======================================================================================================= 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: 2.4978715566915902E-002 2.2459344522505500E-002 -9.4474398038316387 9.4290200569705682 -4.2127057438014004E-003 -2.5022245235327700E-002 4.2328926770813001E-003 -9.4338622482560996 2.2416436009568400E-002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.447 9.429 9.434 89.949 90.272 89.697 In UNIT-cell, number of atoms: 27 32 total: 59 Inverse Matrix is: -2.8101200719876944E-004 0.10605632574508563 -4.8028625624800672E-005 -2.5164370157141773E-004 4.8253131444514223E-005 -0.10600174443014483 -0.10585012361401974 2.8052409791351192E-004 -2.5212432584706217E-004 In SUPER-cell, number of atoms: 27 32 total: 59 POSCAR_STRCT atoms = 59 Accepted radius = 11 with 59 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [27, 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 = -4879.501310 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 13238.418040 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -31779.460600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -10296.205470 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 13238.418970 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 961.645750 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 21291.044310 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -24122.297160 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -1429.996860 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 17764.636580 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -23406.713970 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -4432.902830 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/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 = 6619.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.4573900340638 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 25193.551700 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -14593.399500 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 4120.681160 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/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 = 9744.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9711.5086267292063 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: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 21112.708300 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -18624.299210 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = -2938.379328 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12776.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12745.518805461203 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = 28348.566300 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = -2745.368296 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15697.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15692.465706762792 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 70177.329620 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = 44745.665000 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = 18573.109910 New scale = 1.0625000000000007 ============================== Iteration 4 Current scale = 1.0625000000000007 Pressure = -3509.552520 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4400 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20833.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20833.142244349248 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 49178.506300 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = 22890.779970 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -2524.299830 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 0 | 1 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4567.15 K Uncertainty = 20779.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4567.1547643079994 20680.490491753710 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 4800 0 1 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 13524.079380 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -16447.963390 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = 903.555010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 7342.043740 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -22743.445480 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -10178.023530 New scale = 1.037500000000001 ============================== Iteration 4 Current scale = 1.037500000000001 Pressure = 11164.769635 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 5 Current scale = 1.040000000000001 Pressure = 2937.126290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = -280.779630 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -3456.389610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 9966.704640 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = -20134.449560 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 3 Current scale = 1.0575000000000008 Pressure = -10398.013784 New scale = 1.0525000000000009 ============================== Iteration 4 Current scale = 1.0525000000000009 Pressure = 2276.072838 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -7410.692091 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = 4938.252614 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4020.44 K Uncertainty = 429.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4019.2703519026290 430.49483309178271 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 3 4 4800 0 4 4 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = -37314.871050 Step reduced to 0.005 New scale = 1.035000000000001 ============================== Iteration 2 Current scale = 1.035000000000001 Pressure = -23431.745910 New scale = 1.0300000000000011 ============================== Iteration 3 Current scale = 1.0300000000000011 Pressure = -7754.769810 New scale = 1.0250000000000012 ============================== Iteration 4 Current scale = 1.0250000000000012 Pressure = 1569.430936 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4000, 4000, 1 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4186.99 K Uncertainty = 283.