======================================================================================================= 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 = 8 *** Generate a supercell from the current unitcell *** The supercell is: 5.0901454116044738 5.0901454116044738 -5.0901454116044729 5.0901454116044738 5.0901454116044738 5.0901454116044746 5.0901454116044738 -5.0901454116044738 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 8.816 8.816 7.199 90.000 90.000 70.529 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: 4.9114510447982880E-002 4.9114510447982866E-002 9.8229020895965746E-002 4.9114510447982880E-002 4.9114510447982866E-002 -9.8229020895965746E-002 -9.8229020895965746E-002 9.8229020895965746E-002 0.0000000000000000 In SUPER-cell, number of atoms: 16 32 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 8 to 9 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [16, 32] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 35800.835200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -10594.609599 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 11852.462396 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -251.193210 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 31802.409930 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -15725.596870 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 7397.645630 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -183.758073 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 = 24875.519541 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -13266.995690 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 7590.808120 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -4989.579291 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 25002.945300 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -11591.756280 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 9168.653689 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -8728.910409 Step reduced to 0.00125 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = -855.513560 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/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 = 6626.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.0546537830915 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: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 53925.499340 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = 14956.956430 New scale = 1.0487500000000003 ============================== Iteration 3 Current scale = 1.0487500000000003 Pressure = -11763.947520 Step reduced to 0.005 New scale = 1.0437500000000004 ============================== Iteration 4 Current scale = 1.0437500000000004 Pressure = 5322.699860 Step reduced to 0.0025 New scale = 1.0462500000000003 ============================== Iteration 5 Current scale = 1.0462500000000003 Pressure = 5649.820980 New scale = 1.0487500000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/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 = 9747.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.7695523291532 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: 1.0487500000000003 ============================== Iteration 1 Current scale = 1.0487500000000003 Pressure = 25973.523000 New scale = 1.0587500000000003 ============================== Iteration 2 Current scale = 1.0587500000000003 Pressure = 7020.938280 New scale = 1.0687500000000003 ============================== Iteration 3 Current scale = 1.0687500000000003 Pressure = 4020.740780 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/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 = 14280.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14260.813213261743 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: 1.0687500000000003 ============================== Iteration 1 Current scale = 1.0687500000000003 Pressure = -15727.114370 Step reduced to 0.005 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -19975.732638 New scale = 1.0587500000000005 ============================== Iteration 3 Current scale = 1.0587500000000005 Pressure = -7853.679940 New scale = 1.0537500000000006 ============================== Iteration 4 Current scale = 1.0537500000000006 Pressure = -7069.985750 New scale = 1.0487500000000007 ============================== Iteration 5 Current scale = 1.0487500000000007 Pressure = 9250.364190 Step reduced to 0.0025 New scale = 1.0512500000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14392.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14367.067338143595 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0487500000000003 ============================== Iteration 1 Current scale = 1.0487500000000003 Pressure = 5.163420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0487500000000003 ============================== Iteration 1 Current scale = 1.0487500000000003 Pressure = -23349.750870 Step reduced to 0.005 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = 402.584420 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 = 6089.960390 New scale = 1.0537500000000004 ============================== Iteration 2 Current scale = 1.0537500000000004 Pressure = -7009.035210 Step reduced to 0.005 New scale = 1.0487500000000005 ============================== Iteration 3 Current scale = 1.0487500000000005 Pressure = 16733.851150 Step reduced to 0.0025 New scale = 1.0512500000000005 ============================== Iteration 4 Current scale = 1.0512500000000005 Pressure = -13711.125223 Step reduced to 0.00125 New scale = 1.0500000000000005 ============================== Iteration 5 Current scale = 1.0500000000000005 Pressure = -1952.425930 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0512500000000007 ============================== Iteration 1 Current scale = 1.0512500000000007 Pressure = 7066.659170 New scale = 1.0612500000000007 ============================== Iteration 2 Current scale = 1.0612500000000007 Pressure = -9082.193480 Step reduced to 0.005 New scale = 1.0562500000000008 ============================== Iteration 3 Current scale = 1.0562500000000008 Pressure = 6825.583560 Step reduced to 0.0025 New scale = 1.0587500000000007 ============================== Iteration 4 Current scale = 1.0587500000000007 Pressure = -11364.375406 Step reduced to 0.00125 New scale = 1.0575000000000008 ============================== Iteration 5 Current scale = 1.0575000000000008 Pressure = -4949.333230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = 3855.783770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = -11559.839680 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -4919.973766 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.43 K Uncertainty = 307.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.8599771501877 306.78084607179306 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 30359.953700 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -717.585140 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.35 K Uncertainty = 184.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.4271545181841 183.43655482243173 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 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0387500000000003 ============================== Iteration 1 Current scale = 1.0387500000000003 Pressure = 6110.648560 New scale = 1.0487500000000003 ============================== Iteration 2 Current scale = 1.0487500000000003 Pressure = -15110.675270 Step reduced to 0.005 New scale = 1.0437500000000004 ============================== Iteration 3 Current scale = 1.0437500000000004 Pressure = -21453.631310 New scale = 1.0387500000000005 ============================== Iteration 4 Current scale = 1.0387500000000005 Pressure = -248.988670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -2007.748640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = 4918.000910 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 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.40 K Uncertainty = 114.