155458653 2125.0000000000000 1 3 4 1 1820.4761118824174 101.96257355965142 2162.5000000000000 1 3 4 1 1822.5489541635147 101.85692386381695 2181.0000000000000 1 3 4 1 1822.4972502131286 101.38195633998680 2193.5000000000000 0 4 4 1 1804.2442167376805 94.007398557803725 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2175.0000000000000 K next job: 4 MD duplicate(s) at 2175.0000000000000 K next job: 4 MD duplicate(s) at 2187.0000000000000 K next job: 4 MD duplicate(s) at 2187.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2193.5000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2100, 2100, 4 Adaptive temp step = 100 2100 2100, 2100, 4 Adaptive temp step = 100 2100 2150, 2150, 4 Adaptive temp step = 100 2150 2150, 2150, 4 Adaptive temp step = 100 2150 2175, 2175, 4 Adaptive temp step = 100 2175 2175, 2175, 4 Adaptive temp step = 100 2175 2187, 2187, 4 Adaptive temp step = 100 2187 2187, 2187, 4 Adaptive temp step = 100 2187 2200, 2200, 4 Adaptive temp step = 100 2200 2193, 2193, 4 Adaptive temp step = 100 2193 Start running job (temp, id) 2193 1000 ... Using closest available scale or default: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 1007.513091 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2193 1100 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 1656.126840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2193 1200 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -1138.751660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2193 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 8400.082380 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = 2385.408480 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 81 folders Wrote phase_pred.csv Label counts: solid = 40 liquid = 41 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 6 | 2 | 8 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2100 | 1 | 3 | 4 2150 | 1 | 3 | 4 2175 | 2 | 6 | 8 2187 | 3 | 5 | 8 2193 | 1 | 3 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1823.05 K Uncertainty = 102.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1822.7066786195094 102.68950319102566 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 4 4 8 1750 6 2 8 1875 1 3 4 2000 6 2 8 2100 1 3 4 2150 1 3 4 2175 2 6 8 2187 3 5 8 2193 1 3 4 2200 0 8 8 current fit 1 1822.7066786195094 102.68950319102566 possibilities: current fit 1 1823.3352569116175 102.63908285077196 possibilities: 500.00000000000000 2 0 2 1 1823.8262939449903 102.09481717128283 1000.0000000000000 8 0 8 1 1828.1499707868693 96.720191994871840 1000.0000000000000 8 0 8 1 1827.9727310594135 96.612634504825976 1250.0000000000000 8 0 8 1 1836.2800998609064 92.004486602460275 1250.0000000000000 7 1 8 1 1807.4749615769542 110.17558659318200 1375.0000000000000 6 2 8 1 1816.2386674156805 102.91110758810717 1375.0000000000000 7 1 8 1 1842.2901203252450 90.259703435992066 1500.0000000000000 6 2 8 1 1825.0170061872357 99.013421888374012 1500.0000000000000 5 3 8 1 1797.8365048569849 107.88044629272569 1625.0000000000000 8 8 16 1 1795.7231024946475 101.07328013006858 1625.0000000000000 12 4 16 1 1884.9024472305698 84.132358600740844 1750.0000000000000 12 4 16 1 1859.8831630601262 95.271634941771069 1750.0000000000000 6 10 16 1 1718.5614073756417 101.67678416010246 