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4187.5233383152417 282.05051671188687 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 1 3 4 4800 0 4 4 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0250000000000012 ============================== Iteration 1 Current scale = 1.0250000000000012 Pressure = 18409.912360 New scale = 1.0350000000000013 ============================== Iteration 2 Current scale = 1.0350000000000013 Pressure = -16478.143290 Step reduced to 0.005 New scale = 1.0300000000000014 ============================== Iteration 3 Current scale = 1.0300000000000014 Pressure = 6919.752330 Step reduced to 0.0025 New scale = 1.0325000000000013 ============================== Iteration 4 Current scale = 1.0325000000000013 Pressure = -6414.202229 Step reduced to 0.00125 New scale = 1.0312500000000013 ============================== Iteration 5 Current scale = 1.0312500000000013 Pressure = -84.620260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0312500000000013 ============================== Iteration 1 Current scale = 1.0312500000000013 Pressure = -213.905666 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0312500000000013 ============================== Iteration 1 Current scale = 1.0312500000000013 Pressure = 288.255280 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4318.43 K Uncertainty = 106.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4318.1692502325177 107.02658212113616 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 1 3 4 4800 0 4 4 5200 0 1 1 current fit 1 4318.1692502325177 107.02658212113616 possibilities: current fit 0 4318.1692502325177 107.02658212113616 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 -9.508135 0.124626 972.392344 14.613514 739.096572 0.00000070 up 1.830e-08 1500/1 -9.441172 0.192143 1499.190805 14.791907 -1114.354137 0.00000041 up 2.710e-08 2000/1 -9.371985 0.259668 2026.046380 14.960159 2494.108937 -0.00000323 down 8.400e-09 2800/1 -9.236154 0.357278 2787.644350 15.332437 -1060.687151 0.00000133 up 2.660e-08 3600/1 -9.077656 0.459101 3582.112955 15.839227 -7915.174974 0.00000080 up 7.790e-08 4000/1 -8.972160 0.510575 3983.740490 16.225296 -12948.097885 0.00000336 up 1.450e-07 4000/2 -8.949580 0.509227 3973.219310 16.158140 -986.307430 0.00000177 up 9.660e-08 4000/3 -8.953783 0.512385 3997.866100 16.153600 -5352.264761 0.00000357 up 4.930e-08 4000/4 -8.989374 0.509026 3971.654195 16.058839 -3910.957341 0.00000196 up 4.240e-08 4400/1 -8.727146 0.550459 4294.933185 16.657311 5707.599246 0.00001869 up 5.320e-07 4400/2 -8.570076 0.544806 4250.826390 16.747497 20699.726588 0.00005862 up 1.900e-05 4400/3 -8.298089 0.561038 4377.477065 17.161301 35582.776795 0.00007589 up 9.490e-05 4400/4 -8.399140 0.546541 4264.366905 16.890502 35305.109950 0.00007468 up 2.280e-05 4800/1 -8.142351 0.611829 4773.771405 18.453520 8530.886850 0.00001907 up 1.440e-04 4800/2 -8.176166 0.616606 4811.042095 18.353142 3640.212765 0.00001196 up 1.450e-04 4800/3 -8.159762 0.615231 4800.316800 18.332578 17514.998379 0.00001292 up 1.800e-04 4800/4 -8.148416 0.610547 4763.770210 18.342329 14368.481595 0.00002153 up 1.810e-04 500/1 -9.577373 0.062309 486.161321 14.432334 2500.342104 0.00000021 up 2.810e-09 5200/1 -8.083518 0.670941 5234.991005 18.736486 17106.011428 0.00001618 up 2.560e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4318.56 K Uncertainty = 106.35 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 73 Total wall time = 7:42:18 Total seconds = 27738 Total GPU hours = 7.71 ==================================== /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [27, 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/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 1 | 3 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4318.21 K Uncertainty = 106.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4317.9128495042924 107.02758380681000 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 1 3 4 4800 0 4 4 5200 0 1 1 current fit 1 4317.9128495042924 107.02758380681000 possibilities: current fit 0 4317.9128495042924 107.02758380681000 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 8 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4200, 4200, 4 Adaptive temp step = 100 4200 Start running job (temp, id) 4200 1000 ... Using closest available scale or default: 1.0312500000000013 ============================== Iteration 1 Current scale = 1.0312500000000013 Pressure = 4011.992044 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1100 ... Using scale from current temperature folder: 1.0312500000000013 ============================== Iteration 1 Current scale = 1.0312500000000013 Pressure = 5870.598250 New scale = 1.0412500000000013 ============================== Iteration 2 Current scale = 1.0412500000000013 Pressure = -26310.819050 Step reduced to 0.005 New scale = 1.0362500000000014 ============================== Iteration 3 Current scale = 1.0362500000000014 Pressure = -12839.938650 New scale = 1.0312500000000016 ============================== Iteration 4 Current scale = 1.0312500000000016 Pressure = 4740.138650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1200 ... Using scale from current temperature folder: 1.0312500000000016 ============================== Iteration 1 Current scale = 1.0312500000000016 Pressure = 12471.370000 New scale = 1.0412500000000016 ============================== Iteration 2 Current scale = 1.0412500000000016 Pressure = -20367.115930 Step reduced to 0.005 New scale = 1.0362500000000017 ============================== Iteration 3 Current scale = 1.0362500000000017 Pressure = -2249.945090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1300 ... Using scale from current temperature folder: 1.0362500000000017 ============================== Iteration 1 Current scale = 1.0362500000000017 Pressure = 3459.081820 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 8 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1400 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = 4166.241020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1500 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = -11937.781638 Step reduced to 0.005 New scale = 1.035000000000001 ============================== Iteration 2 Current scale = 1.035000000000001 Pressure = 2644.336778 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1600 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = -4253.941760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1700 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 611.964300 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 11 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4200 | 2 | 2 | 4 4400 | 4 | 4 | 8 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4357.19 K Uncertainty = 159.