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.8474596941865 116.16265099091315 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 0 4 4 3600 0 1 1 current fit 1 2879.8474596941865 116.16265099091315 possibilities: current fit 0 2879.8474596941865 116.16265099091315 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ --- 1000/1 -9.317715 0.128494 1004.537067 12.158064 -406.233278 0.00000061 up 1.100e-06 1500/1 -9.244917 0.190136 1486.440025 12.419003 2535.366989 0.00000064 up 6.550e-07 2000/1 -9.162258 0.257900 2016.204910 12.688972 -188.963885 0.00000092 up 3.130e-07 2400/1 -9.100471 0.310514 2427.527955 12.952387 -1246.190610 -0.00000429 down 4.770e-08 2400/2 -9.087627 0.306576 2396.738610 12.907961 391.253065 -0.00000167 down 1.090e-06 2400/3 -9.092865 0.300108 2346.175665 12.970338 1783.254409 -0.00000340 down 1.130e-07 2400/4 -9.094862 0.304812 2382.952020 12.972407 -188.544177 -0.00000853 down 2.000e-07 2800/1 -8.990320 0.358520 2802.825290 13.390983 -11890.337175 -0.00000778 down 1.120e-06 2800/2 -8.944408 0.359753 2812.466615 13.549784 -7678.469859 -0.00000155 down 2.030e-06 2800/3 -8.965982 0.357731 2796.660575 13.531224 -15845.321556 0.00000148 up 1.780e-06 2800/4 -8.943606 0.354748 2773.335555 13.347137 11240.241070 0.00000266 up 3.050e-06 3200/1 -8.837377 0.406372 3176.924555 13.900305 13047.144525 0.00000787 up 1.020e-05 3200/2 -8.786699 0.409174 3198.827015 14.807178 27676.349915 0.00000546 up 3.670e-05 3200/3 -8.786178 0.407198 3183.383130 14.977665 24378.620820 0.00000542 up 4.700e-05 3200/4 -8.806145 0.402709 3148.289530 14.067663 44582.107545 0.00000777 up 3.800e-05 3600/1 -8.696691 0.466010 3643.160245 15.655307 22303.212280 0.00000855 up 9.100e-05 500/1 -9.402118 0.065073 508.724442 11.983571 -2831.958631 -0.00000048 down 4.680e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.09 K Uncertainty = 115.14 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/cost_table.out Collected 71 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 71 Total wall time = 7:29:31 Total seconds = 26971 Total GPU hours = 7.49 ==================================== /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [16, 32] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/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 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2878.71 K Uncertainty = 114.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2878.9334847822793 114.57769389430206 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 0 4 4 3600 0 1 1 current fit 1 2878.9334847822793 114.57769389430206 possibilities: current fit 0 2878.9334847822793 114.57769389430206 possibilities: === 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 3000.0000000000000 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 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -17553.473540 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = 7233.364760 Step reduced to 0.0025 New scale = 1.050000000000001 ============================== Iteration 3 Current scale = 1.050000000000001 Pressure = -7326.812440 Step reduced to 0.00125 New scale = 1.048750000000001 ============================== Iteration 4 Current scale = 1.048750000000001 Pressure = -6994.257637 New scale = 1.047500000000001 ============================== Iteration 5 Current scale = 1.047500000000001 Pressure = 2957.784890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = -5228.635430 Step reduced to 0.005 New scale = 1.042500000000001 ============================== Iteration 2 Current scale = 1.042500000000001 Pressure = 22363.711410 Step reduced to 0.0025 New scale = 1.045000000000001 ============================== Iteration 3 Current scale = 1.045000000000001 Pressure = 2282.876610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = 11874.745710 New scale = 1.055000000000001 ============================== Iteration 2 Current scale = 1.055000000000001 Pressure = -34.783710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = -5559.708990 Step reduced to 0.005 New scale = 1.0500000000000012 ============================== Iteration 2 Current scale = 1.0500000000000012 Pressure = 12036.489860 Step reduced to 0.0025 New scale = 1.052500000000001 ============================== Iteration 3 Current scale = 1.052500000000001 Pressure = -5626.937300 Step reduced to 0.00125 New scale = 1.0512500000000011 ============================== Iteration 4 Current scale = 1.0512500000000011 Pressure = 9565.255350 Step reduced to 0.000625 New scale = 1.0518750000000012 ============================== Iteration 5 Current scale = 1.0518750000000012 Pressure = -5878.634890 Step reduced to 0.0003125 New scale = 1.0515625000000013 Now running full trajectory... Completed! ============================== 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -14243.609395 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 3154.313950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -14892.403759 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = 7742.887360 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 6067.175830 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -3088.415476 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 5370.969300 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -13577.829659 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -16163.981483 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = -9215.505867 New scale = 1.040000000000001 ============================== Iteration 5 Current scale = 1.040000000000001 Pressure = 1089.381630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = 7952.014404 New scale = 1.050000000000001 ============================== Iteration 2 Current scale = 1.050000000000001 Pressure = 840.126365 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 6 | 2 | 8 3000 | 1 | 3 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2894.94 K Uncertainty = 80.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2895.1900442779761 79.987749050311010 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 6 2 8 3000 1 3 4 3200 0 4 4 3600 0 1 1 current fit 1 2895.1900442779761 79.987749050311010 possibilities: current fit 1 2894.6407418628951 79.829099184824059 possibilities: 500.00000000000000 2 0 2 1 2895.1693738806075 80.664366729459346 1000.0000000000000 2 0 2 1 2894.8142759117627 80.221626522754249 1000.0000000000000 2 0 2 1 2895.3522984373367 80.762933390500052 1500.0000000000000 2 0 2 1 2894.9574529581291 79.972407468251276 1500.0000000000000 2 0 2 1 2894.9591942910797 79.809029594035508 2000.0000000000000 2 0 2 1 2894.3911645332282 79.521988959235841 2000.0000000000000 2 0 2 1 2895.4058484217485 79.698807266708172 2400.0000000000000 8 0 8 1 2896.8283413393942 72.695786151388333 2400.0000000000000 7 1 8 1 2911.6140811234504 214.82942448878379 2800.0000000000000 12 4 16 1 2907.0431890673362 69.606717867261253 2800.0000000000000 10 6 16 1 2860.1883359480830 77.508773576955051 3000.0000000000000 2 6 8 1 2887.1799526358236 68.627916343902086 3000.0000000000000 3 5 8 1 2923.5681760034327 85.446094506646929 3200.0000000000000 0 8 8 1 2880.3221986782642 61.360284662672399 3200.0000000000000 1 7 8 1 2912.4687239832460 92.240251409353903 3600.0000000000000 0 2 2 1 2892.3857708921341 75.550231116460850 750.00000000000000 4 0 4 1 2895.0039261024908 80.299019041803589 1250.0000000000000 4 0 4 1 2895.4951511869585 80.115728800476305 1750.0000000000000 4 0 4 1 2894.9066386671470 79.396224655453508 2200.0000000000000 4 0 4 1 2895.5785099778791 75.614423332923195 2600.0000000000000 3 1 4 1 2887.1026876508317 108.79475362825497 2900.0000000000000 2 2 4 1 2897.2801477012135 71.481161414243644 3100.0000000000000 0 4 4 1 2873.4388442507011 58.665003244091174 3400.0000000000000 0 4 4 1 2886.4864550231914 66.898847423615294 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3200, 3200, 4 Adaptive temp step = 100 3200 3100, 3100, 4 Adaptive temp step = 100 3100 Start running job (temp, id) 3100 1000 ... Using closest available scale or default: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -2024.265630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1100 