1875.0000000000000 2 6 8 1 1803.7812222092873 97.543165581259572 1875.0000000000000 5 3 8 1 1874.4202706816029 104.50660084647322 2000.0000000000000 12 4 16 1 1888.9710611840812 114.02518170083670 2000.0000000000000 6 10 16 1 1765.0846452750054 88.127835720987321 2100.0000000000000 2 6 8 1 1815.3368657576084 97.184121567133133 2100.0000000000000 4 4 8 1 1859.1116283080269 113.50074882341087 2150.0000000000000 2 6 8 1 1817.0167003698077 97.919246233620484 2150.0000000000000 2 6 8 1 1816.9339628285354 98.471812792638076 2175.0000000000000 4 12 16 1 1813.3966520397939 94.845939898732482 2175.0000000000000 5 11 16 1 1830.8293058301456 100.99284645602533 2187.0000000000000 6 10 16 1 1831.6859798512819 101.41110241355149 2187.0000000000000 4 12 16 1 1798.1900540098623 89.569262030345826 2193.0000000000000 2 6 8 1 1818.7760478975606 98.377952316870960 2193.0000000000000 1 7 8 1 1801.0102106237161 91.500077822550992 2200.0000000000000 0 16 16 1 1786.4335443464095 85.389875495217410 750.00000000000000 4 0 4 1 1824.1594478981376 100.93578072783161 1125.0000000000000 4 0 4 1 1831.4531537256560 94.105804470483335 1312.5000000000000 3 1 4 1 1811.2824549881477 105.98215880499384 1437.5000000000000 3 1 4 1 1820.4115362232972 100.45464858454469 1562.5000000000000 2 2 4 1 1803.2359113578761 104.26017033915849 1687.5000000000000 2 2 4 1 1814.0616402318478 100.28607418079382 1812.5000000000000 2 2 4 1 1822.3570294621184 99.122265330432938 1937.5000000000000 2 2 4 1 1829.5610175152431 100.17494948265983 2050.0000000000000 2 2 4 1 1834.2719328260130 102.60084485669347 2125.0000000000000 1 3 4 1 1816.4077682722136 97.519934342603875 2162.5000000000000 1 3 4 1 1817.4091190331949 97.770510088165381 2181.0000000000000 1 3 4 1 1818.1440819604177 98.082041053879919 2190.0000000000000 1 3 4 1 1818.1833720757670 98.008146528399948 2196.5000000000000 0 4 4 1 1800.6639213303226 91.302661619427823 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2100.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2150.0000000000000 K next job: 4 MD duplicate(s) at 2175.0000000000000 K next job: 4 MD duplicate(s) at 2175.0000000000000 K next job: 4 MD duplicate(s) at 2187.0000000000000 K next job: 4 MD duplicate(s) at 2187.0000000000000 K next job: 4 MD duplicate(s) at 2193.0000000000000 K next job: 4 MD duplicate(s) at 2193.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2100, 2100, 4 Adaptive temp step = 100 2100 2100, 2100, 4 Adaptive temp step = 100 2100 2150, 2150, 4 Adaptive temp step = 100 2150 2150, 2150, 4 Adaptive temp step = 100 2150 2175, 2175, 4 Adaptive temp step = 100 2175 2175, 2175, 4 Adaptive temp step = 100 2175 2187, 2187, 4 Adaptive temp step = 100 2187 2187, 2187, 4 Adaptive temp step = 100 2187 2193, 2193, 4 Adaptive temp step = 100 2193 2193, 2193, 4 Adaptive temp step = 100 2193 2200, 2200, 4 Adaptive temp step = 100 2200 1375, 1375, 8 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1400 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 414.067830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1500 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -453.669023 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1600 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -4395.296880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1700 