======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -4.8100473000000008 -5.4419509100000001 8.3312548900000003 -2.8860283000000000 -8.1629263099999996 -8.3312457100000010 9.6200944800000006 -5.4419509200000000 3.3324970600000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.053 12.015 11.544 94.592 85.007 94.797 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.7792648927317445E-002 -1.7922283197798851E-002 7.4676073405658142E-002 -4.6467423452098089E-002 -6.3364719474582568E-002 -4.2243127568423591E-002 6.2084483977036045E-002 -5.1737070633786242E-002 1.5521121422232591E-002 In SUPER-cell, number of atoms: 58 58 total: 116 POSCAR_STRCT atoms = 116 Accepted radius = 11 with 116 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps ['Zr', 'C'] elements: ['Zr', 'C'] counts: [58, 58] solid atom IDs: 1:116 liquid atom IDs: 117:232 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -10033.487230 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 20626.219040 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4815.551321 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 29678.999400 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -30077.050400 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -1126.503607 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 52039.998800 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = 631.119942 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 55647.818100 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = 14841.015500 New scale = 1.0325 ============================== Iteration 3 Current scale = 1.0325 Pressure = -16811.645450 Step reduced to 0.005 New scale = 1.0275 ============================== Iteration 4 Current scale = 1.0275 Pressure = -2923.100540 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6625.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6642.6881856141999 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 37397.774100 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = 6436.255390 New scale = 1.0475 ============================== Iteration 3 Current scale = 1.0475 Pressure = -21727.227671 Step reduced to 0.005 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = -5060.961386 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = 1741.851187 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9728.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9754.5941723013075 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 37119.929600 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 13159.851200 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -12632.830527 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = 2549.155330 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14273.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14281.284916383598 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: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -18591.275000 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -1273.203326 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/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 = 14391.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14402.723012792045 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 7820.042250 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -26603.858100 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -6840.825610 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = 3070.547022 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 9357.774210 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -11621.724249 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -7693.024790 New scale = 1.0375000000000008 ============================== Iteration 4 Current scale = 1.0375000000000008 Pressure = 4854.737849 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 10494.659610 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -15982.439240 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -3285.059735 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: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -3590.236537 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -3484.590253 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 1617.347582 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2971.19 K Uncertainty = 13774.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2971.1939732999999 13843.298808951551 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 1 3 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: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 32006.104300 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -4635.871060 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps ['Zr', 'C'] elements: ['Zr', 'C'] counts: [58, 58] solid atom IDs: 1:116 liquid atom IDs: 117:232 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2971.19 K Uncertainty = 13840.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2971.1939732999999 13842.823276628407 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 1 3 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: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 24828.301000 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -2319.586057 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -2947.390148 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -1635.177730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 1051.854560 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 8 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 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2973.11 K Uncertainty = 293.