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4357.0897494547335 159.13777494668787 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4200 2 2 4 4400 4 4 8 4800 0 4 4 5200 0 1 1 current fit 1 4357.0897494547335 159.13777494668787 possibilities: current fit 1 4356.7008636309238 158.17199594447271 possibilities: 500.00000000000000 2 0 2 1 4356.2422861229870 158.82608028609485 1000.0000000000000 2 0 2 1 4355.9185407501855 158.08682834096410 1000.0000000000000 2 0 2 1 4357.0148097689234 159.29341345688746 1500.0000000000000 2 0 2 1 4356.6951144169652 158.36984331659954 1500.0000000000000 2 0 2 1 4356.5713961175434 156.93707077581473 2000.0000000000000 2 0 2 1 4356.4347091449299 156.95533154071339 2000.0000000000000 2 0 2 1 4355.7523545102549 157.11453138151512 2800.0000000000000 2 0 2 1 4356.3713572862280 151.24989689236517 2800.0000000000000 2 0 2 1 4354.3760177973527 150.22202528578688 3600.0000000000000 2 0 2 1 4356.6397351288424 138.65772165363953 3600.0000000000000 2 0 2 1 4356.3071168141105 138.52818497945114 4000.0000000000000 8 0 8 1 4371.1202153297554 104.56673095458120 4000.0000000000000 6 2 8 1 4273.8494640614945 583.94458901441658 4200.0000000000000 4 4 8 1 4333.2304747357211 176.86104175012423 4200.0000000000000 6 2 8 1 4401.7241237974067 112.00693281201031 4400.0000000000000 8 8 16 1 4374.5384373371471 143.01654135832604 4400.0000000000000 4 12 16 1 4236.6995442257330 91.586128099907512 4800.0000000000000 0 8 8 1 4322.8970516617774 96.911067990801527 4800.0000000000000 2 6 8 1 4411.3223267447456 1153.5583490122026 5200.0000000000000 0 2 2 1 4344.8354711839092 129.70522383365605 750.00000000000000 4 0 4 1 4355.9681743937399 158.32126577035271 1250.0000000000000 4 0 4 1 4355.5477100526596 157.74198641056205 1750.0000000000000 4 0 4 1 4355.5695709806887 155.34655209893540 2400.0000000000000 4 0 4 1 4356.0014387973360 147.65706631239286 3200.0000000000000 4 0 4 1 4354.4961190305039 131.11705718914476 3800.0000000000000 4 0 4 1 4360.5365535386418 110.64605576787268 4100.0000000000000 3 1 4 1 4363.1419321968015 156.57455482771132 4300.0000000000000 2 2 4 1 4345.3824320468921 145.15985640679651 4600.0000000000000 1 3 4 1 4342.8296308633753 131.13161943469345 5000.0000000000000 0 4 4 1 4330.7166980773036 101.68409084731836 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 2 MD duplicate(s) at 5200.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 4200, 4200, 4 Adaptive temp step = 100 4200 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 5200, 5200, 2 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1100 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -7227.571720 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = 4739.592530 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4200 | 2 | 2 | 4 4400 | 4 | 4 | 8 4800 | 0 | 4 | 4 5200 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4344.19 K Uncertainty = 130.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4345.4373931694809 130.20217674545930 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4200 2 2 4 4400 4 4 8 4800 0 4 4 5200 0 2 2 current fit 1 4345.4373931694809 130.20217674545930 possibilities: current fit 1 4344.4258547092404 130.27556070739382 possibilities: 500.00000000000000 2 0 2 1 4344.7916648148812 130.25495692668915 1000.0000000000000 2 0 2 1 4344.1753553286608 129.96788717844188 1000.0000000000000 2 0 2 1 4344.5456022633171 130.19222626599105 1500.0000000000000 2 0 2 1 4345.1725765284000 130.25414560124113 1500.0000000000000 2 0 2 1 4344.4662895563970 130.29658795406445 2000.0000000000000 2 0 2 1 4344.2651150226611 129.78628775210302 2000.0000000000000 2 0 2 1 4345.0397734817625 129.71059671904442 2800.0000000000000 2 0 2 1 4345.0646702442327 127.53103773135446 2800.0000000000000 2 0 2 1 4345.3564129015476 127.23679238466804 3600.0000000000000 2 0 2 1 4347.0378616951057 120.93314538126364 3600.0000000000000 2 0 2 1 4347.8350046585838 120.60551102366459 4000.0000000000000 8 0 8 1 4365.7197052558768 97.404475664302581 4000.0000000000000 6 2 8 1 4304.5201429255840 244.08239372549610 4200.0000000000000 4 4 8 1 4317.2226942399029 135.92394423069078 4200.0000000000000 6 2 8 1 4393.6637656976845 98.728726900056486 4400.0000000000000 8 8 16 1 4364.2855002250053 115.73100938383267 4400.0000000000000 4 12 16 1 4237.5497511046406 90.012364414974243 4800.0000000000000 0 8 8 1 4322.5484519429465 94.797138157688025 4800.0000000000000 2 6 8 1 4456.0109744502170 324.82456246123837 5200.0000000000000 0 4 4 1 4336.8645329600768 111.14749595525235 750.00000000000000 4 0 4 1 4344.6931414582223 129.97471220414334 1250.0000000000000 4 0 4 1 4344.9004315101847 129.81296900149997 1750.0000000000000 4 0 4 1 4344.6229632673421 129.20828893741182 2400.0000000000000 4 0 4 1 4345.2762582322066 127.27493700452845 3200.0000000000000 4 0 4 1 4347.0082207392470 118.39538749902609 3800.0000000000000 4 0 4 1 4355.8200277848491 102.91905944447312 4100.0000000000000 3 1 4 1 4348.1696916078754 124.77260422213392 4300.0000000000000 2 2 4 1 4335.2311187716214 119.29461233156368 4600.0000000000000 1 3 4 1 4339.8430905815421 119.82251989194040 5000.0000000000000 0 4 4 1 4329.6581591762042 99.119744715168693 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 2 MD duplicate(s) at 3600.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 4200, 4200, 4 Adaptive temp step = 100 4200 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 3600, 3600, 2 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = 13905.845710 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = -17848.038810 Step reduced to 0.005 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = -6147.415358 New scale = 1.0225000000000009 ============================== Iteration 4 Current scale = 1.0225000000000009 Pressure = 14209.470460 Step reduced to 0.0025 New scale = 1.0250000000000008 ============================== Iteration 5 Current scale = 1.0250000000000008 Pressure = 5605.059090 New scale = 1.0275000000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 12 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 | 2 | 0 | 2 4000 | 4 | 0 | 4 4200 | 2 | 2 | 4 4400 | 4 | 4 | 8 4800 | 0 | 4 | 4 5200 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4347.52 K Uncertainty = 121.