======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps ['C', 'N', 'Ti'] elements: ['C', 'N', 'Ti'] counts: [16, 16, 32] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -200850.044000 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -181604.442000 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = -160073.731000 New scale = 0.985 ============================== Iteration 4 Current scale = 0.985 Pressure = -136992.638000 New scale = 0.98 ============================== Iteration 5 Current scale = 0.98 Pressure = -108567.213900 New scale = 0.975 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.975 ============================== Iteration 1 Current scale = 0.975 Pressure = -64992.625500 Step reduced to 0.005 New scale = 0.97 ============================== Iteration 2 Current scale = 0.97 Pressure = -36825.061900 New scale = 0.965 ============================== Iteration 3 Current scale = 0.965 Pressure = -1861.758089 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.965 ============================== Iteration 1 Current scale = 0.965 Pressure = 29080.271500 New scale = 0.975 ============================== Iteration 2 Current scale = 0.975 Pressure = -39392.838800 Step reduced to 0.005 New scale = 0.97 ============================== Iteration 3 Current scale = 0.97 Pressure = -5918.910630 New scale = 0.965 ============================== Iteration 4 Current scale = 0.965 Pressure = 29076.988200 Step reduced to 0.0025 New scale = 0.9674999999999999 ============================== Iteration 5 Current scale = 0.9674999999999999 Pressure = 11970.732810 New scale = 0.9699999999999999 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.9699999999999999 ============================== Iteration 1 Current scale = 0.9699999999999999 Pressure = 45387.828200 New scale = 0.9799999999999999 ============================== Iteration 2 Current scale = 0.9799999999999999 Pressure = -29573.250100 Step reduced to 0.005 New scale = 0.9749999999999999 ============================== Iteration 3 Current scale = 0.9749999999999999 Pressure = -5654.117180 New scale = 0.9699999999999999 ============================== Iteration 4 Current scale = 0.9699999999999999 Pressure = 27705.688600 Step reduced to 0.0025 New scale = 0.9724999999999998 ============================== Iteration 5 Current scale = 0.9724999999999998 Pressure = 7963.939970 New scale = 0.9749999999999998 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6626.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.0464984180362 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: 0.9749999999999998 ============================== Iteration 1 Current scale = 0.9749999999999998 Pressure = 69132.716100 New scale = 0.9849999999999998 ============================== Iteration 2 Current scale = 0.9849999999999998 Pressure = -3908.836028 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/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 = 9742.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9717.5614517038921 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: 0.9849999999999998 ============================== Iteration 1 Current scale = 0.9849999999999998 Pressure = 129224.349700 New scale = 0.9949999999999998 ============================== Iteration 2 Current scale = 0.9949999999999998 Pressure = 64019.052400 New scale = 1.0049999999999997 ============================== Iteration 3 Current scale = 1.0049999999999997 Pressure = 39938.736990 New scale = 1.0149999999999997 ============================== Iteration 4 Current scale = 1.0149999999999997 Pressure = -24236.047400 Step reduced to 0.005 New scale = 1.0099999999999998 ============================== Iteration 5 Current scale = 1.0099999999999998 Pressure = 18755.750960 Step reduced to 0.0025 New scale = 1.0124999999999997 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/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 = 12733.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12772.768781453122 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: 1.0124999999999997 ============================== Iteration 1 Current scale = 1.0124999999999997 Pressure = 98720.870400 New scale = 1.0224999999999997 ============================== Iteration 2 Current scale = 1.0224999999999997 Pressure = 55278.521000 New scale = 1.0324999999999998 ============================== Iteration 3 Current scale = 1.0324999999999998 Pressure = 20231.150080 New scale = 1.0424999999999998 ============================== Iteration 4 Current scale = 1.0424999999999998 Pressure = 3626.181100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17746.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17672.189965530899 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 0 1 1 === Find next job to run === 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: 1.0424999999999998 ============================== Iteration 1 Current scale = 1.0424999999999998 Pressure = -15062.007920 Step reduced to 0.005 New scale = 1.0374999999999999 ============================== Iteration 2 Current scale = 1.0374999999999999 Pressure = -14771.311841 New scale = 1.0325 ============================== Iteration 3 Current scale = 1.0325 Pressure = 3617.552044 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17738.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17696.047069484564 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 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0124999999999997 ============================== Iteration 1 Current scale = 1.0124999999999997 Pressure = 49860.620600 New scale = 1.0224999999999997 ============================== Iteration 2 Current scale = 1.0224999999999997 Pressure = 21287.431200 New scale = 1.0324999999999998 ============================== Iteration 3 Current scale = 1.0324999999999998 Pressure = 11867.651010 New scale = 1.0424999999999998 ============================== Iteration 4 Current scale = 1.0424999999999998 Pressure = -37064.926320 Step reduced to 0.005 New scale = 1.0374999999999999 ============================== Iteration 5 Current scale = 1.0374999999999999 Pressure = -17106.754450 New scale = 1.0325 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0325 ============================== Iteration 1 Current scale = 1.0325 Pressure = -35796.407890 Step reduced to 0.005 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -28273.854220 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -3234.617030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -20873.274539 