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2972.9934923864839 293.24247523351232 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 1 3 4 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -3894.813800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -5983.370405 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 18285.023800 Step reduced to 0.0025 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 20.150678 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 9287.796070 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -24571.381260 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -9209.506500 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 7473.178740 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = -6975.642250 Step reduced to 0.00125 New scale = 1.0362500000000003 Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 3 | 1 | 4 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2836.62 K Uncertainty = 12234.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2836.6155859456003 12174.644817695653 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 3 1 4 3200 1 3 4 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 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 3241.672324 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 9707.075447 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -22101.106930 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -1759.765660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -15499.792210 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 633.544083 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps ['Zr', 'C'] elements: ['Zr', 'C'] counts: [58, 58] solid atom IDs: 1:116 liquid atom IDs: 117:232 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 0 | 3 2400 | 3 | 1 | 4 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2846.18 K Uncertainty = 660.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2846.1824189629920 661.44693243532174 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 0 3 2400 3 1 4 2800 3 1 4 3200 1 3 4 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 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 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 7872.163246 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -30102.934300 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -9027.745461 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = 4764.011096 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 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/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 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 | 3 | 1 | 4 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2979.10 K Uncertainty = 431.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2978.0375267617028 433.95568556194627 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 3 1 4 3200 1 3 4 3600 0 4 4 current fit 1 2978.0375267617028 433.95568556194627 possibilities: current fit 1 2978.9979456998021 434.31822208906789 possibilities: 500.00000000000000 2 0 2 1 2978.8070803553533 431.78283697676858 1000.0000000000000 2 0 2 1 2969.7628240117247 410.92654790271183 1000.0000000000000 2 0 2 1 2972.4712059781700 415.04818770652793 1500.0000000000000 2 0 2 1 2960.9726263539487 381.77322583214925 1500.0000000000000 2 0 2 1 2960.8655459215288 380.53548886119552 2000.0000000000000 8 0 8 1 2932.8347509668451 262.60696702588086 2000.0000000000000 7 1 8 1 2754.9380853422940 10197.203772057419 2400.0000000000000 6 2 8 1 2805.4690581125119 543.47716966976532 2400.0000000000000 7 1 8 1 2971.6482893427324 254.20649509482786 2800.0000000000000 6 2 8 1 2909.8029902729277 555.26317419049349 2800.0000000000000 4 4 8 1 2801.5248771528863 246.31833676800241 3200.0000000000000 2 6 8 1 2879.1855413706480 227.69881684473148 3200.0000000000000 3 5 8 1 2927.4112984597000 689.16668711790578 3600.0000000000000 0 8 8 1 2829.6054231960625 178.63718314613942 750.00000000000000 4 0 4 1 2972.3928890859820 414.25561498854739 1250.0000000000000 4 0 4 1 2946.6993710644078 344.41825079650556 1750.0000000000000 4 0 4 1 2932.5094025154708 286.35370940409399 2200.0000000000000 3 1 4 1 2772.2143972119970 1602.2609631955252 2600.0000000000000 3 1 4 1 3002.8915018493376 421.89305753388021 3000.0000000000000 2 2 4 1 3000.7237638371266 399.99542809124836 3400.0000000000000 0 4 4 1 2812.4326468986969 173.66862391169900 === 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 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 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: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 8325.547840 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -19404.781860 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -5733.269555 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = 5601.370030 Step reduced to 0.0025 New scale = 1.0500000000000007 ============================== Iteration 5 Current scale = 1.0500000000000007 Pressure = -5276.307290 Step reduced to 0.00125 New scale = 1.0487500000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = 5504.736786 New scale = 1.0587500000000007 ============================== Iteration 2 Current scale = 1.0587500000000007 Pressure = -18871.270390 Step reduced to 0.005 New scale = 1.0537500000000009 ============================== Iteration 3 Current scale = 1.0537500000000009 Pressure = -6009.844380 New scale = 1.048750000000001 ============================== Iteration 4 Current scale = 1.048750000000001 Pressure = 1836.465820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -4548.305570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = 4539.339320 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 13 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 | 3 | 1 | 4 2800 | 3 | 1 | 4 3200 | 1 | 3 | 4 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2812.44 K Uncertainty = 172.