======================================================================================================= 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 -11.357743160000000 7.2914838599999996 7.5775349700000003 0.0000000000000000 7.2914868899999998 -7.5775349700000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.358 10.516 10.516 92.204 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 6.8573133495450508E-002 6.8573133495450508E-002 0.0000000000000000 6.5984532683495786E-002 -6.5984505263418494E-002 -8.8045660648660068E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -1248.914301 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 = 27538.002100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -78879.696400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -26775.959700 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 27538.002100 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 158.978066 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 = 148095.310000 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = 50560.553100 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -31445.212670 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 3739.954053 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 88258.624100 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 18461.649100 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -38123.641940 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -5163.174550 New scale = 1.0275000000000005 ============================== Iteration 5 Current scale = 1.0275000000000005 Pressure = 6132.212717 Step reduced to 0.0025 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 = 6620.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6608.9844997239443 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 47616.035000 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -4775.610180 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 = 10821.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10776.919588883715 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 28355.788900 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -37553.013380 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -1522.458250 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 = 10836.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10861.078506097005 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -3571.994688 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -12318.507920 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 2 Current scale = 1.0250000000000006 Pressure = 28520.304900 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = 14465.922900 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -4170.708890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 11051.009440 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -51866.888420 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -34921.111270 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = -448.717480 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: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -3953.879550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -2429.836910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -3487.743012 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 | 3 | 1 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2179.62 K Uncertainty = 10381.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2179.6195114000002 10467.932599316904 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 2600.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -27083.536030 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 2 Current scale = 1.0250000000000008 /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 | 3 | 1 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2179.62 K Uncertainty = 10420.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2179.6195114000002 10437.614261043062 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 2600.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -22370.347470 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 2 Current scale = 1.0250000000000008 Pressure = 6930.815909 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = -15343.411261 Step reduced to 0.00125 New scale = 1.0262500000000008 ============================== Iteration 4 Current scale = 1.0262500000000008 Pressure = 3733.019050 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -19386.691355 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = 11156.741460 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -5021.095000 Step reduced to 0.00125 New scale = 1.0312500000000007 ============================== Iteration 4 Current scale = 1.0312500000000007 Pressure = 2685.372351 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -1169.488450 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 1750 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 1 | 0 | 1 2400 | 1 | 3 | 4 2600 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2202.99 K Uncertainty = 10313.