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -374.331108 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 85 folders Wrote phase_pred.csv Label counts: solid = 44 liquid = 41 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 7 | 1 | 8 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 6 | 2 | 8 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2100 | 1 | 3 | 4 2150 | 1 | 3 | 4 2175 | 2 | 6 | 8 2187 | 3 | 5 | 8 2193 | 1 | 3 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1842.70 K Uncertainty = 90.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1842.8268349697134 90.553035899666696 500 1 0 1 1000 4 0 4 1250 4 0 4 1375 7 1 8 1500 3 1 4 1625 4 4 8 1750 6 2 8 1875 1 3 4 2000 6 2 8 2100 1 3 4 2150 1 3 4 2175 2 6 8 2187 3 5 8 2193 1 3 4 2200 0 8 8 current fit 1 1842.8268349697134 90.553035899666696 possibilities: current fit 1 1842.3210211684061 90.148126444191917 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ --- 1000/1 -7.540109 0.129565 1007.197175 15.807292 -559.155628 -0.00000194 down 4.760e-07 1000/2 -7.522945 0.129099 1003.577270 15.746917 -2620.228963 -0.00000043 down 4.070e-07 1000/3 -7.540005 0.130185 1012.022199 15.683301 276.263251 -0.00000079 down 3.380e-07 1000/4 -7.542160 0.127734 992.968213 15.745724 -4693.792627 -0.00000045 down 1.080e-06 1250/1 -7.472747 0.162242 1261.219315 16.161969 -1541.105930 -0.00000183 down 4.810e-07 1250/2 -7.468022 0.161351 1254.298060 16.458191 -5240.518125 -0.00000062 down 6.100e-07 1250/3 -7.479536 0.160586 1248.351445 16.109086 -8281.730105 -0.00000031 down 1.010e-06 1250/4 -7.470991 0.161982 1259.204775 16.280993 4226.961781 -0.00000053 down 3.960e-07 1375/1 -7.385986 0.177165 1377.225695 16.680655 -44.192778 -0.00000216 down 3.360e-07 1375/2 -7.417506 0.179037 1391.780515 16.886632 -804.664737 0.00000074 up 7.140e-07 1375/3 -7.409633 0.177909 1383.016010 16.462497 -1099.158759 -0.00000625 down 1.900e-06 1375/4 -7.445562 0.178236 1385.557275 16.264162 -10876.139115 -0.00000297 down 3.530e-06 1375/5 -7.395888 0.176999 1375.936900 16.578340 -4427.053090 -0.00000195 down 1.100e-07 1375/6 -7.415749 0.176329 1370.727250 16.729540 -5419.282496 -0.00000217 down 1.130e-07 1375/7 -7.398868 0.176539 1372.365615 16.285265 -2989.487302 -0.00000295 down 1.450e-06 1375/8 -7.422292 0.179290 1393.750920 16.294438 -4054.354387 -0.00000168 down 1.920e-07 1500/1 -7.400105 0.195080 1516.495180 16.583025 -1637.142634 -0.00000339 down 3.320e-06 1500/2 -7.401138 0.192586 1497.106895 16.472562 -4885.358927 -0.00000217 down 1.100e-07 1500/3 -7.411602 0.197379 1534.368710 16.445451 479.810032 -0.00000817 down 2.440e-06 1500/4 -7.362057 0.192137 1493.619735 16.787297 -2155.136403 -0.00000533 down 2.300e-06 1625/1 -7.396065 0.208586 1621.483965 16.587853 -2919.851979 -0.00000080 down 1.470e-07 1625/2 -7.350871 0.207215 1610.828800 16.918556 -842.032913 -0.00000343 down 5.510e-06 1625/3 -7.371132 0.205878 1600.433300 17.211625 -1436.541334 -0.00000090 down 3.790e-06 1625/4 -7.313600 0.206996 1609.124590 17.471634 -4696.809148 -0.00000385 down 2.100e-06 1625/5 -7.381038 0.207863 1615.865815 16.867062 -1018.420416 -0.00000989 down 4.040e-06 1625/6 -7.323916 0.208041 1617.250100 16.783136 2862.084612 -0.00000106 down 