======================================================================================================= 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: -2.8738322499999995 -4.9776141100000002 9.2610945400000002 3.7440000000721341E-005 -9.9552498800000002 -4.6305472700000001 11.495403880000000 -4.3319999999999999E-005 4.6305472700000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.900 10.979 12.393 99.066 85.819 86.805 In UNIT-cell, number of atoms: 6 2 total: 8 Inverse Matrix is: -3.1633333616747777E-002 1.5816288268138249E-002 7.9082955501633800E-002 -3.6527214522150631E-002 -8.2185905515410884E-002 -9.1314764711096213E-003 7.8529889111004308E-002 -3.9264944555502154E-002 1.9632472277751074E-002 In SUPER-cell, number of atoms: 66 22 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [66, 22] 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 = 2601.745113 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 = 16868.333400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -12097.697120 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 1861.302377 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 23324.067700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -4420.339795 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 21899.639100 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -819.980551 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/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 = 6608.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.8133722062075 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 30372.344600 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 3390.259830 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10835.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10792.720371939491 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 17133.836360 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -5907.059220 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 3863.855748 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10868.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10859.778260989066 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -40.238954 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2812.679548 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -4309.418896 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 6626.862018 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -13141.844870 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -5855.239340 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 6092.998900 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = 872.190165 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -627.035726 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 225.079814 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.08 K Uncertainty = 107.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.0547263793765 107.84743510036678 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.0547263793765 107.84743510036678 possibilities: current fit 0 2197.0547263793765 107.84743510036678 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 -7.001833 0.129868 1010.444845 17.107769 992.774718 -0.00000087 down 8.910e-07 1500/1 -6.912443 0.192612 1498.622960 17.436566 1402.646658 0.00000039 up 2.400e-08 2000/1 -6.806598 0.259088 2015.846360 17.743048 6324.981965 -0.00000198 down 1.240e-08 2000/2 -6.791330 0.257438 2003.004765 17.786393 5526.742735 -0.00000139 down 1.780e-07 2000/3 -6.803656 0.255545 1988.282740 17.767621 5435.571525 -0.00000169 down 4.870e-08 2000/4 -6.789396 0.256792 1997.979390 17.812215 4903.652191 -0.00000143 down 1.720e-07 2400/1 -6.507386 0.306343 2383.515170 18.951503 1916.899507 0.00001706 up 5.580e-05 2400/2 -6.488815 0.304748 2371.103420 19.144366 -3923.514875 0.00000818 up 1.010e-04 2400/3 -6.493790 0.307659 2393.752795 19.167618 -5410.902409 0.00000752 up 9.200e-05 2400/4 -6.499399 0.307350 2391.352035 19.124630 -4532.289610 0.00000504 up 5.680e-05 2800/1 -6.415461 0.358369 2788.303275 19.685418 -6151.406254 0.00000770 up 1.340e-04 500/1 -7.071304 0.063990 497.875950 16.879993 -1117.323200 -0.00000001 down 5.340e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.27 K Uncertainty = 107.54 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/cost_table.out Collected 35 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 35 Total wall time = 5:42:06 Total seconds = 20526 Total GPU hours = 5.70 ==================================== /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [66, 22] 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/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2196.70 K Uncertainty = 107.