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2202.9876729000002 10322.239702450177 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 1 0 1 2400 1 3 4 2600 0 1 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -6977.827360 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 2 Current scale = 1.0250000000000008 Pressure = 28210.005000 Step reduced to 0.0025 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = 6988.260020 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = -10696.354946 Step reduced to 0.00125 New scale = 1.0287500000000007 ============================== Iteration 5 Current scale = 1.0287500000000007 Pressure = -2979.891520 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0312500000000007 ============================== Iteration 1 Current scale = 1.0312500000000007 Pressure = 15631.749840 New scale = 1.0412500000000007 ============================== Iteration 2 Current scale = 1.0412500000000007 Pressure = -40535.691380 Step reduced to 0.005 New scale = 1.0362500000000008 ============================== Iteration 3 Current scale = 1.0362500000000008 Pressure = -11092.566480 New scale = 1.0312500000000009 ============================== Iteration 4 Current scale = 1.0312500000000009 Pressure = 13173.025980 Step reduced to 0.0025 New scale = 1.0337500000000008 ============================== Iteration 5 Current scale = 1.0337500000000008 Pressure = -12144.102950 Step reduced to 0.00125 New scale = 1.0325000000000009 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 4522.527390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 18373.879220 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = -50290.880700 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 3 Current scale = 1.037500000000001 Pressure = -27573.416960 New scale = 1.032500000000001 ============================== Iteration 4 Current scale = 1.032500000000001 Pressure = -1364.956570 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 11552.656270 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -40426.565140 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -10643.504782 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2174.24 K Uncertainty = 10004.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2174.2367898879997 9999.1128768037215 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 2 2 4 2400 1 3 4 2600 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0287500000000007 ============================== Iteration 1 Current scale = 1.0287500000000007 Pressure = 1509.698870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0287500000000007 ============================== Iteration 1 Current scale = 1.0287500000000007 Pressure = 1879.998970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0287500000000007 ============================== Iteration 1 Current scale = 1.0287500000000007 Pressure = 722.413070 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 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 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 21472.887350 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -35719.897320 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -20346.432100 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 3420.202860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 10820.728270 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -37747.742460 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = -10060.505073 New scale = 1.035000000000001 ============================== Iteration 4 Current scale = 1.035000000000001 Pressure = 5544.353600 Step reduced to 0.0025 New scale = 1.037500000000001 ============================== Iteration 5 Current scale = 1.037500000000001 Pressure = -2021.350540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = 711.419260 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 2 | 2 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2293.50 K Uncertainty = 9734.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2293.4996096320001 9735.0231694077120 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 2 2 4 2400 1 3 4 2600 2 2 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 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 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 6690.111947 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -37127.416390 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -23223.337760 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = -21632.777028 New scale = 1.0350000000000008 ============================== Iteration 5 Current scale = 1.0350000000000008 Pressure = 21495.729930 Step reduced to 0.0025 New scale = 1.0375000000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 23096.267600 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -41023.159220 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -13558.873480 New scale = 1.037500000000001 ============================== Iteration 4 Current scale = 1.037500000000001 Pressure = 12836.070210 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 5 Current scale = 1.040000000000001 Pressure = -8624.361760 Step reduced to 0.00125 New scale = 1.038750000000001 Now running full trajectory... /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 2 | 2 | 4 2800 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2288.21 K Uncertainty = 9362.