1.030e-06 1625/7 -7.351066 0.213958 1663.247615 16.933241 451.138479 -0.00000833 down 5.150e-06 1625/8 -7.339336 0.208488 1620.726160 17.102460 -5572.393919 -0.00000259 down 4.800e-07 1750/1 -7.333293 0.224369 1744.179310 17.204891 1702.402266 -0.00000345 down 2.750e-06 1750/2 -7.350713 0.222989 1733.448545 17.259527 -1344.822218 -0.00000321 down 3.700e-06 1750/3 -7.305246 0.224098 1742.071665 17.401461 1125.153853 -0.00000091 down 2.420e-07 1750/4 -7.300548 0.226924 1764.041280 17.498934 -2976.901179 -0.00000020 down 7.010e-07 1750/5 -7.394409 0.226427 1760.179035 16.871436 590.540110 -0.00000486 down 2.170e-07 1750/6 -7.326104 0.226130 1757.872615 17.317159 -1116.090062 -0.00000488 down 4.410e-06 1750/7 -7.316666 0.227902 1771.641655 17.705928 -3841.845708 -0.00001330 down 1.260e-08 1750/8 -7.312168 0.223599 1738.196980 17.479019 -1299.665724 -0.00000585 down 1.780e-06 1875/1 -7.324608 0.238255 1852.128920 17.187292 -309.492106 0.00000007 up 3.330e-06 1875/2 -7.295049 0.239378 1860.858145 17.595117 2992.089255 -0.00000317 down 4.390e-07 1875/3 -7.321126 0.243141 1890.109445 17.141457 -5981.993112 -0.00000279 down 6.340e-06 1875/4 -7.283385 0.242288 1883.475275 17.419776 -165.073580 -0.00000042 down 7.600e-06 2000/1 -7.288068 0.257168 1999.148230 17.157013 -315.544446 -0.00000310 down 5.780e-07 2000/2 -7.258918 0.259237 2015.230160 17.765709 1876.234770 -0.00000700 down 1.110e-06 2000/3 -7.271702 0.260166 2022.456435 17.723486 3162.148145 -0.00001154 down 2.250e-06 2000/4 -7.281626 0.259236 2015.227670 17.384507 4433.080999 -0.00000316 down 2.520e-06 2000/5 -7.249036 0.257489 2001.648250 17.775152 2311.551524 -0.00000255 down 1.300e-05 2000/6 -7.257952 0.256665 1995.238955 17.703864 225.557052 -0.00000520 down 7.580e-06 2000/7 -7.237460 0.256192 1991.565565 17.816635 3335.838573 -0.00000689 down 1.700e-06 2000/8 -7.264394 0.258798 2011.820355 17.995998 1358.406273 -0.00000842 down 2.540e-06 2100/1 -7.224079 0.269045 2091.479415 17.943055 -1858.301257 -0.00000353 down 3.940e-06 2100/2 -7.257067 0.274820 2136.374215 17.779085 -6121.738995 -0.00000855 down 1.260e-05 2100/3 -7.239690 0.268602 2088.030645 17.907270 -2435.767568 -0.00000119 down 6.100e-06 2100/4 -7.280788 0.274986 2137.664325 17.585463 -3119.313285 -0.00000476 down 7.670e-07 2150/1 -7.226894 0.279806 2175.132765 17.812988 -1248.960631 -0.00000008 down 2.690e-05 2150/2 -7.229780 0.275600 2142.433060 18.025378 -1271.175809 -0.00000315 down 2.070e-06 2150/3 -7.229888 0.278261 2163.123750 18.054356 5347.561061 -0.00000615 down 2.770e-05 2150/4 -7.261225 0.277856 2159.975565 18.275927 2868.182910 -0.00000741 down 5.890e-06 2175/1 -7.237153 0.280641 2181.625400 18.045640 5604.912858 -0.00000731 down 5.240e-07 2175/2 -7.199149 0.280914 2183.747725 18.160779 -3481.034236 -0.00000376 down 5.050e-06 2175/3 -7.255711 0.278565 2165.484760 17.847864 -4693.361974 -0.00000441 down 7.140e-06 2175/4 -7.222585 0.279763 2174.799335 18.361959 -962.384603 -0.00000774 down 6.960e-06 2175/5 -7.240960 0.280449 2180.129885 18.041346 -200.896043 -0.00000213 down 7.140e-06 2175/6 -7.194038 0.274915 2137.111225 18.149773 1520.668700 0.00000155 up 1.280e-06 2175/7 -7.175289 0.282250 2194.129085 18.362767 4324.125656 -0.00000608 down 3.130e-06 2175/8 -7.212265 0.274971 2137.545460 