======================================================================================================= 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: -4.8100473000000008 -5.4419509100000001 8.3312548900000003 -2.8860283000000000 -8.1629263099999996 -8.3312457100000010 9.6200944800000006 -5.4419509200000000 3.3324970600000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.053 12.015 11.544 94.592 85.007 94.797 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.7792648927317445E-002 -1.7922283197798851E-002 7.4676073405658142E-002 -4.6467423452098089E-002 -6.3364719474582568E-002 -4.2243127568423591E-002 6.2084483977036045E-002 -5.1737070633786242E-002 1.5521121422232591E-002 In SUPER-cell, number of atoms: 58 58 total: 116 POSCAR_STRCT atoms = 116 Accepted radius = 11 with 116 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps ['Zr', 'C'] elements: ['Zr', 'C'] counts: [58, 58] solid atom IDs: 1:116 liquid atom IDs: 117:232 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 = -6155.822370 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 21878.337000 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 7609.537080 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6155.823520 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 676.203434 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 21673.775900 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -35050.349800 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -7588.562730 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 21673.782900 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 6778.241340 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 28319.844600 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -24780.139500 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = 3343.592405 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 82439.299400 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = 40536.278490 New scale = 1.02875 ============================== Iteration 3 Current scale = 1.02875 Pressure = 2219.084940 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6617.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6613.4138854585772 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = 44238.536500 New scale = 1.03875 ============================== Iteration 2 Current scale = 1.03875 Pressure = 16741.529099 New scale = 1.04875 ============================== Iteration 3 Current scale = 1.04875 Pressure = -15070.494800 Step reduced to 0.005 New scale = 1.0437500000000002 ============================== Iteration 4 Current scale = 1.0437500000000002 Pressure = -1419.426661 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9746.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9725.9650796670139 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0437500000000002 ============================== Iteration 1 Current scale = 1.0437500000000002 Pressure = 21801.618900 New scale = 1.0537500000000002 ============================== Iteration 2 Current scale = 1.0537500000000002 Pressure = -6565.960565 Step reduced to 0.005 New scale = 1.0487500000000003 ============================== Iteration 3 Current scale = 1.0487500000000003 Pressure = 8520.844920 Step reduced to 0.0025 New scale = 1.0512500000000002 ============================== Iteration 4 Current scale = 1.0512500000000002 Pressure = 3140.526390 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14272.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14292.365124486056 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0437500000000002 ============================== Iteration 1 Current scale = 1.0437500000000002 Pressure = 16244.911970 New scale = 1.0537500000000002 ============================== Iteration 2 Current scale = 1.0537500000000002 Pressure = -16226.714106 Step reduced to 0.005 New scale = 1.0487500000000003 ============================== Iteration 3 Current scale = 1.0487500000000003 Pressure = -5409.090930 New scale = 1.0437500000000004 ============================== Iteration 4 Current scale = 1.0437500000000004 Pressure = 2309.957126 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13790.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13772.163264357660 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 16230.557640 New scale = 1.0537500000000004 ============================== Iteration 2 Current scale = 1.0537500000000004 Pressure = -13846.282460 Step reduced to 0.005 New scale = 1.0487500000000005 ============================== Iteration 3 Current scale = 1.0487500000000005 Pressure = 5043.333860 Step reduced to 0.0025 New scale = 1.0512500000000005 ============================== Iteration 4 Current scale = 1.0512500000000005 Pressure = -12848.479953 Step reduced to 0.00125 New scale = 1.0500000000000005 ============================== Iteration 5 Current scale = 1.0500000000000005 Pressure = -10361.864770 New scale = 1.0487500000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = -3694.170319 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = -5824.939740 Step reduced to 0.005 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = 10937.972240 Step reduced to 0.0025 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = 6911.993890 New scale = 1.0487500000000005 ============================== Iteration 4 Current scale = 1.0487500000000005 Pressure = -1044.362658 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = -2430.145500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = 11163.879830 New scale = 1.0612500000000002 ============================== Iteration 2 Current scale = 1.0612500000000002 Pressure = -11070.979490 Step reduced to 0.005 New scale = 1.0562500000000004 ============================== Iteration 3 Current scale = 1.0562500000000004 Pressure = -5539.029537 New scale = 1.0512500000000005 ============================== Iteration 4 Current scale = 1.0512500000000005 Pressure = 8601.903040 Step reduced to 0.0025 New scale = 1.0537500000000004 ============================== Iteration 5 Current scale = 1.0537500000000004 Pressure = 1796.858770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 2412.092010 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3218.64 K Uncertainty = 2987.