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2288.2125648239999 9377.7916124578096 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 2 2 4 2400 1 3 4 2600 2 2 4 2800 0 2 2 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 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 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.038750000000001 ============================== Iteration 1 Current scale = 1.038750000000001 Pressure = 3104.439510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.038750000000001 ============================== Iteration 1 Current scale = 1.038750000000001 Pressure = 5873.387010 New scale = 1.048750000000001 ============================== Iteration 2 Current scale = 1.048750000000001 Pressure = -49435.303940 Step reduced to 0.005 New scale = 1.043750000000001 ============================== Iteration 3 Current scale = 1.043750000000001 Pressure = -16734.342730 New scale = 1.0387500000000012 ============================== Iteration 4 Current scale = 1.0387500000000012 Pressure = 9341.488096 Step reduced to 0.0025 New scale = 1.0412500000000011 ============================== Iteration 5 Current scale = 1.0412500000000011 Pressure = 4631.257070 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2360.14 K Uncertainty = 277.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2359.4084118253922 277.26864321297785 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 2 2 4 2400 1 3 4 2600 2 2 4 2800 0 4 4 current fit 1 2359.4084118253922 277.26864321297785 possibilities: current fit 1 2360.3264484535657 276.14294102528527 possibilities: 500.00000000000000 2 0 2 1 2358.8500802618200 273.48233078765730 1000.0000000000000 2 0 2 1 2349.8366069923459 248.44660687882751 1000.0000000000000 2 0 2 1 2350.0686920698117 250.19813367721170 1500.0000000000000 2 0 2 1 2342.9958480220034 225.04519212937481 1500.0000000000000 2 0 2 1 2341.5258094602168 222.75924595334459 1750.0000000000000 2 0 2 1 2342.7363696915959 216.13544094567445 1750.0000000000000 2 0 2 1 2343.8211580188836 216.13194250754609 1875.0000000000000 8 0 8 1 2341.8265032709951 156.33993328062752 1875.0000000000000 7 1 8 1 2401.8911788107707 404.89225428163962 2000.0000000000000 6 2 8 1 2364.2794615474686 275.54272410284113 2000.0000000000000 6 2 8 1 2364.4580339566933 274.52612507229020 2200.0000000000000 4 4 8 1 2334.8029786760344 248.68447430182627 2200.0000000000000 4 4 8 1 2336.3935690591948 251.58445394950684 2400.0000000000000 2 6 8 1 2279.0015637021470 152.07107591324413 2400.0000000000000 4 4 8 1 2355.9004377232000 7514.2787254689156 2600.0000000000000 4 4 8 1 2329.2681048105001 707.50366690139310 2600.0000000000000 2 6 8 1 2247.9837294439699 114.26862274513500 2800.0000000000000 0 8 8 1 2263.6604596203169 117.51504256258107 750.00000000000000 4 0 4 1 2346.2642744839286 241.48188712838720 1250.0000000000000 4 0 4 1 2329.9198777922611 191.82800209102481 1625.0000000000000 4 0 4 1 2327.9551067090370 165.08824242118578 1812.5000000000000 4 0 4 1 2335.9542840029012 157.20919829600231 1937.5000000000000 3 1 4 1 2371.9777096375074 315.56065450785218 2100.0000000000000 2 2 4 1 2350.6286529472791 334.85188539711652 2300.0000000000000 1 3 4 1 2264.9544727836392 162.69200197209324 2500.0000000000000 1 3 4 1 2293.0074432905517 153.29071286016591 2700.0000000000000 1 3 4 1 2317.8592638949253 171.03112435856025 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 2 MD duplicate(s) at 1750.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 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 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 1750, 1750, 2 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0262500000000008 ============================== Iteration 1 Current scale = 1.0262500000000008 Pressure = -8427.669900 Step reduced to 0.005 New scale = 1.0212500000000009 ============================== Iteration 2 Current scale = 1.0212500000000009 Pressure = 28649.226200 Step reduced to 0.0025 New scale = 1.0237500000000008 ============================== Iteration 3 Current scale = 1.0237500000000008 Pressure = 16264.964700 New scale = 1.0262500000000008 ============================== Iteration 4 Current scale = 1.0262500000000008 Pressure = -7358.311084 Step reduced to 0.00125 New scale = 1.0250000000000008 ============================== Iteration 5 Current scale = 1.0250000000000008 Pressure = 8504.277453 Step reduced to 0.000625 New scale = 1.025625000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2343.08 K Uncertainty = 216.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2343.8910146767466 216.78664440839313 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 4 0 4 2000 3 1 4 2200 2 2 4 2400 1 3 4 2600 2 2 4 2800 0 4 4 current fit 1 2343.8910146767466 216.78664440839313 possibilities: current fit 1 2344.7500597757303 217.63899633564145 possibilities: 500.00000000000000 2 0 2 1 2343.8941538625686 217.90088842741397 1000.0000000000000 2 0 2 1 2338.6565924676102 206.02269210269810 1000.0000000000000 2 0 2 1 2340.4154718384348 208.44627646824753 1500.0000000000000 2 0 2 1 2333.7667323607784 190.52272126573462 1500.0000000000000 2 0 2 1 2335.5652867988583 191.33489410708145 1750.0000000000000 4 0 4 1 2332.9235911554069 169.75779186421184 1750.0000000000000 4 0 4 1 2332.9617082688924 169.09915728137884 1875.0000000000000 8 0 8 1 2340.6548943894381 148.91057004645566 1875.0000000000000 7 1 8 1 2359.9471166697053 286.05216152781293 2000.0000000000000 6 2 8 1 2344.2466320306544 219.68436876917460 2000.0000000000000 6 2 8 1 2346.4900386244076 221.41134366820518 2200.0000000000000 4 4 8 1 2319.3652300746776 195.80439226373835 2200.0000000000000 4 4 8 1 2320.3803739337122 195.50470366842492 2400.0000000000000 2 6 8 1 2280.6564732487054 136.50016668372444 2400.0000000000000 4 4 8 1 