18.401765 4321.848424 -0.00001070 down 1.600e-05 2187/1 -7.224136 0.280147 2177.781985 18.033857 2718.558958 -0.00000470 down 1.310e-05 2187/2 -7.228679 0.283383 2202.940465 18.241362 -1255.885156 -0.00000946 down 6.470e-06 2187/3 -7.178219 0.281128 2185.408085 18.349599 2139.728476 -0.00000335 down 4.280e-07 2187/4 -7.235633 0.280958 2184.085365 17.944517 -6477.655962 -0.00000611 down 2.270e-06 2187/5 -7.232908 0.279185 2170.306810 18.082923 1304.384810 -0.00000518 down 2.100e-05 2187/6 -7.238720 0.283681 2205.257055 17.888591 -218.506976 -0.00000776 down 1.760e-07 2187/7 -7.230318 0.281084 2185.062695 18.075770 -3702.211839 -0.00000207 down 7.440e-06 2187/8 -7.249148 0.277697 2158.737000 17.845272 -251.068740 -0.00000678 down 8.830e-06 2193/1 -7.245258 0.282730 2197.857900 17.957334 -5038.533454 -0.00000764 down 3.240e-06 2193/2 -7.300147 0.283683 2205.272640 17.576079 -1686.434399 -0.00000840 down 9.180e-06 2193/3 -7.223603 0.287419 2234.312740 18.223165 -1942.862971 -0.00000699 down 9.590e-08 2193/4 -7.222573 0.284165 2209.017080 18.544717 4486.632443 -0.00000139 down 1.310e-05 2200/1 -7.165562 0.283885 2206.842340 18.097982 4781.750326 0.00000273 up 6.920e-06 2200/2 -7.218080 0.282796 2198.377595 18.209169 -2408.298436 -0.00001326 down 5.010e-06 2200/3 -7.242302 0.285414 2218.727140 18.122034 856.383301 -0.00000709 down 4.070e-06 2200/4 -7.244209 0.285504 2219.422860 17.861822 311.475436 -0.00000863 down 7.640e-06 2200/5 -7.214947 0.284903 2214.753020 17.809903 2918.722927 -0.00000129 down 3.820e-06 2200/6 -7.223685 0.287984 2238.700875 17.998584 -3083.436669 -0.00000799 down 5.760e-06 2200/7 -7.182395 0.282118 2193.102560 18.430373 2791.878960 -0.00000148 down 3.700e-06 2200/8 -7.169315 0.285325 2218.030060 18.346613 4051.636913 -0.00000386 down 6.270e-06 500/1 -7.627184 0.063208 491.360272 15.521327 -558.926431 0.00000023 up 1.570e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/summary.out Collected 85 folders Wrote phase_pred.csv Label counts: solid = 44 liquid = 41 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1250 | 4 | 0 | 4 1375 | 7 | 1 | 8 1500 | 3 | 1 | 4 1625 | 4 | 4 | 8 1750 | 6 | 2 | 8 1875 | 1 | 3 | 4 2000 | 6 | 2 | 8 2100 | 1 | 3 | 4 2150 | 1 | 3 | 4 2175 | 2 | 6 | 8 2187 | 3 | 5 | 8 2193 | 1 | 3 | 4 2200 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1842.04 K Uncertainty = 90.24 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d3554834-605e-4e7e-97a3-c06d6176e582/Y4P12O36/Dir_lammps/cost_table.out Collected 197 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 85 Total log files (incl. subruns) = 197 Total wall time = 49:45:31 Total seconds = 179131 Total GPU hours = 49.76 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1842.0403001754757 STD_LMP = 90.2353299866649 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.34825986 PBE_energy_eV_per_atom = -7.34423014 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.36790877 PBE_energy_eV_per_atom = -7.36488720 DH_LMP_raw_PBE = -0.01964892 eV/atom DH_LMP_PBE = -0.01964892 eV/atom DH_PBE = -0.02065705 eV/atom Cp_solid_PBE = 2.45790299e-04 eV/atom/K Cp_liquid_PBE = 2.54272437e-04 eV/atom/K Cp_avg_PBE = 2.50031368e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = -0.02065705 eV/atom MT_PBE = 1936.55043704 K