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = 5481.982570 New scale = 1.0625000000000009 ============================== Iteration 2 Current scale = 1.0625000000000009 Pressure = -1880.346340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1200 ... Using scale from current temperature folder: 1.0625000000000009 ============================== Iteration 1 Current scale = 1.0625000000000009 Pressure = -10157.662560 Step reduced to 0.005 New scale = 1.057500000000001 ============================== Iteration 2 Current scale = 1.057500000000001 Pressure = -3782.437730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1300 ... Using scale from current temperature folder: 1.057500000000001 ============================== Iteration 1 Current scale = 1.057500000000001 Pressure = -16404.268100 Step reduced to 0.005 New scale = 1.052500000000001 ============================== Iteration 2 Current scale = 1.052500000000001 Pressure = 12876.436280 Step reduced to 0.0025 New scale = 1.055000000000001 ============================== Iteration 3 Current scale = 1.055000000000001 Pressure = 11072.015040 New scale = 1.057500000000001 ============================== Iteration 4 Current scale = 1.057500000000001 Pressure = -14404.491370 Step reduced to 0.00125 New scale = 1.056250000000001 ============================== Iteration 5 Current scale = 1.056250000000001 Pressure = -5424.033840 New scale = 1.055000000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 6 | 2 | 8 3000 | 1 | 3 | 4 3100 | 0 | 4 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.49 K Uncertainty = 58.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.6970502838462 58.392263980838273 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 6 2 8 3000 1 3 4 3100 0 4 4 3200 0 4 4 3600 0 1 1 current fit 1 2873.6970502838462 58.392263980838273 possibilities: current fit 1 2873.8253673676813 58.471826431432724 possibilities: 500.00000000000000 2 0 2 1 2873.6937507825924 58.675299339170600 1000.0000000000000 2 0 2 1 2873.3979663098144 58.334433321475807 1000.0000000000000 2 0 2 1 2873.3815207270973 58.569210003339400 1500.0000000000000 2 0 2 1 2873.8725894140284 58.120353251619335 1500.0000000000000 2 0 2 1 2873.5867931308894 58.255425775775940 2000.0000000000000 2 0 2 1 2873.2626022889872 58.525024262695794 2000.0000000000000 2 0 2 1 2873.3578445893013 58.482561629795647 2400.0000000000000 8 0 8 1 2876.3651697496748 55.111330321523113 2400.0000000000000 7 1 8 1 2819.1715327155571 99.189671041473304 2800.0000000000000 12 4 16 1 2881.9059484076852 45.831126870241569 2800.0000000000000 10 6 16 1 2841.1984109735827 52.699668932791582 3000.0000000000000 2 6 8 1 2876.0885810275786 56.780279677568693 3000.0000000000000 3 5 8 1 2898.6162272181068 62.344605762002971 3100.0000000000000 0 8 8 1 2866.1695735618569 51.629793549785745 3100.0000000000000 1 7 8 1 2883.4235803434299 65.735045981497734 3200.0000000000000 0 8 8 1 2870.5445872905480 53.514849028887248 3200.0000000000000 0 8 8 1 2869.9780533410026 53.728795214106214 3600.0000000000000 0 2 2 1 2873.5181117549146 57.965360625132412 750.00000000000000 4 0 4 1 2873.5694742896671 58.267780612677093 1250.0000000000000 4 0 4 1 2873.3624223264678 58.412354897836309 1750.0000000000000 4 0 4 1 2873.7616284292299 58.736452982020502 2200.0000000000000 4 0 4 1 2874.4295867950814 57.231462507812452 2600.0000000000000 3 1 4 1 2846.6908908325831 70.062446499433975 2900.0000000000000 2 2 4 1 2879.8492207289883 52.044597700193258 3050.0000000000000 0 4 4 1 2862.7776997482306 50.353118282478405 3150.0000000000000 0 4 4 1 2868.7629392068784 52.695264112326250 3400.0000000000000 0 4 4 1 2872.6509869267011 55.986783989207012 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3100, 3100, 4 Adaptive temp step = 100 3100 3050, 3050, 4 Adaptive temp step = 100 3050 Start running job (temp, id) 3050 1000 ... Using closest available scale or default: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = -20453.519183 Step reduced to 0.005 New scale = 1.0500000000000012 ============================== Iteration 2 Current scale = 1.0500000000000012 Pressure = -941.030284 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3050 1100 ... Using scale from current temperature folder: 1.0500000000000012 ============================== Iteration 1 Current scale = 1.0500000000000012 Pressure = 9837.164190 New scale = 1.0600000000000012 ============================== Iteration 2 Current scale = 1.0600000000000012 Pressure = -6989.893340 Step reduced to 0.005 New scale = 1.0550000000000013 ============================== Iteration 3 Current scale = 1.0550000000000013 Pressure = -15023.117370 New scale = 1.0500000000000014 ============================== Iteration 4 Current scale = 1.0500000000000014 Pressure = 2972.555767 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3050 1200 ... Using scale from current temperature folder: 1.0500000000000014 ============================== Iteration 1 Current scale = 1.0500000000000014 Pressure = 9183.485320 New scale = 1.0600000000000014 ============================== Iteration 2 Current scale = 1.0600000000000014 Pressure = -22078.428300 Step reduced to 0.005 New scale = 1.0550000000000015 ============================== Iteration 3 Current scale = 1.0550000000000015 Pressure = 14002.817080 Step reduced to 0.0025 New scale = 1.0575000000000014 ============================== Iteration 4 Current scale = 1.0575000000000014 Pressure = -13077.416730 Step reduced to 0.00125 New scale = 1.0562500000000015 ============================== Iteration 5 Current scale = 1.0562500000000015 Pressure = 8459.861970 Step reduced to 0.000625 New scale = 1.0568750000000016 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3050 1300 ... Using scale from current temperature folder: 1.0568750000000016 ============================== Iteration 1 Current scale = 1.0568750000000016 Pressure = -19586.949370 Step reduced to 0.005 New scale = 1.0518750000000017 ============================== Iteration 2 Current scale = 1.0518750000000017 Pressure = -9673.302140 New scale = 1.0468750000000018 ============================== Iteration 3 Current scale = 1.0468750000000018 Pressure = 16387.499660 Step reduced to 0.0025 New scale = 1.0493750000000017 ============================== Iteration 4 Current scale = 1.0493750000000017 Pressure = -4816.556480 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 33 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 6 | 2 | 8 3000 | 1 | 3 | 4 3050 | 2 | 2 | 4 3100 | 0 | 4 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2902.46 K Uncertainty = 69.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2902.7808255243949 69.597582622377686 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 6 2 8 3000 1 3 4 3050 2 2 4 3100 0 4 4 3200 0 4 4 3600 0 1 1 current fit 1 2902.7808255243949 69.597582622377686 possibilities: current fit 1 2902.4661770299881 69.710107315231710 possibilities: 500.00000000000000 2 0 2 1 2902.2579921264605 69.662076795464870 1000.0000000000000 2 0 2 1 2902.5125109663200 69.650930969032700 1000.0000000000000 2 0 2 1 2902.8953200360061 69.850550424785780 1500.0000000000000 2 0 2 1 2902.6302530204030 69.683395111716749 1500.0000000000000 2 0 2 1 2903.3789765924071 69.295534342548194 2000.0000000000000 2 0 2 1 2902.9433797863226 69.197875598598131 2000.0000000000000 2 0 2 1 2902.9853321512633 69.244015734735328 2400.0000000000000 8 0 8 1 2908.4838296299245 62.772932326697095 2400.0000000000000 7 1 8 1 2851.5962210953785 106.72840501066800 2800.0000000000000 12 4 16 1 2912.6930316347093 54.857285711482298 2800.0000000000000 10 6 16 1 2863.3480622512275 68.303078941452810 3000.0000000000000 2 6 8 1 2895.1268767008628 65.535538966643699 3000.0000000000000 5 3 8 1 2970.4721404651664 73.937232107710940 3050.0000000000000 4 4 8 1 2921.7011040001457 73.076651109785658 3050.0000000000000 2 6 8 1 2884.3007817027933 61.977519049716747 3100.0000000000000 0 8 8 1 2891.0171871421171 61.205062040831805 3100.0000000000000 2 6 8 1 2923.5412233681113 79.654721839751801 3200.0000000000000 0 8 8 1 2897.5947785419958 62.417005930569829 3200.0000000000000 0 8 8 1 2897.2113252258905 62.043155588900731 3600.0000000000000 0 2 2 1 2902.5880558862264 68.241760294698324 750.00000000000000 4 0 4 1 2902.4256852707626 69.652266477908668 1250.0000000000000 4 0 4 1 2902.8153866723601 69.602098396708072 1750.0000000000000 4 0 4 1 2903.1905695433761 69.146471976896052 2200.0000000000000 4 0 4 1 2905.0773827806447 66.259983148379419 2600.0000000000000 3 1 4 1 2877.1486075106336 78.643202601844990 2900.0000000000000 2 2 4 1 2901.2830402966247 63.829833244377973 3025.0000000000000 1 3 4 1 2899.0596922852428 65.945591325956215 3075.0000000000000 1 3 4 1 2903.5814103098505 69.076506558487978 3150.0000000000000 0 4 4 1 2895.0684278789063 61.496123362139222 3400.0000000000000 0 4 4 1 2901.4472722339760 64.572602129364853 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 8 MD duplicate(s) at 3100.