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.9991083055543 107.70104157732800 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.9991083055543 107.70104157732800 possibilities: current fit 0 2197.9991083055543 107.70104157732800 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -12090.870150 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = -1819.882217 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -3492.678521 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 454.189044 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 3205.008139 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 8 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1400 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2391.372689 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1500 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 831.709363 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1600 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 865.447879 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1700 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3175.151093 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2200 | 3 | 1 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2241.67 K Uncertainty = 52.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2241.5191554683402 52.096703332135547 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 8 0 8 2200 3 1 4 2400 0 4 4 2800 0 1 1 current fit 1 2241.5191554683402 52.096703332135547 possibilities: current fit 0 2241.5191554683402 52.096703332135547 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2300.0000000000000 K next job: 8 MD duplicate(s) at 2200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2300, 2300, 4 Adaptive temp step = 100 2300 Start running job (temp, id) 2300 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -4577.774400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2300 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -2554.208446 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2300 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -2493.199862 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2300 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -8447.924779 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 5048.929630 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -3410.624564 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 8 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1400 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 5632.413950 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -19690.916200 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -8057.991560 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = 944.349450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1500 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 887.305270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1600 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 229.791950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1700 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = -1905.990989 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2200 | 5 | 3 | 8 2300 | 2 | 2 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2259.37 K Uncertainty = 55.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2259.4887965432013 55.193813675282321 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 8 0 8 2200 5 3 8 2300 2 2 4 2400 0 4 4 2800 0 1 1 current fit 1 2259.4887965432013 55.193813675282321 possibilities: current fit 1 2259.3516481518000 55.264026374121428 possibilities: 500.00000000000000 2 0 2 1 2259.1492350086764 55.024172387957847 1000.0000000000000 2 0 2 1 2259.3675034851326 55.793807636832454 1000.0000000000000 2 0 2 1 2259.1574070130046 55.002014262327059 1500.0000000000000 2 0 2 1 2259.1257247299645 54.790563597631746 1500.0000000000000 2 0 2 1 2259.4674893373685 55.144943689124105 2000.0000000000000 16 0 16 1 2258.8552874334341 44.284791271574967 2000.0000000000000 13 3 16 1 2209.2391218238304 1816.4848298097959 2200.0000000000000 10 6 16 1 2256.1779324665677 50.558155128831359 2200.0000000000000 12 4 16 1 2281.5605209077021 50.192283860189278 2300.0000000000000 4 4 8 1 2271.0429200454009 53.763726551185258 2300.0000000000000 2 6 8 1 2229.2973437453766 35.236332434507069 2400.0000000000000 0 8 8 1 2241.5541165284922 37.361097985388959 2400.0000000000000 2 6 8 1 2303.0202744948751 86.040995554350914 2800.0000000000000 0 2 2 1 2257.0970963029577 50.951438645297905 750.00000000000000 4 0 4 1 2259.5193363247117 55.245249597967607 1250.0000000000000 4 0 4 1 2259.3316629293249 54.993447283838094 1750.0000000000000 4 0 4 1 2258.4426240280204 52.569263172556376 2100.0000000000000 3 1 4 1 2257.6515868734023 64.604442990269675 2250.0000000000000 2 2 4 1 2257.7320458231707 48.625614836774666 2350.0000000000000 1 3 4 1 2256.1970842668857 45.718686638334411 2600.0000000000000 0 4 4 1 2250.3548639985479 42.579348928223339 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2300.0000000000000 K next job: 4 MD duplicate(s) at 2300.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 8 MD duplicate(s) at 2300.