======================================================================================================= 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: -1.3512411599999998 7.0212667500000006 -9.5547266600000000 2.0200000001580065E-006 9.3616890000000001 5.7328388800000010 10.809941400000000 0.0000000000000000 -0.95547142999999979 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.934 10.978 10.852 92.635 92.424 85.203 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -6.3252859166133633E-003 4.7439644374600229E-003 9.1716778754961203E-002 4.3822922386370318E-002 7.3951139816837250E-002 5.4778453376857850E-003 -7.1562548025989381E-002 5.3671911019492036E-002 -8.9453185032486726E-003 In SUPER-cell, number of atoms: 78 total: 78 POSCAR_STRCT atoms = 78 Accepted radius = 11 with 78 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps ['Ta'] elements: ['Ta'] counts: [78] 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 = -6638.576070 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 15867.001660 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4437.209589 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 24049.500300 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -23702.893700 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -618.451005 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 29016.959000 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -16563.557430 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 5549.296441 Step reduced to 0.0025 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = -5626.842541 Step reduced to 0.00125 New scale = 1.00875 ============================== Iteration 5 Current scale = 1.00875 Pressure = -74.474950 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 30031.391100 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -13997.439042 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = 6374.226880 Step reduced to 0.0025 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = -4049.165640 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/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 = 6614.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.2381524917346 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: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 37390.721200 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = -4727.252610 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/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 = 9726.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9745.8780044277410 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: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 14850.822070 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -19001.469146 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -2259.971280 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14275.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14277.348087932865 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -410.980070 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13770.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13780.757110178105 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 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 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 5.109045 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -4947.560272 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -4528.177828 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 16203.977090 New scale = 1.0412500000000002 ============================== Iteration 2 Current scale = 1.0412500000000002 Pressure = -15553.743615 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = -737.921671 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = -5051.778090 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = 12111.443990 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = 2565.273620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 3688.804790 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3218.64 K Uncertainty = 2977.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3218.6442367499994 3002.1938206007922 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 8610.578630 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -27021.982340 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -9304.267980 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 8627.282020 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = 466.539530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 839.333520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = -8598.333772 Step reduced to 0.005 New scale = 1.0237500000000004 ============================== Iteration 2 Current scale = 1.0237500000000004 Pressure = 10510.801270 Step reduced to 0.0025 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = 577.997583 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3299.41 K Uncertainty = 167.