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3050, 3050, 4 Adaptive temp step = 100 3050 3050, 3050, 4 Adaptive temp step = 100 3050 3100, 3100, 4 Adaptive temp step = 100 3100 3100, 3100, 8 Adaptive temp step = 100 3100 Start running job (temp, id) 3100 1400 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = -2475.638690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1500 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = 6220.874000 New scale = 1.065000000000001 ============================== Iteration 2 Current scale = 1.065000000000001 Pressure = -22144.503990 Step reduced to 0.005 New scale = 1.0600000000000012 ============================== Iteration 3 Current scale = 1.0600000000000012 Pressure = -27262.075900 New scale = 1.0550000000000013 ============================== Iteration 4 Current scale = 1.0550000000000013 Pressure = -2981.662790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1600 ... Using scale from current temperature folder: 1.0550000000000013 ============================== Iteration 1 Current scale = 1.0550000000000013 Pressure = -15248.283556 Step reduced to 0.005 New scale = 1.0500000000000014 ============================== Iteration 2 Current scale = 1.0500000000000014 Pressure = -1275.014570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1700 ... Using scale from current temperature folder: 1.0500000000000014 ============================== Iteration 1 Current scale = 1.0500000000000014 Pressure = 19500.368490 New scale = 1.0600000000000014 ============================== Iteration 2 Current scale = 1.0600000000000014 Pressure = -13230.180420 Step reduced to 0.005 New scale = 1.0550000000000015 ============================== Iteration 3 Current scale = 1.0550000000000015 Pressure = -10794.359070 New scale = 1.0500000000000016 ============================== Iteration 4 Current scale = 1.0500000000000016 Pressure = -1936.960813 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 37 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 19 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 6 | 2 | 8 3000 | 1 | 3 | 4 3050 | 2 | 2 | 4 3100 | 1 | 7 | 8 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2904.78 K Uncertainty = 70.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2904.6092788720180 70.278673295599134 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 6 2 8 3000 1 3 4 3050 2 2 4 3100 1 7 8 3200 0 4 4 3600 0 1 1 current fit 1 2904.6092788720180 70.278673295599134 possibilities: current fit 1 2905.0547509250032 70.053965200876220 possibilities: 500.00000000000000 2 0 2 1 2904.7228197614818 69.949006309589834 1000.0000000000000 2 0 2 1 2904.7907843023036 70.069759844936499 1000.0000000000000 2 0 2 1 2905.1502493746912 70.114924179064047 1500.0000000000000 2 0 2 1 2904.8241503839104 70.029627349594008 1500.0000000000000 2 0 2 1 2904.6396396821660 70.470412368367022 2000.0000000000000 2 0 2 1 2905.0138019991414 69.370420723508317 2000.0000000000000 2 0 2 1 2905.4917288960910 69.096538511464544 2400.0000000000000 8 0 8 1 2911.6371480800999 62.322124735920937 2400.0000000000000 7 1 8 1 2846.3008304669734 99.797798140504810 2800.0000000000000 12 4 16 1 2916.0643812902813 53.538094992734543 2800.0000000000000 10 6 16 1 2864.2925573949456 69.704673231317571 3000.0000000000000 2 6 8 1 2896.7589058063404 66.943223327245278 3000.0000000000000 5 3 8 1 2964.5346224658692 66.456452072075336 3050.0000000000000 4 4 8 1 2921.3748824471359 71.329969913200244 3050.0000000000000 2 6 8 1 2887.9971962533700 64.568433850253030 3100.0000000000000 2 14 16 1 2897.1906431949019 65.431454812236922 3100.0000000000000 4 12 16 1 2919.3071072507282 75.480672859446386 3200.0000000000000 0 8 8 1 2901.5492486118360 63.474321453720670 3200.0000000000000 0 8 8 1 2901.6961174648495 63.690832687650833 3600.0000000000000 0 2 2 1 2905.1672569603597 69.043789979429192 750.00000000000000 4 0 4 1 2905.0733987431813 70.088384945888095 1250.0000000000000 4 0 4 1 2904.9631766248185 70.300283461959410 1750.0000000000000 4 0 4 1 2905.2835692755611 69.758179830209244 2200.0000000000000 4 0 4 1 2907.7805175879462 65.858199453765295 2600.0000000000000 3 1 4 1 2878.3983594907522 75.756900614742506 2900.0000000000000 2 2 4 1 2902.8412223129735 64.240652140503755 3025.0000000000000 1 3 4 1 2900.6201437969630 67.186005021349146 3075.0000000000000 1 3 4 1 2905.1285387998332 68.985197938817223 3150.0000000000000 0 4 4 1 2898.9231897901100 63.926461533010375 3400.0000000000000 0 4 4 1 2905.8365301051736 64.644546836239954 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 16 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3050, 3050, 4 Adaptive temp step = 100 3050 3050, 3050, 4 Adaptive temp step = 100 3050 3100, 3100, 4 Adaptive temp step = 100 3100 3100, 3100, 4 Adaptive temp step = 100 3100 3200, 3200, 4 Adaptive temp step = 100 3200 2800, 2800, 16 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1800 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = -1421.235597 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1900 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = -16566.246160 Step reduced to 0.005 New scale = 1.045000000000001 ============================== Iteration 2 Current scale = 1.045000000000001 Pressure = 3216.363880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2000 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = 6080.012670 New scale = 1.055000000000001 ============================== Iteration 2 Current scale = 1.055000000000001 Pressure = -26362.640610 Step reduced to 0.005 New scale = 1.0500000000000012 ============================== Iteration 3 Current scale = 1.0500000000000012 Pressure = -15232.976910 New scale = 1.0450000000000013 ============================== Iteration 4 Current scale = 1.0450000000000013 Pressure = -4087.408100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2100 ... Using scale from current temperature folder: 1.0450000000000013 ============================== Iteration 1 Current scale = 1.0450000000000013 Pressure = 9100.015146 New scale = 1.0550000000000013 ============================== Iteration 2 Current scale = 1.0550000000000013 Pressure = -20961.207780 Step reduced to 0.005 New scale = 1.0500000000000014 ============================== Iteration 3 Current scale = 1.0500000000000014 Pressure = -3713.999971 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2200 ... Using scale from current temperature folder: 1.0500000000000014 ============================== Iteration 1 Current scale = 1.0500000000000014 Pressure = -8756.989580 Step reduced to 0.005 New scale = 1.0450000000000015 ============================== Iteration 2 Current scale = 1.0450000000000015 Pressure = 4551.721975 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2300 ... Using scale from current temperature folder: 1.0450000000000015 ============================== Iteration 1 Current scale = 1.0450000000000015 Pressure = -6141.364720 Step reduced to 0.005 New scale = 1.0400000000000016 ============================== Iteration 2 Current scale = 1.0400000000000016 Pressure = 10983.950830 Step reduced to 0.0025 New scale = 1.0425000000000015 ============================== Iteration 3 Current