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2300, 2300, 4 Adaptive temp step = 100 2300 2300, 2300, 4 Adaptive temp step = 100 2300 2400, 2400, 4 Adaptive temp step = 100 2400 2300, 2300, 8 Adaptive temp step = 100 2300 Start running job (temp, id) 2300 1400 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -3344.701877 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2300 1500 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -5973.285537 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 2 Current scale = 1.0250000000000006 Pressure = 7382.411810 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = 5071.239550 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -619.070621 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2300 1600 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 2576.035109 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2300 1700 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 1652.019867 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2200 | 5 | 3 | 8 2300 | 2 | 6 | 8 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2229.21 K Uncertainty = 35.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2229.2881699321738 35.143308803472948 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 8 0 8 2200 5 3 8 2300 2 6 8 2400 0 4 4 2800 0 1 1 current fit 1 2229.2881699321738 35.143308803472948 possibilities: current fit 1 2229.3517758164589 35.153729732471866 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 -7.001833 0.129868 1010.444845 17.107769 992.774718 -0.00000087 down 8.910e-07 1500/1 -6.912443 0.192612 1498.622960 17.436566 1402.646658 0.00000039 up 2.400e-08 2000/1 -6.806598 0.259088 2015.846360 17.743048 6324.981965 -0.00000198 down 1.240e-08 2000/2 -6.791330 0.257438 2003.004765 17.786393 5526.742735 -0.00000139 down 1.780e-07 2000/3 -6.803656 0.255545 1988.282740 17.767621 5435.571525 -0.00000169 down 4.870e-08 2000/4 -6.789396 0.256792 1997.979390 17.812215 4903.652191 -0.00000143 down 1.720e-07 2000/5 -6.791242 0.257483 2003.360275 17.793494 5539.823050 -0.00000135 down 2.340e-07 2000/6 -6.786127 0.255626 1988.909780 17.820029 5420.900245 -0.00000268 down 2.060e-07 2000/7 -6.786194 0.251661 1958.057790 17.800994 6373.053645 -0.00000076 down 2.260e-07 2000/8 -6.784826 0.254946 1983.615915 17.815781 5598.923905 -0.00000032 down 5.330e-07 2200/1 -6.670550 0.278401 2166.109100 18.430018 -4502.253601 -0.00000458 down 8.460e-08 2200/2 -6.741477 0.283207 2203.504885 18.032841 2362.566821 -0.00000311 down 1.190e-07 2200/3 -6.537174 0.279943 2178.110330 19.018199 -8111.028565 0.00000620 up 4.880e-05 2200/4 -6.732203 0.281581 2190.853070 18.081490 2351.749625 -0.00000368 down 3.930e-07 2200/5 -6.744673 0.283370 2204.772685 18.014556 3658.921613 -0.00000072 down 4.450e-08 2200/6 -6.547602 0.279364 2173.606765 18.786822 -1968.441850 0.00001474 up 7.120e-05 2200/7 -6.726806 0.287423 2236.303530 18.306418 -7088.330445 -0.00001231 down 1.130e-08 2200/8 -6.548882 0.279806 2177.043100 18.741982 153.272823 0.00001715 up 5.900e-05 2300/1 -6.729676 0.297887 2317.724075 18.030037 6203.688980 -0.00000145 down 3.370e-07 2300/2 -6.728433 0.295157 2296.483880 18.134732 1473.256160 -0.00000722 down 4.410e-07 2300/3 -6.515826 0.293336 2282.314495 18.936959 -660.125489 0.00000861 up 7.000e-05 2300/4 -6.519577 0.297898 2317.808095 19.019928 -4973.564942 0.00000599 up 7.190e-05 2300/5 -6.521292 0.292358 2274.706715 19.068477 -6208.377445 0.00000277 up 4.540e-05 2300/6 -6.511612 0.292287 2274.155825 19.001968 -2363.637786 0.00000964 up 9.710e-05 2300/7 -6.534055 0.296612 2307.806015 18.814058 252.048023 0.00001675 up 7.980e-05 2300/8 -6.522653 0.291304 2266.505985 18.998960 -4631.181470 0.00000705 up 1.040e-04 2400/1 -6.507386 0.306343 2383.515170 18.951503 1916.899507 0.00001706 up 5.580e-05 2400/2 -6.488815 0.304748 2371.103420 19.144366 -3923.514875 0.00000818 up 1.010e-04 2400/3 -6.493790 0.307659 2393.752795 19.167618 -5410.902409 0.00000752 up 9.200e-05 2400/4 -6.499399 0.307350 2391.352035 19.124630 -4532.289610 0.00000504 up 5.680e-05 2800/1 -6.415461 0.358369 2788.303275 19.685418 -6151.406254 0.00000770 up 1.340e-04 500/1 -7.071304 0.063990 497.875950 16.879993 -1117.323200 -0.00000001 down 5.340e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 18 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2200 | 5 | 3 | 8 2300 | 2 | 6 | 8 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2229.15 K Uncertainty = 35.20 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8f6ed906-ead2-44cd-960b-edb2158d5ae7/Ti6Al2/Dir_lammps/cost_table.out Collected 84 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 32 Total log files (incl. subruns) = 84 Total wall time = 14:45:43 Total seconds = 53143 Total GPU hours = 14.76 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 2229.1520882931914 STD_LMP = 35.19784533857975 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.75692854 PBE_energy_eV_per_atom = -6.75526469 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.51127070 PBE_energy_eV_per_atom = -6.53219588 DH_LMP_raw_PBE = 0.24565784 eV/atom DH_LMP_PBE = 0.20598495 eV/atom DH_PBE = 0.18339592 eV/atom Cp_solid_PBE = 2.00670541e-04 eV/atom/K Cp_liquid_PBE = 1.89859455e-04 eV/atom/K Cp_avg_PBE = 1.95264998e-04 eV/atom/K DeltaT_PBE = 203.17 K DH_raw_PBE = 0.22306881 eV/atom MT_PBE = 1984.69551133 K