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3218.6442367499994 2987.8703967030619 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0437500000000002 ============================== Iteration 1 Current scale = 1.0437500000000002 Pressure = -11959.839850 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = 11956.750235 Step reduced to 0.0025 New scale = 1.0412500000000002 ============================== Iteration 3 Current scale = 1.0412500000000002 Pressure = 2867.223430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 8475.523990 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = -26962.618298 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = -13745.647173 New scale = 1.0412500000000005 ============================== Iteration 4 Current scale = 1.0412500000000005 Pressure = 13046.547390 Step reduced to 0.0025 New scale = 1.0437500000000004 ============================== Iteration 5 Current scale = 1.0437500000000004 Pressure = 2193.744659 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = -767.971320 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3180.60 K Uncertainty = 13586.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3180.6016233000000 13622.598130810191 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 3 1 4 3600 0 4 4 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = 24093.244900 New scale = 1.03875 ============================== Iteration 2 Current scale = 1.03875 Pressure = -6068.566290 Step reduced to 0.005 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = 7737.715047 Step reduced to 0.0025 New scale = 1.0362500000000001 ============================== Iteration 4 Current scale = 1.0362500000000001 Pressure = 2513.064520 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3167.89 K Uncertainty = 13161.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3167.8871119724004 13163.082455438291 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 3 1 4 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = -1269.004550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = 3179.262190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = 116.284330 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3173.36 K Uncertainty = 9504.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3173.3615392417560 9498.2364407931800 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 3 1 4 3600 0 4 4 current fit 1 3173.3615392417560 9498.2364407931800 possibilities: current fit 1 3173.3615392417560 9474.1586657284806 possibilities: 500.00000000000000 2 0 2 1 3173.3615392417560 9462.0413786244408 1000.0000000000000 2 0 2 1 3180.1487706568560 9194.5048048018525 1000.0000000000000 2 0 2 1 3180.1487706568560 9209.7879676090852 1500.0000000000000 2 0 2 1 3183.6710321333003 8948.3791755813836 1500.0000000000000 2 0 2 1 3183.6710321333003 9011.1557291466343 2000.0000000000000 2 0 2 1 3176.1460360686524 8771.4027477047821 2000.0000000000000 2 0 2 1 3176.1460360686524 8758.4435475805894 2400.0000000000000 8 0 8 1 3182.9261182974105 1117.3811326666601 2400.0000000000000 7 1 8 1 3100.9462566848815 10811.065838794997 2800.0000000000000 6 2 8 1 3129.7763591171038 9567.1872996929069 2800.0000000000000 7 1 8 1 3214.6335824543680 1899.5349605933782 3200.0000000000000 6 2 8 1 3272.4241529208903 9697.2302941860235 3200.0000000000000 3 5 8 1 3067.1981940648179 189.24017746110474 3600.0000000000000 0 8 8 1 3143.5927484064000 160.93456783214933 750.00000000000000 4 0 4 1 3180.1487706568560 8986.2217764301022 1250.0000000000000 4 0 4 1 3183.6710321333003 8174.4683563793178 1750.0000000000000 4 0 4 1 3195.9097300481499 7045.1687194291580 2200.0000000000000 4 0 4 1 3184.7672968225802 1463.8128511761620 2600.0000000000000 3 1 4 1 3111.3251160591353 10220.832987562357 3000.0000000000000 3 1 4 1 3187.3486304614398 9206.5589025900808 3400.0000000000000 1 3 4 1 3269.5343124620504 376.06917675134156 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 8 MD duplicate(s) at 3600.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 8 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1400 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 7588.325000 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -21497.734400 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 3 Current scale = 1.0587500000000005 Pressure = -4071.978180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1500 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = -10040.416130 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 2 Current scale = 1.0537500000000006 Pressure = 307.438490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1600 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 1712.959740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1700 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = -3385.888970 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ac932463-264d-4316-9b7c-27436e5469a4/ZrC/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 3 | 1 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3143.21 K Uncertainty = 160.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3144.3026151825966 161.10810989547122 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 3 1 4 3600 0 8 8 current fit 1 3144.3026151825966 161.10810989547122 possibilities: current fit 1 3143.5639707297055 159.95258437645745 possibilities: 500.00000000000000 2 0 2 1 3144.4467778880085 160.04509809554099 1000.0000000000000 2 0 2 1 3143.9709991584973 160.71382998595121 1000.0000000000000 2 0 2 1 3143.9951264253350 160.11852201901789 1500.0000000000000 2 0 2 1 3144.0827885494928 159.28944647547112 1500.0000000000000 2 0 2 1 3145.2950376378335 159.95212283200254 2000.0000000000000 2 0 2 1 3144.0226330246892 158.28179444751206 2000.0000000000000 2 0 2 1 3144.6556409697805 158.01468583368555 2400.0000000000000 8 0 8 1 3156.1398306190781 143.33009692963432 2400.0000000000000 7 1 8 1 3104.5243642308301 279.74665207826115 2800.0000000000000 6 2 8 1 3124.3422221451224 158.77193574293017 2800.0000000000000 7 1 8 1 3191.8606726912390 126.41288396792420 3200.0000000000000 6 2 8 1 3233.2357697483658 153.18561863592046 3200.0000000000000 3 5 8 1 3025.5483924497785 129.44629079521974 3600.0000000000000 0 16 16 1 3095.9668347273923 123.54045255848200 750.00000000000000 4 0 4 1 3143.3901681928724 160.96785592464008 1250.0000000000000 4 0 4 1 3144.4283175406176 159.61370578095560 1750.0000000000000 4 0 4 1 3144.0835479794823 156.99354626333817 2200.0000000000000 4 0 4 1 3149.1537467091816 149.22676649857812 2600.0000000000000 3 1 4 1 3099.7978538288216 198.15024368515444 3000.0000000000000 3 1 4 1 3170.9919920591392 139.01683020782789 3400.0000000000000 1 3 4 1 3136.2100394175709 143.22546955159524 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 360.294400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 2367.771348 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 3476.742700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = -14975.319150 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = 14018.950193 Step reduced to 0.0025 New scale = 1.0412500000000005 ============================== Iteration 3 Current scale = 1.0412500000000005 Pressure = 1418.691123 Converged! Now running full trajectory...