scale = 1.0425000000000015 Pressure = 13020.748080 New scale = 1.0450000000000015 ============================== Iteration 4 Current scale = 1.0450000000000015 Pressure = 13907.784948 New scale = 1.0475000000000014 ============================== Iteration 5 Current scale = 1.0475000000000014 Pressure = -16794.011798 Step reduced to 0.00125 New scale = 1.0462500000000015 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2400 ... Using scale from current temperature folder: 1.0462500000000015 ============================== Iteration 1 Current scale = 1.0462500000000015 Pressure = -6023.566325 Step reduced to 0.005 New scale = 1.0412500000000016 ============================== Iteration 2 Current scale = 1.0412500000000016 Pressure = 14977.052000 Step reduced to 0.0025 New scale = 1.0437500000000015 ============================== Iteration 3 Current scale = 1.0437500000000015 Pressure = 2640.674210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 2500 ... Using scale from current temperature folder: 1.0437500000000015 ============================== Iteration 1 Current scale = 1.0437500000000015 Pressure = -8528.481610 Step reduced to 0.005 New scale = 1.0387500000000016 ============================== Iteration 2 Current scale = 1.0387500000000016 Pressure = 16630.086000 Step reduced to 0.0025 New scale = 1.0412500000000016 ============================== Iteration 3 Current scale = 1.0412500000000016 Pressure = 12095.039240 New scale = 1.0437500000000015 ============================== Iteration 4 Current scale = 1.0437500000000015 Pressure = 3055.242950 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 45 folders Wrote phase_pred.csv Label counts: solid = 23 liquid = 22 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 | 11 | 5 | 16 3000 | 1 | 3 | 4 3050 | 2 | 2 | 4 3100 | 1 | 7 | 8 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2892.20 K Uncertainty = 60.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.8569141330831 60.640490020731598 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 11 5 16 3000 1 3 4 3050 2 2 4 3100 1 7 8 3200 0 4 4 3600 0 1 1 current fit 1 2891.8569141330831 60.640490020731598 possibilities: current fit 1 2892.2463478999543 60.724630841310628 possibilities: 500.00000000000000 2 0 2 1 2891.8729302527208 60.612458945726210 1000.0000000000000 2 0 2 1 2891.9728252976643 60.509713511013430 1000.0000000000000 2 0 2 1 2892.0239639830611 60.843391300547644 1500.0000000000000 2 0 2 1 2892.0167548157283 60.460934654719573 1500.0000000000000 2 0 2 1 2892.4952818358679 60.631641459767160 2000.0000000000000 2 0 2 1 2892.2991384256816 59.733779920165325 2000.0000000000000 2 0 2 1 2892.5891933333182 60.165412057402634 2400.0000000000000 8 0 8 1 2896.3353715634985 55.409094970467727 2400.0000000000000 6 2 8 1 2823.3799278068905 137.22020103225103 3000.0000000000000 2 6 8 1 2886.4932600601364 56.947925564522642 3000.0000000000000 4 4 8 1 2922.6596254715673 64.719332634996178 3050.0000000000000 4 4 8 1 2906.5483538396074 63.925230469677963 3050.0000000000000 2 6 8 1 2876.9995419259985 53.299527050497304 3100.0000000000000 2 14 16 1 2883.5257433313318 54.160826014331789 3100.0000000000000 4 12 16 1 2907.0664080097299 66.016851147446374 3200.0000000000000 0 8 8 1 2885.8070377383583 53.545764716395830 3200.0000000000000 0 8 8 1 2885.6782954081841 53.528383512581257 3600.0000000000000 0 2 2 1 2892.0423485240249 59.158604670571158 750.00000000000000 4 0 4 1 2892.1100673693777 60.563591534928797 1250.0000000000000 4 0 4 1 2892.2722712429327 60.548237312088077 1750.0000000000000 4 0 4 1 2892.0385868099229 60.469393304950209 2200.0000000000000 4 0 4 1 2893.7233042735625 57.884592296975590 2600.0000000000000 3 1 4 1 2879.6493922907966 65.363469238055941 2900.0000000000000 1 3 4 1 2873.2300081093322 58.398176512996194 3025.0000000000000 1 3 4 1 2888.6032722121008 57.663622068292192 3075.0000000000000 1 3 4 1 2892.3181861416106 58.977624725621745 3150.0000000000000 0 4 4 1 2884.1924245331793 53.273108227960144 3400.0000000000000 0 4 4 1 2889.8785197294869 55.727512551968772 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3050, 3050, 4 Adaptive temp step = 100 3050 3050, 3050, 4 Adaptive temp step = 100 3050 3100, 3100, 4 Adaptive temp step = 100 3100 3100, 3100, 4 Adaptive temp step = 100 3100 3200, 3200, 4 Adaptive temp step = 100 3200 3150, 3150, 4 Adaptive temp step = 100 3150 Start running job (temp, id) 3150 1000 ... Using closest available scale or default: 1.0500000000000016 ============================== Iteration 1 Current scale = 1.0500000000000016 Pressure = -2764.892540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3150 1100 ... Using scale from current temperature folder: 1.0500000000000016 ============================== Iteration 1 Current scale = 1.0500000000000016 Pressure = -7667.410780 Step reduced to 0.005 New scale = 1.0450000000000017 ============================== Iteration 2 Current scale = 1.0450000000000017 Pressure = 21207.453490 Step reduced to 0.0025 New scale = 1.0475000000000017 ============================== Iteration 3 Current scale = 1.0475000000000017 Pressure = 5346.592731 New scale = 1.0500000000000016 ============================== Iteration 4 Current scale = 1.0500000000000016 Pressure = 11754.383270 New scale = 1.0525000000000015 ============================== Iteration 5 Current scale = 1.0525000000000015 Pressure = -7927.631410 Step reduced to 0.00125 New scale = 1.0512500000000016 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3150 1200 ... Using scale from current temperature folder: 1.0512500000000016 ============================== Iteration 1 Current scale = 1.0512500000000016 Pressure = 28.022234 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3150 1300 ... Using scale from current temperature folder: 1.0512500000000016 ============================== Iteration 1 Current scale = 1.0512500000000016 Pressure = -1622.698273 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 49 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 23 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 | 11 | 5 | 16 3000 | 1 | 3 | 4 3050 | 2 | 2 | 4 3100 | 1 | 7 | 8 3150 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2932.51 K Uncertainty = 91.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2932.4666854200782 91.572439804808525 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 11 5 16 3000 1 3 4 3050 2 2 4 3100 1 7 8 3150 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2932.4666854200782 91.572439804808525 possibilities: current fit 1 2932.6747689220915 91.108313605996187 possibilities: 500.00000000000000 2 0 2 1 2932.9980169125138 91.021396259752009 1000.0000000000000 2 0 2 1 2933.3417920859010 91.129767514084165 1000.0000000000000 2 0 2 1 2932.8116140949201 90.929288402042147 1500.0000000000000 2 0 2 1 2932.6723984271480 90.753882527856248 1500.0000000000000 2 0 2 1 2932.9916534590016 90.411296494811964 2000.0000000000000 2 0 2 1 2933.0639271273553 88.679812231791928 2000.0000000000000 2 0 2 1 2933.8968257358879 88.884913784087942 2400.0000000000000 8 0 8 1 2940.1047953187262 75.038197789268750 2400.0000000000000 6 2 8 1 2983.5517405955120 425.16104578230630 3000.0000000000000 2 6 8 1 2915.3442794524090 82.990658924532909 3000.0000000000000 4 4 8 1 2967.8204017397361 100.46492050516079 3050.0000000000000 4 4 8 1 2944.0328910992257 91.870659935924635 3050.0000000000000 2 6 8 1 2899.6174003298511 75.275166745643631 3100.0000000000000 2 14 16 1 2902.9966798532073 70.853509693012484 3100.0000000000000 9 7 16 1 3030.2923021503893 9917.3590804276828 3150.0000000000000 6 2 8 1 2998.2317375598268 160.10384460091902 3150.0000000000000 3 5 8 1 2909.8913040129114 72.001773804048483 3200.0000000000000 0 8 8 1 2913.4261867099558 71.352332341555083 3200.0000000000000 3 5 8 1 3017.5672485228361 207.16996603377723 3600.0000000000000 0 2 2 1 2929.4570548505271 84.184467329859814 750.00000000000000 4 0 4 1 2932.6912098763855 91.635358703517426 1250.0000000000000 4 0 4 1 2932.9694466989072 90.389688807169065 1750.0000000000000 4 0 4 1 2933.8348295327687 86.810524678526235 2200.0000000000000 4 0 4 1 2936.1986348277173 79.713990555535204 2600.0000000000000 3 1 4 1 2928.7926588117311 95.664253745972388 2900.0000000000000 1 3 4 1 2902.4813562354020 89.851942064053489 3025.0000000000000 1 3 4 1 2917.1143642149359 82.378224003790450 3075.0000000000000 1 3 4 1 2922.0234295837699 82.123553987977232 3125.0000000000000 1 3 4 1 2925.0451649107727 82.834273578485863 3175.0000000000000 1 3 4 1 2928.4038634158624 84.423337440774645 3400.0000000000000 0 4 4 1 2921.5451177973068 71.673758789553602 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 2 MD duplicate(s) at 3600.