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4348.1321284994774 121.54531776448465 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 0 2 4000 4 0 4 4200 2 2 4 4400 4 4 8 4800 0 4 4 5200 0 2 2 current fit 1 4348.1321284994774 121.54531776448465 possibilities: current fit 1 4347.4958346917410 120.32122693176599 possibilities: 500.00000000000000 2 0 2 1 4347.8526348590167 121.52296855663447 1000.0000000000000 2 0 2 1 4347.8427839316064 121.88685539852762 1000.0000000000000 2 0 2 1 4347.4983502719424 120.69879632417759 1500.0000000000000 2 0 2 1 4347.4420985170718 120.65755908998943 1500.0000000000000 2 0 2 1 4348.2588059295531 121.37660757396671 2000.0000000000000 2 0 2 1 4347.4402699650755 121.49812749239442 2000.0000000000000 2 0 2 1 4347.9966465388989 120.24592025398452 2800.0000000000000 2 0 2 1 4347.2105983778956 119.67392420422854 2800.0000000000000 2 0 2 1 4347.5596917344401 119.73590233539403 3600.0000000000000 4 0 4 1 4350.3593433929163 112.02574819072827 3600.0000000000000 4 0 4 1 4349.1802994759819 111.59032805118686 4000.0000000000000 8 0 8 1 4365.6792683379254 95.821705690908999 4000.0000000000000 6 2 8 1 4304.1220707210841 195.10073420890819 4200.0000000000000 4 4 8 1 4319.3718101383056 122.76129181651356 4200.0000000000000 6 2 8 1 4393.2015420542584 96.772687846644885 4400.0000000000000 8 8 16 1 4366.6093632957445 105.95403175137582 4400.0000000000000 4 12 16 1 4242.0515388219601 83.066348533332274 4800.0000000000000 0 8 8 1 4325.5662345109477 91.494132646871194 4800.0000000000000 2 6 8 1 4444.5746052251015 238.10363472647671 5200.0000000000000 0 4 4 1 4339.5424745275068 107.05933575208292 750.00000000000000 4 0 4 1 4347.5294779341039 121.07765617118615 1250.0000000000000 4 0 4 1 4348.3823547388383 120.26995631605323 1750.0000000000000 4 0 4 1 4347.7030952444838 120.48124326464651 2400.0000000000000 4 0 4 1 4348.0775310170393 121.10626749387062 3200.0000000000000 4 0 4 1 4348.5945974353281 113.37868351658999 3800.0000000000000 4 0 4 1 4355.9381402696790 101.22823145020809 4100.0000000000000 3 1 4 1 4348.3263002587255 118.18913333892364 4300.0000000000000 2 2 4 1 4337.8881079197663 110.95759564526280 4600.0000000000000 1 3 4 1 4345.2859649023030 112.56087340251146 5000.0000000000000 0 4 4 1 4332.0544429726715 95.669911068338891 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 8 MD duplicate(s) at 4800.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 4200, 4200, 4 Adaptive temp step = 100 4200 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4800, 4800, 8 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1400 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 15692.079600 New scale = 1.057500000000001 ============================== Iteration 2 Current scale = 1.057500000000001 Pressure = -8861.568505 Step reduced to 0.005 New scale = 1.052500000000001 ============================== Iteration 3 Current scale = 1.052500000000001 Pressure = 6458.892310 Step reduced to 0.0025 New scale = 1.055000000000001 ============================== Iteration 4 Current scale = 1.055000000000001 Pressure = -3903.547276 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1500 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = 1629.954300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1600 ... Using scale from current temperature folder: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = -8865.194040 Step reduced to 0.005 New scale = 1.0500000000000012 ============================== Iteration 2 Current scale = 1.0500000000000012 Pressure = 2730.247760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1700 ... Using scale from current temperature folder: 1.0500000000000012 ============================== Iteration 1 Current scale = 1.0500000000000012 Pressure = 14392.210140 New scale = 1.0600000000000012 ============================== Iteration 2 Current scale = 1.0600000000000012 Pressure = -32728.166484 Step reduced to 0.005 New scale = 1.0550000000000013 ============================== Iteration 3 Current scale = 1.0550000000000013 Pressure = -5181.505789 New scale = 1.0500000000000014 ============================== Iteration 4 Current scale = 1.0500000000000014 Pressure = 4126.461420 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/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 2800 | 1 | 0 | 1 3600 | 2 | 0 | 2 4000 | 4 | 0 | 4 4200 | 2 | 2 | 4 4400 | 4 | 4 | 8 4800 | 0 | 8 | 8 5200 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4324.57 K Uncertainty = 91.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4324.9036520788368 91.672947044477667 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 0 2 4000 4 0 4 4200 2 2 4 4400 4 4 8 4800 0 8 8 5200 0 2 2 current fit 1 4324.9036520788368 91.672947044477667 possibilities: current fit 1 4324.7055150650776 91.631127521602679 possibilities: 500.00000000000000 2 0 2 1 4325.8323386130724 91.386742128531040 1000.0000000000000 2 0 2 1 4324.9221706478202 91.754722817038058 1000.0000000000000 2 0 2 1 4325.4335983616511 91.368834263242761 1500.0000000000000 2 0 2 1 4325.4203624735264 91.501060211822661 1500.0000000000000 2 0 2 1 4325.5178804696907 91.739437976823126 2000.0000000000000 2 0 2 1 4324.6087340174536 91.334163749250635 2000.0000000000000 2 0 2 1 4324.9248411743520 91.220471780081567 2800.0000000000000 2 0 2 1 4325.4067590891236 91.373892845006594 2800.0000000000000 2 0 2 1 4325.5354457655558 91.470836376987236 3600.0000000000000 4 0 4 1 4328.2751911964115 88.108918507444201 3600.0000000000000 4 0 4 1 4328.3199775562935 88.269370447415724 4000.0000000000000 8 0 8 1 4344.8633931654595 76.048068984135313 4000.0000000000000 6 2 8 1 4251.8657754606756 117.79845260133146 4200.0000000000000 4 4 8 1 4295.5871935605555 89.627814582170814 4200.0000000000000 6 2 8 1 4368.8117254842437 71.634245073801779 4400.0000000000000 8 8 16 1 4349.5559942886539 78.820822227230522 4400.0000000000000 4 12 16 1 4245.2988883711059 76.047799944543229 4800.0000000000000 0 16 16 1 4314.3728058260658 77.536975713365919 4800.0000000000000 4 12 16 1 4404.1420557843776 168.12324543456407 5200.0000000000000 0 4 4 1 4323.6377169621383 88.825883899908789 750.00000000000000 4 0 4 1 4325.3294770143275 91.205983097394068 1250.0000000000000 4 0 4 1 4324.5283920303691 92.251133246478801 1750.0000000000000 4 0 4 1 4325.1786579359141 91.646550854711506 2400.0000000000000 4 0 4 1 4325.8006661728887 91.669835079034584 3200.0000000000000 4 0 4 1 4326.5972046296356 89.780108876636902 3800.0000000000000 4 0 4 1 4334.5453887206259 81.657215359902580 4100.0000000000000 3 1 4 1 4318.1562413193560 86.829870780120473 4300.0000000000000 2 2 4 1 4318.8325705525485 82.699946587017308 4600.0000000000000 1 3 4 1 4331.3710913224677 92.966697158408167 5000.0000000000000 0 4 4 1 4321.9211718323550 84.520893132121373 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 8 MD duplicate(s) at 4200.