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2812.2909784742469 172.54336769635762 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 3 1 4 3200 1 3 4 3400 0 4 4 3600 0 4 4 current fit 1 2812.2909784742469 172.54336769635762 possibilities: current fit 1 2812.8266953372004 173.29826012049534 possibilities: 500.00000000000000 2 0 2 1 2811.6055300113171 173.15655674190907 1000.0000000000000 2 0 2 1 2811.4608423988802 172.74278557741295 1000.0000000000000 2 0 2 1 2812.0699064298906 172.89522924460567 1500.0000000000000 2 0 2 1 2812.5974301518572 171.48522621976215 1500.0000000000000 2 0 2 1 2812.9414216665045 171.99318759397531 2000.0000000000000 8 0 8 1 2828.2789622684272 157.68119613400995 2000.0000000000000 7 1 8 1 2728.4322536334844 231.26664681397483 2400.0000000000000 6 2 8 1 2785.2003769571384 166.33425264261692 2400.0000000000000 7 1 8 1 2865.5070194445639 142.00395910546686 2800.0000000000000 6 2 8 1 2881.9337141413580 150.89392963904805 2800.0000000000000 4 4 8 1 2732.1932774899287 153.56667982112114 3200.0000000000000 2 6 8 1 2812.3102016260191 163.03975088645578 3200.0000000000000 3 5 8 1 2878.7503241360687 183.95636448347628 3400.0000000000000 0 8 8 1 2779.4497262068785 150.65552307532630 3400.0000000000000 1 7 8 1 2828.2884218215909 175.41586012386236 3600.0000000000000 0 8 8 1 2790.7485827169698 153.90843874853005 750.00000000000000 4 0 4 1 2812.3298944680660 173.07041644410873 1250.0000000000000 4 0 4 1 2812.9023135256757 171.42084045035116 1750.0000000000000 4 0 4 1 2817.9691016171014 165.17927879634274 2200.0000000000000 3 1 4 1 2750.9657716023976 190.60007418089961 2600.0000000000000 3 1 4 1 2830.1845202499503 151.39090425007467 3000.0000000000000 2 2 4 1 2852.4613294414808 163.63076953567085 3300.0000000000000 0 4 4 1 2770.3019958727891 149.25036190367939 3500.0000000000000 0 4 4 1 2786.3281600423884 152.23674507784176 === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 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 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3400, 3400, 4 Adaptive temp step = 100 3400 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = -4811.623695 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = -3560.552630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 1636.531958 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 1545.886092 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 13 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 | 3 | 1 | 4 3200 | 1 | 3 | 4 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2865.88 K Uncertainty = 142.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2866.0423809096728 142.04544535862274 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2800 3 1 4 3200 1 3 4 3400 0 4 4 3600 0 4 4 current fit 1 2866.0423809096728 142.04544535862274 possibilities: current fit 1 2866.8157370892777 141.97015108237730 possibilities: 500.00000000000000 2 0 2 1 2866.2309695714043 142.33322124503673 1000.0000000000000 2 0 2 1 2866.0850981748117 142.08748035358306 1000.0000000000000 2 0 2 1 2865.7359579334266 142.18814408118439 1500.0000000000000 2 0 2 1 2866.1855020092421 142.09745415269640 1500.0000000000000 2 0 2 1 2866.1666412565601 142.35502747361733 2000.0000000000000 8 0 8 1 2870.2386462922746 137.64920470201574 2000.0000000000000 7 1 8 1 2817.3796016711990 203.02121171288056 2400.0000000000000 14 2 16 1 2857.7315325110490 135.90689833927075 2400.0000000000000 14 2 16 1 2858.2311255699606 135.96899286650438 2800.0000000000000 6 2 8 1 2910.8558284472160 128.40345904503116 2800.0000000000000 4 4 8 1 2788.4750110083492 122.02315287405635 3200.0000000000000 2 6 8 1 2870.7806558430520 131.96778768149866 3200.0000000000000 3 5 8 1 2933.1744336983384 147.76294953899119 3400.0000000000000 0 8 8 1 2833.1094487458599 124.08529099094653 3400.0000000000000 1 7 8 1 2889.5017746544349 141.41161456750976 3600.0000000000000 0 8 8 1 2844.3820871923863 127.46933823752495 750.00000000000000 4 0 4 1 2865.7164084783622 142.68130833645245 1250.0000000000000 4 0 4 1 2866.6755008998571 142.07434536548266 1750.0000000000000 4 0 4 1 2866.6383232090902 140.81773310111754 2200.0000000000000 3 1 4 1 2816.1272584598905 167.00591953511491 2600.0000000000000 3 1 4 1 2863.0396032095323 131.74756674035777 3000.0000000000000 2 2 4 1 2896.9686147638081 131.11418336901448 3300.0000000000000 0 4 4 1 2824.8893666899235 121.56611040977215 3500.0000000000000 0 4 4 1 2839.5239861629875 125.37161603382917 === 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3300.0000000000000 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 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3400, 3400, 4 Adaptive temp step = 100 3400 3300, 3300, 4 Adaptive temp step = 100 3300 Start running job (temp, id) 3300 1000 ... Using closest available scale or default: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -2406.257791 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3300 1100 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps ['Zr', 'C'] elements: ['Zr', 'C'] counts: [58, 58] solid atom IDs: 1:116 liquid atom IDs: 117:232 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 14 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 | 3 | 1 | 4 3200 | 1 | 3 | 4 3300 | 0 | 1 | 1 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2852.56 K Uncertainty = 135.