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3050, 3050, 4 Adaptive temp step = 100 3050 3050, 3050, 4 Adaptive temp step = 100 3050 3100, 3100, 4 Adaptive temp step = 100 3100 3100, 3100, 4 Adaptive temp step = 100 3100 3150, 3150, 4 Adaptive temp step = 100 3150 3150, 3150, 4 Adaptive temp step = 100 3150 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 2 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0687500000000003 ============================== Iteration 1 Current scale = 1.0687500000000003 Pressure = -7570.226529 Step reduced to 0.005 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -10704.048280 New scale = 1.0587500000000005 ============================== Iteration 3 Current scale = 1.0587500000000005 Pressure = 12885.230160 Step reduced to 0.0025 New scale = 1.0612500000000005 ============================== Iteration 4 Current scale = 1.0612500000000005 Pressure = -11278.189670 Step reduced to 0.00125 New scale = 1.0600000000000005 ============================== Iteration 5 Current scale = 1.0600000000000005 Pressure = 14157.153800 Step reduced to 0.000625 New scale = 1.0606250000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 50 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 24 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 | 11 | 5 | 16 3000 | 1 | 3 | 4 3050 | 2 | 2 | 4 3100 | 1 | 7 | 8 3150 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2929.46 K Uncertainty = 84.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2929.6650643099952 83.846509493355171 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 11 5 16 3000 1 3 4 3050 2 2 4 3100 1 7 8 3150 3 1 4 3200 0 4 4 3600 0 2 2 current fit 1 2929.6650643099952 83.846509493355171 possibilities: current fit 1 2928.9472236514594 84.466883927192214 possibilities: 500.00000000000000 2 0 2 1 2929.5605377824759 84.107526295728675 1000.0000000000000 2 0 2 1 2929.6474136310903 83.888703897976825 1000.0000000000000 2 0 2 1 2929.5685734680010 84.067027399725745 1500.0000000000000 2 0 2 1 2929.1618927354984 83.917817763904907 1500.0000000000000 2 0 2 1 2929.3448793245293 83.917879465673863 2000.0000000000000 2 0 2 1 2930.4794061511261 82.253192621543832 2000.0000000000000 2 0 2 1 2930.0346123293384 82.328733222293110 2400.0000000000000 8 0 8 1 2937.3359277717923 71.930532213412334 2400.0000000000000 6 2 8 1 2895.8382724395383 216.76045276862590 3000.0000000000000 2 6 8 1 2914.1259354078220 78.071540016342624 3000.0000000000000 4 4 8 1 2960.8199787436038 87.738042296492708 3050.0000000000000 4 4 8 1 2940.2461971437328 84.938912619343100 3050.0000000000000 2 6 8 1 2899.8108414017202 72.874296949382554 3100.0000000000000 2 14 16 1 2903.1310837725987 69.046000353232131 3100.0000000000000 9 7 16 1 3035.6484003850483 1119.3753769321381 3150.0000000000000 6 2 8 1 2978.3703779006214 119.29818231229973 3150.0000000000000 3 5 8 1 2909.8752157498352 69.451732520874870 3200.0000000000000 0 8 8 1 2912.8104652889256 69.340061841061072 3200.0000000000000 3 5 8 1 2987.3069330435110 139.66181432125566 3600.0000000000000 0 4 4 1 2926.3271081064267 76.158390330906158 750.00000000000000 4 0 4 1 2929.2755805465122 84.178389309024723 1250.0000000000000 4 0 4 1 2929.7283279316125 83.826816962887776 1750.0000000000000 4 0 4 1 2930.4015517950920 81.357417457007159 2200.0000000000000 4 0 4 1 2933.4910853853544 75.561060605987336 2600.0000000000000 3 1 4 1 2923.1971120251055 87.088209526410907 2900.0000000000000 1 3 4 1 2901.0215440535480 83.631319299494393 3025.0000000000000 1 3 4 1 2916.0527790076667 77.739667233132394 3075.0000000000000 1 3 4 1 2920.0340153200500 77.926517443344352 3125.0000000000000 1 3 4 1 2923.9309565695089 78.486886774319757 3175.0000000000000 1 3 4 1 2926.7001304117448 79.910617102157786 3400.0000000000000 0 4 4 1 2920.8037696898500 70.088204840688846 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3050, 3050, 4 Adaptive temp step = 100 3050 3050, 3050, 4 Adaptive temp step = 100 3050 3100, 3100, 4 Adaptive temp step = 100 3100 3100, 3100, 4 Adaptive temp step = 100 3100 3150, 3150, 4 Adaptive temp step = 100 3150 3150, 3150, 4 Adaptive temp step = 100 3150 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0606250000000006 ============================== Iteration 1 Current scale = 1.0606250000000006 Pressure = 5168.783388 New scale = 1.0706250000000006 ============================== Iteration 2 Current scale = 1.0706250000000006 Pressure = 6256.768510 New scale = 1.0806250000000006 ============================== Iteration 3 Current scale = 1.0806250000000006 Pressure = -2211.271170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0806250000000006 ============================== Iteration 1 Current scale = 1.0806250000000006 Pressure = -12993.813200 Step reduced to 0.005 New scale = 1.0756250000000007 ============================== Iteration 2 Current scale = 1.0756250000000007 Pressure = -456.901870 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 52 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 26 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 | 11 | 5 | 16 3000 | 1 | 3 | 4 3050 | 2 | 2 | 4 3100 | 1 | 7 | 8 3150 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2926.00 K Uncertainty = 76.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2925.4730821523049 76.377982343019610 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 11 5 16 3000 1 3 4 3050 2 2 4 3100 1 7 8 3150 3 1 4 3200 0 4 4 3600 0 4 4 current fit 1 2925.4730821523049 76.377982343019610 possibilities: current fit 1 2926.5133347252113 76.068197639088297 possibilities: 500.00000000000000 2 0 2 1 2925.9608597971119 76.323462047373724 1000.0000000000000 2 0 2 1 2926.0069665339138 76.438507124397219 1000.0000000000000 2 0 2 1 2925.9547154639017 76.376792798839162 1500.0000000000000 2 0 2 1 2925.9716883004712 76.187961012881658 1500.0000000000000 2 0 2 1 2926.0911369482319 75.895018716528554 2000.0000000000000 2 0 2 1 2926.6193999426573 75.099729721714695 2000.0000000000000 2 0 2 1 2926.7401295730283 75.476319645595680 2400.0000000000000 8 0 8 1 2934.5845543169980 67.130699770680735 2400.0000000000000 6 2 8 1 2860.3775631405879 143.03266331412570 3000.0000000000000 2 6 8 1 2912.3299289113788 72.427311535062785 3000.0000000000000 4 4 8 1 2954.9377988636552 75.523338854525932 3050.0000000000000 4 4 8 1 2936.4634974758824 75.934767253037080 3050.0000000000000 2 6 8 1 2900.1709790625082 68.359837064911645 3100.0000000000000 2 14 16 1 2904.0626379788505 65.590557080083343 3100.0000000000000 9 7 16 1 3075.2870814467942 158.06436894174561 3150.0000000000000 6 2 8 1 2964.4243128631597 94.146652873370229 3150.0000000000000 3 5 8 1 2909.1542253784601 66.819833064218599 3200.0000000000000 0 8 8 1 2912.9441889134546 66.442178755556924 3200.0000000000000 3 5 8 1 2967.2703995677966 102.09086470108038 3600.0000000000000 0 8 8 1 2923.0050898538061 68.543679713341831 750.00000000000000 4 0 4 1 2926.0009676287318 76.491345908419333 1250.0000000000000 4 0 4 1 2925.6966270272778 76.345201508862218 1750.0000000000000 4 0 4 1 2926.5915825219013 75.035802545049904 2200.0000000000000 4 0 4 1 2929.8917138504075 70.630745843598248 2600.0000000000000 3 1 4 1 2917.3565564881851 78.148901816229298 2900.0000000000000 1 3 4 1 2899.8633186607080 75.863031477308539 3025.0000000000000 1 3 4 1 2914.5869079192184 72.025505363266319 3075.0000000000000 1 3 4 1 2919.5835192869677 71.953529479736176 3125.0000000000000 1 3 4 1 2922.5413313880867 72.907918372619179 3175.0000000000000 1 3 4 1 2924.9647226024745 74.660974045060598 3400.0000000000000 0 4 4 1 2919.9504613442332 67.130237709206398 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3050, 3050, 4 Adaptive temp step = 100 3050 3050, 3050, 4 Adaptive temp step = 100 3050 3100, 3100, 4 Adaptive temp step = 100 3100 3100, 3100, 4 Adaptive temp step = 100 3100 3150, 3150, 4 Adaptive temp step = 100 3150 3150, 3150, 4 Adaptive temp step = 100 3150 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -3232.076237 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -3951.453840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = 1431.491140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = 2721.537050 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 56 folders Wrote phase_pred.csv Label counts: solid = 27 liquid = 29 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 | 11 | 5 | 16 3000 | 1 | 3 | 4 3050 | 2 | 2 | 4 3100 | 1 | 7 | 8 3150 | 3 | 1 | 4 3200 | 1 | 7 | 8 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2926.21 K Uncertainty = 75.