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 4200, 4200, 4 Adaptive temp step = 100 4200 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4200, 4200, 8 Adaptive temp step = 100 4200 Start running job (temp, id) 4200 1400 ... Using scale from current temperature folder: 1.0362500000000017 ============================== Iteration 1 Current scale = 1.0362500000000017 Pressure = -7896.374208 Step reduced to 0.005 New scale = 1.0312500000000018 ============================== Iteration 2 Current scale = 1.0312500000000018 Pressure = 7989.876810 Step reduced to 0.0025 New scale = 1.0337500000000017 ============================== Iteration 3 Current scale = 1.0337500000000017 Pressure = -913.368345 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1500 ... Using scale from current temperature folder: 1.0337500000000017 ============================== Iteration 1 Current scale = 1.0337500000000017 Pressure = 7548.982920 New scale = 1.0437500000000017 ============================== Iteration 2 Current scale = 1.0437500000000017 Pressure = -26103.626080 Step reduced to 0.005 New scale = 1.0387500000000018 ============================== Iteration 3 Current scale = 1.0387500000000018 Pressure = -11891.863198 New scale = 1.033750000000002 ============================== Iteration 4 Current scale = 1.033750000000002 Pressure = 7631.239200 Step reduced to 0.0025 New scale = 1.036250000000002 ============================== Iteration 5 Current scale = 1.036250000000002 Pressure = -629.145440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1600 ... Using scale from current temperature folder: 1.036250000000002 ============================== Iteration 1 Current scale = 1.036250000000002 Pressure = 7651.834163 New scale = 1.046250000000002 ============================== Iteration 2 Current scale = 1.046250000000002 Pressure = -15332.631330 Step reduced to 0.005 New scale = 1.041250000000002 ============================== Iteration 3 Current scale = 1.041250000000002 Pressure = -3158.179320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1700 ... Using scale from current temperature folder: 1.041250000000002 ============================== Iteration 1 Current scale = 1.041250000000002 Pressure = -6761.748310 Step reduced to 0.005 New scale = 1.0362500000000021 ============================== Iteration 2 Current scale = 1.0362500000000021 Pressure = 2186.536600 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 37 folders Wrote phase_pred.csv Label counts: solid = 20 liquid = 17 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 | 2 | 0 | 2 4000 | 4 | 0 | 4 4200 | 5 | 3 | 8 4400 | 4 | 4 | 8 4800 | 0 | 8 | 8 5200 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4334.37 K Uncertainty = 80.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4335.3819834356673 79.915094821655913 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 0 2 4000 4 0 4 4200 5 3 8 4400 4 4 8 4800 0 8 8 5200 0 2 2 current fit 1 4335.3819834356673 79.915094821655913 possibilities: current fit 1 4335.0462859648524 80.144540541967615 possibilities: 500.00000000000000 2 0 2 1 4334.8436108271062 80.267089031832825 1000.0000000000000 2 0 2 1 4335.1495022019180 80.274261572081542 1000.0000000000000 2 0 2 1 4335.2212452223375 80.095513472839158 1500.0000000000000 2 0 2 1 4335.1598648722056 80.260418319758855 1500.0000000000000 2 0 2 1 4335.0540153422453 79.864046469054614 2000.0000000000000 2 0 2 1 4334.8408007185326 79.994343651589048 2000.0000000000000 2 0 2 1 4335.2504703520508 80.806919292889347 2800.0000000000000 2 0 2 1 4335.1073156015800 80.295006231672090 2800.0000000000000 2 0 2 1 4335.2171285419272 80.357228455972404 3600.0000000000000 4 0 4 1 4335.9128848643832 78.241365352716258 3600.0000000000000 4 0 4 1 4336.0752788051705 78.351398549292057 4000.0000000000000 8 0 8 1 4346.7104447947422 70.947719447869446 4000.0000000000000 6 2 8 1 4285.3076951741741 104.73076940717934 4200.0000000000000 10 6 16 1 4321.3645358644126 73.044507512980488 4200.0000000000000 12 4 16 1 4365.7140046223249 67.268598934025178 4400.0000000000000 8 8 16 1 4354.9420756605487 71.292555021513408 4400.0000000000000 5 11 16 1 4284.1537846250885 62.820357673499743 4800.0000000000000 0 16 16 1 4321.0357446031048 66.416287987516156 4800.0000000000000 4 12 16 1 4429.9663118126718 142.58799819019976 5200.0000000000000 0 4 4 1 4333.3977840148118 77.526128475701000 750.00000000000000 4 0 4 1 4334.7863919636366 80.479270196794985 1250.0000000000000 4 0 4 1 4334.7372119052579 80.328879824156246 1750.0000000000000 4 0 4 1 4334.1817386806360 80.271759883655918 2400.0000000000000 4 0 4 1 4334.9909426121776 80.274674734549336 3200.0000000000000 4 0 4 1 4335.2771668825226 79.407734746194592 3800.0000000000000 4 0 4 1 4339.9494346822248 74.263406540851364 4100.0000000000000 3 1 4 1 4328.8656825246517 78.976669153197520 4300.0000000000000 2 2 4 1 4328.2450588561487 73.556549824949087 4600.0000000000000 1 3 4 1 4342.6771068475273 80.033533664665654 5000.0000000000000 0 4 4 1 4330.0366577336245 73.550158628204599 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 4200, 4200, 4 Adaptive temp step = 100 4200 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4000, 4000, 8 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1400 ... Using scale from current temperature folder: 1.0312500000000013 ============================== Iteration 1 Current scale = 1.0312500000000013 Pressure = -264.752350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1500 ... Using scale from current temperature folder: 1.0312500000000013 ============================== Iteration 1 Current scale = 1.0312500000000013 Pressure = -11756.734136 Step reduced to 0.005 New scale = 1.0262500000000014 ============================== Iteration 2 Current scale = 1.0262500000000014 Pressure = 7848.569230 Step reduced to 0.0025 New scale = 1.0287500000000014 ============================== Iteration 3 Current scale = 1.0287500000000014 Pressure = -1887.687130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1600 ... Using scale from current temperature folder: 1.0287500000000014 ============================== Iteration 1 Current scale = 1.0287500000000014 Pressure = 7407.149160 New scale = 1.0387500000000014 ============================== Iteration 2 Current scale = 1.0387500000000014 Pressure = -25246.611660 Step reduced to 0.005 New scale = 1.0337500000000015 ============================== Iteration 3 Current scale = 1.0337500000000015 Pressure = -15521.267490 New scale = 1.0287500000000016 ============================== Iteration 4 Current scale = 1.0287500000000016 Pressure = 8081.075740 Step reduced to 0.0025 New scale = 1.0312500000000016 ============================== Iteration 5 Current scale = 1.0312500000000016 Pressure = -4290.556830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1700 ... Using scale from current temperature folder: 1.0312500000000016 ============================== Iteration 1 Current scale = 1.0312500000000016 Pressure = -8504.750570 Step reduced to 0.005 New scale = 1.0262500000000017 ============================== Iteration 2 Current scale = 1.0262500000000017 Pressure = 7804.512810 Step reduced to 0.0025 New scale = 1.0287500000000016 ============================== Iteration 3 Current scale = 1.0287500000000016 Pressure = -983.867364 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 41 folders Wrote phase_pred.csv Label counts: solid = 24 liquid = 17 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 | 2 | 0 | 2 4000 | 8 | 0 | 8 4200 | 5 | 3 | 8 4400 | 4 | 4 | 8 4800 | 0 | 8 | 8 5200 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4346.30 K Uncertainty = 70.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4346.4964429135298 71.097048956682031 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 0 2 4000 8 0 8 4200 5 3 8 4400 4 4 8 4800 0 8 8 5200 0 2 2 current fit 1 4346.4964429135298 71.097048956682031 possibilities: current fit 1 4346.6478935080086 71.356823881292300 possibilities: 500.00000000000000 2 0 2 1 4345.9314549712763 70.994454334750458 1000.0000000000000 2 0 2 1 4346.5529310707889 71.138196535457084 1000.0000000000000 2 0 2 1 4346.4235258027265 71.126197277850252 1500.0000000000000 2 0 2 1 4346.4998467757632 71.276328495022497 1500.0000000000000 2 0 2 1 4346.7160133006082 71.539944345863617 2000.0000000000000 2 0 2 1 4346.8191024588514 71.408125283029378 2000.0000000000000 2 0 2 1 4346.3632029820465 71.496127254921333 2800.0000000000000 2 0 2 1 4346.6134187660455 71.125859374105247 2800.0000000000000 2 0 2 1 4346.5433683453048 71.164601288404938 3600.0000000000000 4 0 4 1 4346.3134989700875 70.482012235925879 3600.0000000000000 4 0 4 1 4346.9493036994745 70.912925975582112 4000.0000000000000 16 0 16 1 4355.1707529772411 64.445074162832697 4000.0000000000000 13 3 16 1 4306.0774014896324 89.444228896612515 4200.0000000000000 10 6 16 1 4328.6258412338630 66.144857122662373 4200.0000000000000 12 4 16 1 4367.6710567872606 63.866208511397055 4400.0000000000000 8 8 16 1 4364.6757181616213 62.375578271997348 4400.0000000000000 5 11 16 1 4297.3655783812037 52.111811204964972 4800.0000000000000 0 16 16 1 4331.2759589566504 60.009700862579535 4800.0000000000000 4 12 16 1 4463.0804593279981 112.79806275034011 5200.0000000000000 0 4 4 1 4344.9497382329755 69.791160221151301 750.00000000000000 4 0 4 1 4346.9133468939517 71.028653029550156 1250.0000000000000 4 0 4 1 4346.3559431821905 71.068207659242177 1750.0000000000000 4 0 4 1 4346.6793898705719 70.837033582927560 2400.0000000000000 4 0 4 1 4346.4496770378837 71.075783135650695 3200.0000000000000 4 0 4 1 4346.5451561572081 71.072108629707387 3800.0000000000000 4 0 4 1 4347.8043734969106 69.105586649052540 4100.0000000000000 3 1 4 1 4338.7608754857938 72.121081586971144 4300.0000000000000 2 2 4 1 4338.5096818390530 65.115492905155847 4600.0000000000000 1 3 4 1 4356.7833160051041 69.772726748144621 5000.0000000000000 0 4 4 1 4341.3011288035568 66.707652394926185 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 16 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 4200, 4200, 4 Adaptive temp step = 100 4200 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4400, 4400, 16 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1800 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = -6133.398950 Step reduced to 0.005 New scale = 1.0300000000000011 ============================== Iteration 2 Current scale = 1.0300000000000011 Pressure = 13945.929110 Step reduced to 0.0025 New scale = 1.032500000000001 ============================== Iteration 3 Current scale = 1.032500000000001 Pressure = 3781.054400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1900 ... Using scale from current temperature folder: 1.032500000000001 ============================== Iteration 1 Current scale = 1.032500000000001 Pressure = 21385.384060 New scale = 1.042500000000001 ============================== Iteration 2 Current scale = 1.042500000000001 Pressure = -6399.248558 Step reduced to 0.005 New scale = 1.0375000000000012 ============================== Iteration 3 Current scale = 1.0375000000000012 Pressure = 8485.962727 Step reduced to 0.0025 New scale = 1.0400000000000011 ============================== Iteration 4 Current scale = 1.0400000000000011 Pressure = 699.091780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2000 ... Using scale from current temperature folder: 1.0400000000000011 ============================== Iteration 1 Current scale = 1.0400000000000011 Pressure = 7125.685590 New scale = 1.0500000000000012 ============================== Iteration 2 Current scale = 1.0500000000000012 Pressure = -15055.022620 Step reduced to 0.005 New scale = 1.0450000000000013 ============================== Iteration 3 Current scale = 1.0450000000000013 Pressure = -9361.558572 New scale = 1.0400000000000014 ============================== Iteration 4 Current scale = 1.0400000000000014 Pressure = 1834.387450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2100 ... Using scale from current temperature folder: 1.0400000000000014 ============================== Iteration 1 Current scale = 1.0400000000000014 Pressure = 220.076230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2200 ... Using scale from current temperature folder: 1.0400000000000014 ============================== Iteration 1 Current scale = 1.0400000000000014 Pressure = -1209.545461 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2300 ... Using scale from current temperature folder: 1.0400000000000014 ============================== Iteration 1 Current scale = 1.0400000000000014 Pressure = 5644.572010 New scale = 1.0500000000000014 ============================== Iteration 2 Current scale = 1.0500000000000014 Pressure = -26272.797540 Step reduced to 0.005 New scale = 1.0450000000000015 ============================== Iteration 3 Current scale = 1.0450000000000015 Pressure = -14427.573500 New scale = 1.0400000000000016 ============================== Iteration 4 Current scale = 1.0400000000000016 Pressure = -23967.868640 New scale = 1.0350000000000017 ============================== Iteration 5 Current scale = 1.0350000000000017 Pressure = 7053.034710 Step reduced to 0.0025 New scale = 1.0375000000000016 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2400 ... Using scale from current temperature folder: 1.0375000000000016 ============================== Iteration 1 Current scale = 1.0375000000000016 Pressure = 11315.420600 New scale = 1.0475000000000017 ============================== Iteration 2 Current scale = 1.0475000000000017 Pressure = -9241.067560 Step reduced to 0.005 New scale = 1.0425000000000018 ============================== Iteration 3 Current scale = 1.0425000000000018 Pressure = 242.342699 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2500 ... Using scale from current temperature folder: 1.0425000000000018 ============================== Iteration 1 Current scale = 1.0425000000000018 Pressure = -8995.135190 Step reduced to 0.005 New scale = 1.0375000000000019 ============================== Iteration 2 Current scale = 1.0375000000000019 Pressure = 2475.415020 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 49 folders Wrote phase_pred.csv Label counts: solid = 25 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 2800 | 1 | 0 | 1 3600 | 2 | 0 | 2 4000 | 8 | 0 | 8 4200 | 5 | 3 | 8 4400 | 5 | 11 | 16 4800 | 0 | 8 | 8 5200 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4297.57 K Uncertainty = 51.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4297.4445880494168 52.471601739711119 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 0 2 4000 8 0 8 4200 5 3 8 4400 5 11 16 4800 0 8 8 5200 0 2 2 current fit 1 4297.4445880494168 52.471601739711119 possibilities: current fit 1 4297.3724602020693 52.307408953349899 possibilities: 500.00000000000000 2 0 2 1 4297.6306637341922 52.214193194483165 1000.0000000000000 2 0 2 1 4297.5554052549842 52.109180947039675 1000.0000000000000 2 0 2 1 4297.6680682205606 51.928220440871037 1500.0000000000000 2 0 2 1 4297.6551598341302 52.003930020038574 1500.0000000000000 2 0 2 1 4297.5102358469812 52.012629071046632 2000.0000000000000 2 0 2 1 4297.6765929270659 52.174241447018247 2000.0000000000000 2 0 2 1 4297.5799053328492 52.243422455921177 2800.0000000000000 2 0 2 1 4297.5970860174521 52.151608210656860 2800.0000000000000 2 0 2 1 4297.8167235070887 52.314730230975066 3600.0000000000000 4 0 4 1 4297.8035056720591 51.716628332283733 3600.0000000000000 4 0 4 1 4297.8414303715335 51.709645149504539 4000.0000000000000 16 0 16 1 4308.3554117595186 45.066213399521246 4000.0000000000000 13 3 16 1 4251.2895597596726 65.553135778169192 4200.0000000000000 10 6 16 1 4288.4911946804341 47.518265552378423 4200.0000000000000 10 6 16 1 4288.5696578776924 47.508663291923853 4800.0000000000000 0 16 16 1 4294.5680294670537 48.615280336133992 4800.0000000000000 2 14 16 1 4318.6443021587083 72.090613787927495 5200.0000000000000 0 4 4 1 4297.4994702222684 51.781876460523577 750.00000000000000 4 0 4 1 4297.4781896337454 52.229743146481560 1250.0000000000000 4 0 4 1 4297.8636153593716 52.095936146483403 1750.0000000000000 4 0 4 1 4297.5255071245720 52.092027661527915 2400.0000000000000 4 0 4 1 4297.3909018908098 52.109748606114600 3200.0000000000000 4 0 4 1 4297.5134308705865 52.094880257495184 3800.0000000000000 4 0 4 1 4299.7046699470357 50.314024591336867 4100.0000000000000 3 1 4 1 4290.0719695585049 51.960872110679276 4300.0000000000000 1 3 4 1 4279.3905235799548 49.223267986458119 4600.0000000000000 0 4 4 1 4292.3693402406516 48.264414057810797 5000.0000000000000 0 4 4 1 4296.9959505994848 51.202244450701272 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4200, 4200, 4 Adaptive temp step = 100 4200 4200, 4200, 4 Adaptive temp step = 100 4200 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4600, 4600, 4 Adaptive temp step = 100 4600 Start running job (temp, id) 4600 1000 ... Using closest available scale or default: 1.0375000000000019 ============================== Iteration 1 Current scale = 1.0375000000000019 Pressure = 7454.191520 New scale = 1.0475000000000019 ============================== Iteration 2 Current scale = 1.0475000000000019 Pressure = -19210.417830 Step reduced to 0.005 New scale = 1.042500000000002 ============================== Iteration 3 Current scale = 1.042500000000002 Pressure = -1155.941516 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1100 ... Using scale from current temperature folder: 1.042500000000002 ============================== Iteration 1 Current scale = 1.042500000000002 Pressure = 4171.255390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1200 ... Using scale from current temperature folder: 1.042500000000002 ============================== Iteration 1 Current scale = 1.042500000000002 Pressure = 1670.956630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1300 ... Using scale from current temperature folder: 1.042500000000002 ============================== Iteration 1 Current scale = 1.042500000000002 Pressure = 16516.388110 New scale = 1.052500000000002 ============================== Iteration 2 Current scale = 1.052500000000002 Pressure = -2267.549790 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 53 folders Wrote phase_pred.csv Label counts: solid = 25 liquid = 28 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 | 2 | 0 | 2 4000 | 8 | 0 | 8 4200 | 5 | 3 | 8 4400 | 5 | 11 | 16 4600 | 0 | 4 | 4 4800 | 0 | 8 | 8 5200 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4292.49 K Uncertainty = 48.