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2852.5461331643014 134.97900354960493 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2800 3 1 4 3200 1 3 4 3300 0 1 1 3400 0 4 4 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3300.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3300.0000000000000 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 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3300, 3300, 4 Adaptive temp step = 100 3300 Start running job (temp, id) 3300 1100 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -3240.006879 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3300 1200 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -4842.597500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3300 1300 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -3704.836540 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3300, 3300, 4 Adaptive temp step = 100 3300 Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 17 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 | 3 | 1 | 4 3200 | 1 | 3 | 4 3300 | 0 | 4 | 4 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2825.63 K Uncertainty = 121.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2824.5134840061496 121.31349596060254 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2800 3 1 4 3200 1 3 4 3300 0 4 4 3400 0 4 4 3600 0 4 4 current fit 1 2824.5134840061496 121.31349596060254 possibilities: current fit 1 2825.5085057804017 121.23112491254476 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 -9.559525 0.129311 1004.725239 13.542184 -881.592760 0.00000020 up 1.220e-11 1500/1 -9.420554 0.192008 1491.865270 13.825996 2867.938248 -0.00000079 down 8.870e-08 2000/1 -9.281360 0.262749 2041.514825 14.208466 8662.599530 -0.00001251 down 7.270e-08 2000/2 -9.256448 0.259177 2013.756975 14.295944 -89.867188 -0.00001811 down 4.070e-07 2000/3 -9.162530 0.261067 2028.443815 14.332487 8359.178965 -0.00001094 down 4.610e-07 2000/4 -9.241757 0.261621 2032.749690 14.263197 10807.149330 -0.00001334 down 2.410e-07 2400/1 -9.038029 0.309732 2406.566410 14.814287 -172.410144 -0.00001159 down 1.240e-06 2400/2 -9.053493 0.308472 2396.776875 14.802687 1548.156385 -0.00001503 down 1.200e-06 2400/3 -9.111301 0.315319 2449.973910 14.664267 3095.705869 -0.00001425 down 4.550e-06 2400/4 -9.207257 0.312600 2428.845795 14.394738 3756.366722 -0.00002567 down 4.330e-07 2400/5 -9.142528 0.315227 2449.258275 14.586826 143.302242 -0.00002347 down 1.600e-07 2400/6 -9.183680 0.309320 2403.364235 14.444876 3524.038514 -0.00001632 down 6.240e-07 2400/7 -9.191292 0.312256 2426.171895 14.495091 -5613.097637 -0.00002558 down 5.060e-07 2400/8 -9.124186 0.313240 2433.817655 14.606183 8687.134898 -0.00001136 down 1.780e-07 2800/1 -9.017421 0.366118 2844.673975 15.091111 -13396.405310 -0.00001193 down 1.200e-06 2800/2 -8.957451 0.367363 2854.348335 15.162704 -3632.048551 -0.00000695 down 5.430e-06 2800/3 -8.963425 0.362864 2819.387355 15.076897 -5181.358541 -0.00000326 down 1.230e-06 2800/4 -9.038195 0.363409 2823.621825 14.966264 -6739.660009 -0.00002344 down 5.020e-07 3200/1 -8.783743 0.410153 3186.815070 15.652574 113.977475 0.00000523 up 2.160e-05 3200/2 -8.727704 0.406450 3158.044395 15.716150 404.576731 0.00001224 up 3.650e-05 3200/3 -8.923511 0.411742 3199.163630 15.377610 -12086.562546 -0.00001494 down 1.620e-06 3200/4 -8.812372 0.410512 3189.607305 15.552927 1149.741419 -0.00000001 down 1.170e-05 3300/1 -8.789712 0.428076 3326.076300 15.589838 -1107.749475 0.00000242 up 1.280e-05 3300/2 -8.681637 0.424969 3301.935625 15.917286 3903.844686 0.00000948 up 1.530e-05 3300/3 -8.830717 0.430934 3348.284625 15.617476 -6198.832806 -0.00000647 down 3.150e-06 3300/4 -8.720011 0.427474 3321.402025 15.892292 -3255.371516 0.00000332 up 2.350e-05 3400/1 -8.690667 0.435964 3387.363670 15.806502 7359.767686 0.00001463 up 7.100e-06 3400/2 -8.687272 0.431501 3352.691905 15.811615 8149.959990 0.00001724 up 2.180e-05 3400/3 -8.699744 0.427455 3321.254815 15.814657 5828.354424 0.00001352 up 8.240e-06 3400/4 -8.638887 0.430990 3348.720190 15.947491 9089.353698 0.00002149 up 2.970e-05 3600/1 -8.485423 0.461358 3584.673375 16.335606 11526.655160 0.00003235 up 3.880e-05 3600/2 -8.487128 0.454183 3528.925195 16.277994 18477.384440 0.00003514 up 9.220e-05 3600/3 -8.488200 0.467039 3628.808970 16.400247 9113.730831 0.00002716 up 6.900e-05 3600/4 -8.466276 0.459204 3567.933740 16.475841 7552.458420 0.00002725 up 8.760e-05 500/1 -9.627313 0.064652 502.335632 13.366898 1574.662448 0.00000024 up 6.500e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 17 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 | 3 | 1 | 4 3200 | 1 | 3 | 4 3300 | 0 | 4 | 4 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2824.89 K Uncertainty = 121.59 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/cost_table.out Collected 113 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 35 Total log files (incl. subruns) = 113 Total wall time = 85:54:27 Total seconds = 309267 Total GPU hours = 85.91 ==================================== === PBE correction === N rows with PBE energy = 20 MT_LMP = 2824.8919725922406 STD_LMP = 121.58692680640851 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.12552862 PBE_energy_eV_per_atom = -9.16043374 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.88979319 PBE_energy_eV_per_atom = -8.91898998 DH_LMP_raw_PBE = 0.23573543 eV/atom DH_LMP_PBE = 0.02349115 eV/atom DH_PBE = 0.02919948 eV/atom Cp_solid_PBE = 2.80295771e-04 eV/atom/K Cp_liquid_PBE = 5.15620291e-04 eV/atom/K Cp_avg_PBE = 3.97958031e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.24144376 eV/atom MT_PBE = 3511.33861558 K