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2925.7186576224385 75.188646243033517 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 11 5 16 3000 1 3 4 3050 2 2 4 3100 1 7 8 3150 3 1 4 3200 1 7 8 3600 0 4 4 current fit 1 2925.7186576224385 75.188646243033517 possibilities: current fit 1 2925.9998769114927 74.720362392944622 possibilities: 500.00000000000000 2 0 2 1 2925.9629832248647 75.402623627423907 1000.0000000000000 2 0 2 1 2926.2494036694861 74.960731347097749 1000.0000000000000 2 0 2 1 2925.8720185816514 75.332179009129703 1500.0000000000000 2 0 2 1 2926.3891560033517 74.747850579395291 1500.0000000000000 2 0 2 1 2926.2251707240553 74.876598236104570 2000.0000000000000 2 0 2 1 2926.4810514705878 74.329312920036500 2000.0000000000000 2 0 2 1 2926.9795659649740 73.978391557222807 2400.0000000000000 8 0 8 1 2935.4799933847685 66.126134003501690 2400.0000000000000 6 2 8 1 2849.5587657119459 130.03492308943052 3000.0000000000000 2 6 8 1 2912.9152108571957 72.318206322280062 3000.0000000000000 4 4 8 1 2952.6039211875204 72.747628275613039 3050.0000000000000 4 4 8 1 2935.7476974606061 74.085325791491968 3050.0000000000000 2 6 8 1 2901.1655053195959 69.891937950787451 3100.0000000000000 2 14 16 1 2905.3150471223439 67.117773580706412 3100.0000000000000 9 7 16 1 3043.0156606482483 113.95229838034487 3150.0000000000000 6 2 8 1 2958.5443090563535 87.321124663257351 3150.0000000000000 3 5 8 1 2911.2704080218728 67.461802578099793 3200.0000000000000 2 14 16 1 2915.7369794756692 67.861509339676232 3200.0000000000000 6 10 16 1 2972.4354130527381 99.921378780760961 3600.0000000000000 0 8 8 1 2924.7447236338085 68.672262742322516 750.00000000000000 4 0 4 1 2925.9315890727971 75.107131704427857 1250.0000000000000 4 0 4 1 2925.8433624092941 75.133791807587571 1750.0000000000000 4 0 4 1 2926.6385219166541 74.008819086164749 2200.0000000000000 4 0 4 1 2930.6301430493550 69.918466744310976 2600.0000000000000 3 1 4 1 2916.4766587887075 75.984399471716827 2900.0000000000000 1 3 4 1 2900.1727661411815 76.180150253713734 3025.0000000000000 1 3 4 1 2915.4960550752712 71.900789347540879 3075.0000000000000 1 3 4 1 2919.5446775185269 72.227421664091779 3125.0000000000000 1 3 4 1 2922.9397137811320 72.669577657798527 3175.0000000000000 1 3 4 1 2925.0762820281293 73.642564611455199 3400.0000000000000 0 4 4 1 2922.0297816122211 67.360072987928035 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 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 2400.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3050, 3050, 4 Adaptive temp step = 100 3050 3050, 3050, 4 Adaptive temp step = 100 3050 3100, 3100, 4 Adaptive temp step = 100 3100 3100, 3100, 4 Adaptive temp step = 100 3100 3150, 3150, 4 Adaptive temp step = 100 3150 3150, 3150, 4 Adaptive temp step = 100 3150 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, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -2037.989001 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -4957.849570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -1015.663620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -334.276179 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 60 folders Wrote phase_pred.csv Label counts: solid = 30 liquid = 30 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 | 7 | 1 | 8 2800 | 11 | 5 | 16 3000 | 1 | 3 | 4 3050 | 2 | 2 | 4 3100 | 1 | 7 | 8 3150 | 3 | 1 | 4 3200 | 1 | 7 | 8 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2898.41 K Uncertainty = 91.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2898.0423673815881 91.326893867268240 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 7 1 8 2800 11 5 16 3000 1 3 4 3050 2 2 4 3100 1 7 8 3150 3 1 4 3200 1 7 8 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 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 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 8660.274410 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -20129.177620 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -6787.117540 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = 5836.912747 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = 14051.376590 New scale = 1.0337500000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -12502.949624 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 2 Current scale = 1.0287500000000005 Pressure = 8266.055270 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = 809.313095 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = -3624.450472 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3050, 3050, 4 Adaptive temp step = 100 3050 3050, 3050, 4 Adaptive temp step = 100 3050 3100, 3100, 4 Adaptive temp step = 100 3100 3100, 3100, 4 Adaptive temp step = 100 3100 3150, 3150, 4 Adaptive temp step = 100 3150 3150, 3150, 4 Adaptive temp step = 100 3150 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 63 folders Wrote phase_pred.csv Label counts: solid = 33 liquid = 30 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 7 | 1 | 8 2800 | 11 | 5 | 16 3000 | 1 | 3 | 4 3050 | 2 | 2 | 4 3100 | 1 | 7 | 8 3150 | 3 | 1 | 4 3200 | 1 | 7 | 8 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2901.91 K Uncertainty = 86.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2901.5452193605806 86.413272821262098 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2800 11 5 16 3000 1 3 4 3050 2 2 4 3100 1 7 8 3150 3 1 4 3200 1 7 8 3600 0 4 4 current fit 1 2901.5452193605806 86.413272821262098 possibilities: current fit 1 2901.8655265496463 86.852393737604984 possibilities: 500.00000000000000 2 0 2 1 2901.5101527585871 86.625966807821200 1000.0000000000000 2 0 2 1 2901.7302327658099 86.447747258911633 1000.0000000000000 2 0 2 1 2901.6452810090168 86.225043204820338 1500.0000000000000 2 0 2 1 2901.4707963410424 86.493551660709471 1500.0000000000000 2 0 2 1 2901.5605804603128 86.664102576707421 2000.0000000000000 8 0 8 1 2904.2201769279641 83.578528398281335 2000.0000000000000 7 1 8 1 2865.6296260492431 127.95693345531893 2400.0000000000000 14 2 16 1 2898.7631566537971 84.437025948270872 2400.0000000000000 13 3 16 1 2874.1761694304387 98.225992178693872 3000.0000000000000 2 6 8 1 2886.8473551199859 82.361595335170080 3000.0000000000000 4 4 8 1 2932.7420852924233 87.248189942981142 3050.0000000000000 4 4 8 1 2912.2601562763889 85.914215860679164 3050.0000000000000 2 6 8 1 2871.4632024280822 79.495307957995422 3100.0000000000000 2 14 16 1 2872.5966556748558 76.338631170876923 3100.0000000000000 9 7 16 1 3040.7450030414611 133.34126156480895 3150.0000000000000 6 2 8 1 2941.1625809769594 97.952414097319249 3150.0000000000000 3 5 8 1 2879.3580277583987 77.895108539239743 3200.0000000000000 2 14 16 1 2883.3584080654732 76.948582986701140 3200.0000000000000 6 10 16 1 2960.0347076434441 106.48711870848800 3600.0000000000000 0 8 8 1 2895.4434391760906 78.848406657727097 750.00000000000000 4 0 4 1 2901.3674232130079 86.461684368943551 1250.0000000000000 4 0 4 1 2901.7153778072120 86.726843081305134 1750.0000000000000 4 0 4 1 2901.9598223004282 85.319816006305771 2200.0000000000000 3 1 4 1 2873.9395315412239 107.89300024421460 2600.0000000000000 3 1 4 1 2899.0915890157908 83.941756113829413 2900.0000000000000 1 3 4 1 2877.4096882499493 84.126462287260040 3025.0000000000000 1 3 4 1 2888.9225646593077 81.974826580797654 3075.0000000000000 1 3 4 1 2892.5012986837423 82.390585840230784 3125.0000000000000 1 3 4 1 2895.9562389794914 82.693902591981995 3175.0000000000000 1 3 4 1 2898.1416660457257 83.496522221274546 3400.0000000000000 0 4 4 1 2891.3229950598597 77.985734578198830 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 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 3150.