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3298.0623786795454 165.58727242919221 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 0 4 4 current fit 1 3298.0623786795454 165.58727242919221 possibilities: current fit 0 3298.0623786795454 165.58727242919221 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 5551.357560 New scale = 1.0412500000000002 ============================== Iteration 2 Current scale = 1.0412500000000002 Pressure = -26540.993110 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = -8140.921543 New scale = 1.0312500000000004 ============================== Iteration 4 Current scale = 1.0312500000000004 Pressure = 5361.329620 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 5 Current scale = 1.0337500000000004 Pressure = -1857.484638 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -2554.908293 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 8146.970130 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = -20748.286810 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = -5671.897556 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = 8347.493050 Step reduced to 0.0025 New scale = 1.0362500000000006 ============================== Iteration 5 Current scale = 1.0362500000000006 Pressure = 1086.898670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = -4262.804910 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -5906.677820 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 11888.448960 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = 3246.367700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 10102.944010 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -24986.898660 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -8864.598001 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = 9553.308900 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = 1074.243162 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 6648.798020 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = -28107.699143 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 3 Current scale = 1.0362500000000006 Pressure = -11524.393120 New scale = 1.0312500000000007 ============================== Iteration 4 Current scale = 1.0312500000000007 Pressure = 6184.158125 Step reduced to 0.0025 New scale = 1.0337500000000006 ============================== Iteration 5 Current scale = 1.0337500000000006 Pressure = -2956.252970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = -11194.081480 Step reduced to 0.005 New scale = 1.0287500000000007 ============================== Iteration 2 Current scale = 1.0287500000000007 Pressure = 4477.792886 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 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 | 4 | 0 | 4 3200 | 3 | 5 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3146.06 K Uncertainty = 76.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3145.5679228329604 77.115250631687729 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 5 8 3400 0 4 4 3600 0 4 4 current fit 1 3145.5679228329604 77.115250631687729 possibilities: current fit 0 3145.5679228329604 77.115250631687729 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 -11.731020 0.128024 996.825318 18.733181 -637.946519 0.00000042 up 4.670e-08 1500/1 -11.660711 0.191173 1488.516740 19.017037 -4277.840197 0.00000114 up 1.790e-07 2000/1 -11.592157 0.255956 1992.936145 19.220789 -1043.190328 0.00000135 up 4.710e-08 2800/1 -11.472889 0.359782 2801.349440 19.424681 14724.641125 -0.00000897 down 2.030e-07 2800/2 -11.465558 0.359216 2796.947105 19.382994 20814.414650 -0.00001506 down 2.270e-07 2800/3 -11.480050 0.361534 2814.995520 19.334389 21508.932000 -0.00000858 down 1.750e-07 2800/4 -11.461263 0.361028 2811.053635 19.592749 4251.871778 -0.00002888 down 1.540e-07 3200/1 -11.371174 0.411930 3207.390975 19.762528 12742.512382 -0.00001563 down 2.990e-08 3200/2 -11.322913 0.414472 3227.185820 20.304638 -19889.063850 -0.00003151 down 1.280e-09 3200/3 -11.049508 0.408605 3181.498655 20.861045 459.678048 0.00001860 up 4.530e-05 3200/4 -11.378437 0.412668 3213.132705 19.809567 8245.068280 -0.00002002 down 4.570e-08 3200/5 -11.130523 0.409692 3189.962270 20.545889 4385.498038 0.00001299 up 1.750e-05 3200/6 -11.063849 0.412725 3213.576090 20.929525 -6683.615828 0.00000972 up 4.320e-05 3200/7 -11.095399 0.404068 3146.175045 20.537092 13174.882105 0.00001725 up 2.660e-05 3200/8 -11.071140 0.412431 3211.293790 20.850018 -3305.978741 0.00001128 up 2.280e-05 3400/1 -11.012693 0.431352 3358.616865 21.001551 722.981281 0.00001933 up 5.380e-05 3400/2 -11.023924 0.428226 3334.270385 21.065096 -5945.808827 0.00001065 up 5.220e-05 3400/3 -11.024728 0.438235 3412.206875 20.983855 -1868.613509 0.00001172 up 4.480e-05 3400/4 -11.022969 0.434261 3381.267350 21.048623 -3089.881930 0.00000770 up 6.120e-05 3600/1 -10.966466 0.456603 3555.222870 21.396720 -12481.484147 0.00001166 up 3.990e-05 3600/2 -10.981298 0.459439 3577.309235 21.124114 517.905066 0.00001965 up 4.650e-05 3600/3 -10.965369 0.470420 3662.806235 21.347375 -9318.674568 0.00000985 up 5.080e-05 3600/4 -10.975045 0.457182 3559.734455 21.309136 -10476.397744 0.00001147 up 5.250e-05 500/1 -11.796250 0.064467 501.956136 18.481927 1344.720446 -0.00000012 down 9.790e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 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 | 4 | 0 | 4 3200 | 3 | 5 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3145.78 K Uncertainty = 76.91 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/cost_table.out Collected 91 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 91 Total wall time = 10:03:10 Total seconds = 36190 Total GPU hours = 10.05 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3145.780066764887 STD_LMP = 76.91483439199355 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.35252906 PBE_energy_eV_per_atom = -11.41963886 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.09087885 PBE_energy_eV_per_atom = -11.16350363 DH_LMP_raw_PBE = 0.26165021 eV/atom DH_LMP_PBE = 0.26165021 eV/atom DH_PBE = 0.25613523 eV/atom Cp_solid_PBE = 1.58126679e-04 eV/atom/K Cp_liquid_PBE = 2.83457933e-04 eV/atom/K Cp_avg_PBE = 2.20792306e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.25613523 eV/atom MT_PBE = 3079.47427006 K