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 315.860100 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0325 ============================== Iteration 1 Current scale = 1.0325 Pressure = -26757.059840 Step reduced to 0.005 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = 9791.662887 Step reduced to 0.0025 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 29607.530500 New scale = 1.0325 ============================== Iteration 4 Current scale = 1.0325 Pressure = -2917.984370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0325 ============================== Iteration 1 Current scale = 1.0325 Pressure = -5133.439390 Step reduced to 0.005 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = 207.271015 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 47114.021400 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = 35281.828500 New scale = 1.0475 ============================== Iteration 3 Current scale = 1.0475 Pressure = 5037.691460 New scale = 1.0575 ============================== Iteration 4 Current scale = 1.0575 Pressure = -24690.107680 Step reduced to 0.005 New scale = 1.0525000000000002 ============================== Iteration 5 Current scale = 1.0525000000000002 Pressure = -823.829958 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3658.13 K Uncertainty = 298.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3656.8064546327223 296.59559421423887 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -74046.781500 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 2 Current scale = 1.0125000000000004 Pressure = -63209.485800 New scale = 1.0075000000000005 ============================== Iteration 3 Current scale = 1.0075000000000005 Pressure = -59516.369300 New scale = 1.0025000000000006 ============================== Iteration 4 Current scale = 1.0025000000000006 Pressure = -25216.652710 New scale = 0.9975000000000006 ============================== Iteration 5 Current scale = 0.9975000000000006 Pressure = 9580.772282 Step reduced to 0.0025 New scale = 1.0000000000000007 Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3669.31 K Uncertainty = 182.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3670.1775680684036 182.41261557473524 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0000000000000007 ============================== Iteration 1 Current scale = 1.0000000000000007 Pressure = -3003.397649 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0000000000000007 ============================== Iteration 1 Current scale = 1.0000000000000007 Pressure = 8521.324994 New scale = 1.0100000000000007 ============================== Iteration 2 Current scale = 1.0100000000000007 Pressure = -26959.012360 Step reduced to 0.005 New scale = 1.0050000000000008 ============================== Iteration 3 Current scale = 1.0050000000000008 Pressure = -4742.513150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0050000000000008 ============================== Iteration 1 Current scale = 1.0050000000000008 Pressure = -16392.629887 Step reduced to 0.005 New scale = 1.0000000000000009 ============================== Iteration 2 Current scale = 1.0000000000000009 Pressure = 8678.888990 Step reduced to 0.0025 New scale = 1.0025000000000008 ============================== Iteration 3 Current scale = 1.0025000000000008 Pressure = 22586.846530 New scale = 1.0050000000000008 ============================== Iteration 4 Current scale = 1.0050000000000008 Pressure = -35870.054700 Step reduced to 0.00125 New scale = 1.0037500000000008 ============================== Iteration 5 Current scale = 1.0037500000000008 Pressure = 4733.360850 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3678.91 K Uncertainty = 113.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3679.3355322970438 114.09158835619354 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 4 4 4400 0 1 1 current fit 1 3679.3355322970438 114.09158835619354 possibilities: current fit 0 3679.3355322970438 114.09158835619354 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 -9.506789 0.128370 1000.934777 10.167629 -4100.241812 0.00000028 up 5.920e-09 1500/1 -9.440368 0.195328 1523.019765 10.307111 -4103.126210 0.00000103 up 2.090e-09 2000/1 -9.367545 0.258037 2011.978535 10.458949 0.310889 0.00000028 up 2.560e-08 2800/1 -9.242794 0.358791 2797.586100 10.686077 11697.966390 -0.00000364 down 5.860e-08 3200/1 -9.138418 0.405950 3165.291485 10.883500 20461.336610 -0.00000793 down 5.950e-09 3200/2 -9.074552 0.419542 3271.273710 11.158061 -5190.646985 -0.00000989 down 1.420e-07 3200/3 -9.081714 0.403226 3144.054430 11.001257 15559.808284 -0.00000808 down 1.100e-07 3200/4 -9.186661 0.417846 3258.050205 10.811518 13383.249168 -0.00001899 down 1.930e-07 3600/1 -8.995387 0.461092 3595.248310 11.329864 -2200.907256 -0.00001759 down 1.470e-08 3600/2 -8.588152 0.451506 3520.508040 12.324445 13521.946985 0.00000974 up 2.670e-05 3600/3 -9.065987 0.466373 3636.425900 11.058007 12411.553205 -0.00002597 down 2.830e-08 3600/4 -9.004577 0.464107 3618.762785 11.318801 -2034.933210 -0.00002341 down 1.580e-07 4000/1 -8.312246 0.514904 4014.834725 13.591487 11940.283465 0.00001046 up 6.400e-05 4000/2 -8.320856 0.514564 4012.183875 13.470282 13208.875189 0.00000518 up 1.490e-04 4000/3 -8.287118 0.507917 3960.355355 13.637702 3117.085840 0.00002039 up 9.960e-05 4000/4 -8.313203 0.517095 4031.920630 13.665934 7773.373765 0.00000086 up 9.890e-05 4400/1 -8.226229 0.571626 4457.116240 13.883517 10461.812060 0.00000507 up 1.320e-04 500/1 -9.575490 0.063975 498.826211 9.913582 27181.499225 -0.00000079 down 8.260e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.53 K Uncertainty = 113.18 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/e3e154ad-0909-410e-9747-f9cc0defb26c/C16N16Ti32/Dir_lammps/cost_table.out Collected 85 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 85 Total wall time = 12:32:32 Total seconds = 45152 Total GPU hours = 12.54 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3679.5297224252554 STD_LMP = 113.17655147097942 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.08956306 PBE_energy_eV_per_atom = -9.11281873 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.35193656 PBE_energy_eV_per_atom = -8.43855941 DH_LMP_raw_PBE = 0.73762650 eV/atom DH_LMP_PBE = 0.60009251 eV/atom DH_PBE = 0.53672533 eV/atom Cp_solid_PBE = 1.67142002e-04 eV/atom/K Cp_liquid_PBE = 4.18452148e-04 eV/atom/K Cp_avg_PBE = 2.50713002e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.67425932 eV/atom MT_PBE = 3290.98726025 K