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4292.3319927535995 48.433520552768094 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 0 2 4000 8 0 8 4200 5 3 8 4400 5 11 16 4600 0 4 4 4800 0 8 8 5200 0 2 2 current fit 1 4292.3319927535995 48.433520552768094 possibilities: current fit 1 4292.2406865092216 48.298032980644358 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 -9.508135 0.124626 972.392344 14.613514 739.096572 0.00000070 up 1.830e-08 1500/1 -9.441172 0.192143 1499.190805 14.791907 -1114.354137 0.00000041 up 2.710e-08 2000/1 -9.371985 0.259668 2026.046380 14.960159 2494.108937 -0.00000323 down 8.400e-09 2800/1 -9.236154 0.357278 2787.644350 15.332437 -1060.687151 0.00000133 up 2.660e-08 3600/1 -9.077656 0.459101 3582.112955 15.839227 -7915.174974 0.00000080 up 7.790e-08 3600/2 -9.037715 0.467648 3648.802395 15.984665 -7332.619342 0.00000228 up 1.250e-07 4000/1 -8.972160 0.510575 3983.740490 16.225296 -12948.097885 0.00000336 up 1.450e-07 4000/2 -8.949580 0.509227 3973.219310 16.158140 -986.307430 0.00000177 up 9.660e-08 4000/3 -8.953783 0.512385 3997.866100 16.153600 -5352.264761 0.00000357 up 4.930e-08 4000/4 -8.989374 0.509026 3971.654195 16.058839 -3910.957341 0.00000196 up 4.240e-08 4000/5 -9.003734 0.505244 3942.147525 16.035874 -2092.271246 -0.00000021 down 2.160e-07 4000/6 -8.929619 0.518241 4043.553000 16.357096 -14073.756684 0.00000033 up 1.280e-07 4000/7 -8.916216 0.522854 4079.545185 16.105699 7028.788265 0.00001398 up 1.600e-07 4000/8 -8.971515 0.514204 4012.052590 16.081182 3238.391804 0.00000922 up 3.160e-08 4200/1 -8.825390 0.537698 4195.367515 16.554157 -6932.679468 0.00000860 up 1.070e-07 4200/2 -8.436714 0.527341 4114.559050 16.907036 25240.320565 0.00008364 up 5.690e-05 4200/3 -8.327594 0.528855 4126.373315 17.040982 30961.353700 0.00008170 up 7.730e-05 4200/4 -8.619411 0.520012 4057.372745 16.692622 18515.157370 0.00004220 up 1.310e-06 4200/5 -8.847738 0.535697 4179.753445 16.512088 -10841.158738 0.00000242 up 2.790e-07 4200/6 -8.786017 0.534113 4167.397450 16.587093 525.404227 0.00000904 up 2.970e-07 4200/7 -8.638021 0.525955 4103.745765 16.789549 9193.204875 0.00001494 up 8.060e-06 4200/8 -8.765740 0.542139 4230.013820 16.280068 24787.174020 0.00003276 up 1.110e-06 4400/1 -8.727146 0.550459 4294.933185 16.657311 5707.599246 0.00001869 up 5.320e-07 4400/10 -8.273886 0.557277 4348.133045 17.358570 31686.376680 0.00007740 up 1.110e-04 4400/11 -8.617973 0.549794 4289.745640 16.819760 16040.822081 0.00003079 up 1.100e-06 4400/12 -8.281402 0.565950 4415.802860 17.484119 19091.790670 0.00006558 up 1.320e-04 4400/13 -8.326633 0.548354 4278.507625 17.080335 35057.791800 0.00007727 up 6.510e-05 4400/14 -8.242875 0.552180 4308.360400 17.836652 11385.064505 0.00004157 up 8.590e-05 4400/15 -8.260310 0.557527 4350.085410 17.796571 12909.009888 0.00004326 up 1.180e-04 4400/16 -8.359418 0.549624 4288.416035 17.146077 33437.980050 0.00006675 up 2.640e-05 4400/2 -8.570076 0.544806 4250.826390 16.747497 20699.726588 0.00005862 up 1.900e-05 4400/3 -8.298089 0.561038 4377.477065 17.161301 35582.776795 0.00007589 up 9.490e-05 4400/4 -8.399140 0.546541 4264.366905 16.890502 35305.109950 0.00007468 up 2.280e-05 4400/5 -8.276072 0.561867 4383.945215 17.480264 20247.051655 0.00004824 up 1.220e-04 4400/6 -8.836791 0.570478 4451.132960 16.499280 -2086.448135 0.00000314 up 2.850e-07 4400/7 -8.818875 0.566952 4423.617235 16.582757 -6588.957161 0.00001075 up 8.820e-08 4400/8 -8.650308 0.555010 4330.440865 16.735606 12306.029241 0.00003801 up 1.400e-06 4400/9 -8.455531 0.530507 4139.256330 16.899481 28739.727030 0.00006232 up 1.390e-05 4600/1 -8.245900 0.590051 4603.852585 17.589200 29122.152225 0.00004463 up 1.200e-04 4600/2 -8.236206 0.583402 4551.970200 17.566363 24319.398815 0.00005607 up 1.280e-04 4600/3 -8.204800 0.579894 4524.598800 18.062388 10422.255275 0.00001955 up 1.280e-04 4600/4 -8.219659 0.595898 4649.467265 18.140334 7533.024662 0.00001259 up 9.580e-05 4800/1 -8.142351 0.611829 4773.771405 18.453520 8530.886850 0.00001907 up 1.440e-04 4800/2 -8.176166 0.616606 4811.042095 18.353142 3640.212765 0.00001196 up 1.450e-04 4800/3 -8.159762 0.615231 4800.316800 18.332578 17514.998379 0.00001292 up 1.800e-04 4800/4 -8.148416 0.610547 4763.770210 18.342329 14368.481595 0.00002153 up 1.810e-04 4800/5 -8.160898 0.614156 4791.928295 18.362425 12519.875222 0.00001273 up 1.130e-04 4800/6 -8.159792 0.620207 4839.141240 18.380684 12210.998525 0.00001631 up 1.450e-04 4800/7 -8.165014 0.617073 4814.683735 18.445649 2079.306255 0.00001171 up 1.410e-04 4800/8 -8.152898 0.605864 4727.225540 18.351379 14236.589100 0.00001324 up 1.890e-04 500/1 -9.577373 0.062309 486.161321 14.432334 2500.342104 0.00000021 up 2.810e-09 5200/1 -8.083518 0.670941 5234.991005 18.736486 17106.011428 0.00001618 up 2.560e-04 5200/2 -8.104009 0.673644 5256.081665 18.712780 13828.431190 0.00001502 up 2.150e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/summary.out Collected 53 folders Wrote phase_pred.csv Label counts: solid = 25 liquid = 28 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 | 2 | 0 | 2 4000 | 8 | 0 | 8 4200 | 5 | 3 | 8 4400 | 5 | 11 | 16 4600 | 0 | 4 | 4 4800 | 0 | 8 | 8 5200 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4292.44 K Uncertainty = 48.57 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/fbaaa708-30fa-434c-ac9d-a00295e8c552/C27Zr32/Dir_lammps/cost_table.out Collected 194 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 53 Total log files (incl. subruns) = 194 Total wall time = 22:21:25 Total seconds = 80485 Total GPU hours = 22.36 ==================================== === PBE correction === N rows with PBE energy = 20 MT_LMP = 4292.435655855638 STD_LMP = 48.57360605636489 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.81045461 PBE_energy_eV_per_atom = -8.93752156 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.29358767 PBE_energy_eV_per_atom = -8.46017442 DH_LMP_raw_PBE = 0.51686694 eV/atom DH_LMP_PBE = 0.47303623 eV/atom DH_PBE = 0.43351643 eV/atom Cp_solid_PBE = 2.19196971e-04 eV/atom/K Cp_liquid_PBE = 2.73898470e-04 eV/atom/K Cp_avg_PBE = 2.46547721e-04 eV/atom/K DeltaT_PBE = 177.78 K DH_raw_PBE = 0.47734714 eV/atom MT_PBE = 3933.82418862 K