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3050, 3050, 4 Adaptive temp step = 100 3050 3050, 3050, 4 Adaptive temp step = 100 3050 3100, 3100, 4 Adaptive temp step = 100 3100 3100, 3100, 4 Adaptive temp step = 100 3100 3150, 3150, 4 Adaptive temp step = 100 3150 3150, 3150, 4 Adaptive temp step = 100 3150 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3150, 3150, 8 Adaptive temp step = 100 3150 Start running job (temp, id) 3150 1400 ... Using scale from current temperature folder: 1.0512500000000016 ============================== Iteration 1 Current scale = 1.0512500000000016 Pressure = -6115.990760 Step reduced to 0.005 New scale = 1.0462500000000017 ============================== Iteration 2 Current scale = 1.0462500000000017 Pressure = 2020.633339 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3150 1500 ... Using scale from current temperature folder: 1.0462500000000017 ============================== Iteration 1 Current scale = 1.0462500000000017 Pressure = 11416.473800 New scale = 1.0562500000000017 ============================== Iteration 2 Current scale = 1.0562500000000017 Pressure = -6149.037970 Step reduced to 0.005 New scale = 1.0512500000000018 ============================== Iteration 3 Current scale = 1.0512500000000018 Pressure = 17220.784800 Step reduced to 0.0025 New scale = 1.0537500000000017 ============================== Iteration 4 Current scale = 1.0537500000000017 Pressure = -12237.362695 Step reduced to 0.00125 New scale = 1.0525000000000018 ============================== Iteration 5 Current scale = 1.0525000000000018 Pressure = -640.881060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3150 1600 ... Using scale from current temperature folder: 1.0525000000000018 ============================== Iteration 1 Current scale = 1.0525000000000018 Pressure = 12850.673980 New scale = 1.0625000000000018 ============================== Iteration 2 Current scale = 1.0625000000000018 Pressure = -23269.878980 Step reduced to 0.005 New scale = 1.0575000000000019 ============================== Iteration 3 Current scale = 1.0575000000000019 Pressure = -15501.723680 New scale = 1.052500000000002 ============================== Iteration 4 Current scale = 1.052500000000002 Pressure = -6355.693830 New scale = 1.047500000000002 ============================== Iteration 5 Current scale = 1.047500000000002 Pressure = 13361.033350 Step reduced to 0.0025 New scale = 1.050000000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3150 1700 ... Using scale from current temperature folder: 1.050000000000002 ============================== Iteration 1 Current scale = 1.050000000000002 Pressure = 7114.826380 New scale = 1.060000000000002 ============================== Iteration 2 Current scale = 1.060000000000002 Pressure = -15185.197060 Step reduced to 0.005 New scale = 1.0550000000000022 ============================== Iteration 3 Current scale = 1.0550000000000022 Pressure = -6294.210750 New scale = 1.0500000000000023 ============================== Iteration 4 Current scale = 1.0500000000000023 Pressure = 6516.444820 Step reduced to 0.0025 New scale = 1.0525000000000022 ============================== Iteration 5 Current scale = 1.0525000000000022 Pressure = 3416.160120 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/858a239d-cc83-4e39-8d13-7ccbe657869e/Zr4O8/Dir_lammps/summary.out Collected 67 folders Wrote phase_pred.csv Label counts: solid = 34 liquid = 33 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 7 | 1 | 8 2800 | 11 | 5 | 16 3000 | 1 | 3 | 4 3050 | 2 | 2 | 4 3100 | 1 | 7 | 8 3150 | 4 | 4 | 8 3200 | 1 | 7 | 8 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2897.43 K Uncertainty = 83.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2896.8302052782929 83.453946639175996 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2800 11 5 16 3000 1 3 4 3050 2 2 4 3100 1 7 8 3150 4 4 8 3200 1 7 8 3600 0 4 4 current fit 1 2896.8302052782929 83.453946639175996 possibilities: current fit 1 2897.4312583914375 83.243547007442615 possibilities: 500.00000000000000 2 0 2 1 2897.0723243113298 83.057188059994729 1000.0000000000000 2 0 2 1 2897.0053247821534 83.092442935021481 1000.0000000000000 2 0 2 1 2897.0966417798609 83.012744022485464 1500.0000000000000 2 0 2 1 2897.5798328612791 83.139203361002771 1500.0000000000000 2 0 2 1 2896.8562684152071 82.882928180371138 2000.0000000000000 8 0 8 1 2900.7066685813584 79.669261217984371 2000.0000000000000 7 1 8 1 2852.4133239859802 118.17985737179947 2400.0000000000000 14 2 16 1 2893.0392435458325 80.230017258139725 2400.0000000000000 13 3 16 1 2866.8873767378091 92.835852003776452 3000.0000000000000 2 6 8 1 2883.9873324578543 80.064788107968852 3000.0000000000000 4 4 8 1 2925.8729038815991 82.323872523286795 3050.0000000000000 4 4 8 1 2907.0275405997468 82.110397341973567 3050.0000000000000 2 6 8 1 2870.1835125905986 77.783657527609236 3100.0000000000000 2 14 16 1 2871.4311444876157 75.301054195842767 3100.0000000000000 8 8 16 1 2986.7499734043399 100.83614948259032 3150.0000000000000 8 8 16 1 2923.9982508419139 86.818166982198107 3150.0000000000000 4 12 16 1 2865.6408540494717 72.353586095293437 3200.0000000000000 2 14 16 1 2882.0279069483572 75.516458366986001 3200.0000000000000 4 12 16 1 2909.2201299252833 84.786984023633138 3600.0000000000000 0 8 8 1 2892.5027664007343 76.900765277633056 750.00000000000000 4 0 4 1 2896.7176565633185 83.044185179843922 1250.0000000000000 4 0 4 1 2896.7552352662824 83.445772086729150 1750.0000000000000 4 0 4 1 2898.6033560603346 81.978828762431036 2200.0000000000000 3 1 4 1 2865.2468375857161 101.57696747921199 2600.0000000000000 3 1 4 1 2894.4931538928331 79.973378794875757 2900.0000000000000 1 3 4 1 2874.2393615024771 81.257596476061835 3025.0000000000000 1 3 4 1 2886.2421346287720 79.845724928256814 3075.0000000000000 1 3 4 1 2889.6732560219871 79.823312823894227 3125.0000000000000 1 3 4 1 2892.3339801237612 80.444751548897500 3175.0000000000000 1 3 4 1 2894.7643500109966 80.869951171795350 3400.0000000000000 0 4 4 1 2889.3818750807632 76.341192332206205 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3050.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 K next job: 4 MD duplicate(s) at 3150.0000000000000 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 3400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3000, 3000, 4 Adaptive temp step = 100 3000 3000, 3000, 4 Adaptive temp step = 100 3000 3050, 3050, 4 Adaptive temp step = 100 3050 3050, 3050, 4 Adaptive temp step = 100 3050 3100, 3100, 4 Adaptive temp step = 100 3100 3100, 3100, 4 Adaptive temp step = 100 3100 3150, 3150, 4 Adaptive temp step = 100 3150 3150, 3150, 4 Adaptive temp step = 100 3150 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = 7864.335210 New scale = 1.0625000000000009 ============================== Iteration 2 Current scale = 1.0625000000000009 Pressure = -9873.203700 Step reduced to 0.005 New scale = 1.057500000000001 ============================== Iteration 3 Current scale = 1.057500000000001 Pressure = 1589.505530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.057500000000001 ============================== Iteration 1 Current scale = 1.057500000000001 Pressure = 15692.487100 New scale = 1.067500000000001 ============================== Iteration 2 Current scale = 1.067500000000001 Pressure = -2856.314560 Converged! Now running full trajectory...