2348.6964638338177 657.57478279492000 2600.0000000000000 4 4 8 1 2449.5102204228460 361.55950103831270 2600.0000000000000 2 6 8 1 2253.2247129616471 108.85046284205255 2800.0000000000000 0 8 8 1 2268.2971877694563 112.53883656929612 750.00000000000000 4 0 4 1 2337.9716955428262 203.74505850868587 1250.0000000000000 4 0 4 1 2327.8124705044870 175.14729266117899 1625.0000000000000 4 0 4 1 2326.5725052436419 155.65309406169155 1812.5000000000000 4 0 4 1 2333.6444652335867 148.15727763574782 1937.5000000000000 3 1 4 1 2349.1150923246591 246.72356822175078 2100.0000000000000 2 2 4 1 2318.9665862126608 233.72578204224422 2300.0000000000000 1 3 4 1 2266.4143283840840 142.76010858044555 2500.0000000000000 1 3 4 1 2295.2064910829031 139.25176284712418 2700.0000000000000 1 3 4 1 2321.0769809192930 155.05052358971085 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2600.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 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 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 8 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1400 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -3888.712990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1500 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -9763.823554 Step reduced to 0.005 New scale = 1.032500000000001 ============================== Iteration 2 Current scale = 1.032500000000001 Pressure = 8912.227730 Step reduced to 0.0025 New scale = 1.035000000000001 ============================== Iteration 3 Current scale = 1.035000000000001 Pressure = 2143.774950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1600 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 9884.368930 New scale = 1.045000000000001 ============================== Iteration 2 Current scale = 1.045000000000001 Pressure = -47869.335310 Step reduced to 0.005 New scale = 1.0400000000000011 ============================== Iteration 3 Current scale = 1.0400000000000011 Pressure = -10859.088830 New scale = 1.0350000000000013 ============================== Iteration 4 Current scale = 1.0350000000000013 Pressure = 12019.628990 Step reduced to 0.0025 New scale = 1.0375000000000012 ============================== Iteration 5 Current scale = 1.0375000000000012 Pressure = 1401.221390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1700 ... Using scale from current temperature folder: 1.0375000000000012 ============================== Iteration 1 Current scale = 1.0375000000000012 Pressure = -3692.780890 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 2 | 6 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2253.45 K Uncertainty = 109.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2252.6317318270580 109.69837320303991 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 4 0 4 2000 3 1 4 2200 2 2 4 2400 1 3 4 2600 2 6 8 2800 0 4 4 current fit 1 2252.6317318270580 109.69837320303991 possibilities: current fit 1 2253.2985259293100 109.46036691561520 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 -10.995969 0.127997 994.374075 10.406729 1209.546369 0.00000063 up 1.900e-09 1500/1 -10.877168 0.187433 1456.114325 10.501586 22970.988130 -0.00001657 down 1.120e-08 1750/1 -10.688193 0.229503 1782.943315 10.961270 7261.908309 -0.00001433 down 4.580e-07 1750/2 -10.613992 0.221065 1717.386880 11.132983 7150.259908 -0.00000342 down 2.950e-07 1875/1 -10.600642 0.242426 1883.336480 11.104697 27094.778350 -0.00000580 down 1.510e-06 1875/2 -10.621997 0.244986 1903.228090 11.187866 -9244.571055 -0.00001322 down 2.170e-06 1875/3 -10.611108 0.241810 1878.547310 11.224941 -5557.606857 -0.00000774 down 5.770e-07 1875/4 -10.600469 0.245200 1904.884080 11.194018 -1290.988210 -0.00000322 down 2.060e-06 2000/1 -10.562304 0.254142 1974.356270 11.351287 1037.981665 -0.00000658 down 2.330e-06 2000/2 -10.586526 0.261095 2028.367710 11.210105 -2248.825669 -0.00001221 down 1.750e-06 2000/3 -10.606773 0.257280 1998.732610 11.131567 3339.735648 -0.00001087 down 1.820e-07 2000/4 -10.555823 0.256826 1995.204965 11.231096 2435.443567 -0.00000851 down 3.390e-06 2200/1 -10.563566 0.283139 2199.625265 11.308977 4897.445590 -0.00001201 down 1.230e-06 2200/2 -10.537891 0.284574 2210.768385 11.368034 -6662.772260 -0.00001261 down 9.980e-07 2200/3 -10.537712 0.282205 2192.365015 11.393341 -10198.594300 -0.00000625 down 3.260e-06 2200/4 -10.546396 0.287433 2232.983950 11.273588 11265.053159 -0.00001418 down 6.080e-06 2400/1 -10.481481 0.308198 2394.297465 11.495928 -2063.639596 0.00000094 up 3.800e-06 2400/2 -10.481878 0.314227 2441.134740 11.468122 -16143.049026 -0.00000418 down 4.680e-06 2400/3 -10.490022 0.314173 2440.714125 11.487494 2202.760438 -0.00000479 down 3.330e-06 2400/4 -10.481563 0.309583 2405.059205 11.425652 -4116.498798 -0.00000997 down 3.390e-09 2600/1 -10.444190 0.332087 2579.885865 11.631844 -19258.318170 -0.00001196 down 4.820e-06 2600/2 -10.433475 0.339872 2640.364835 11.569701 -23695.909350 -0.00000752 down 2.280e-06 2600/3 -10.389659 0.337724 2623.676105 11.762954 -17158.123810 -0.00000126 down 1.180e-05 2600/4 -10.428904 0.340708 2646.857815 11.591633 -4231.467075 -0.00000689 down 1.610e-06 2600/5 -10.404783 0.337669 2623.248160 11.829303 -22238.315555 -0.00000728 down 4.920e-06 2600/6 -10.438350 0.337487 2621.834080 11.656731 -12678.030018 -0.00001026 down 3.530e-06 2600/7 -10.377126 0.337071 2618.607990 11.837669 -13488.896110 -0.00000503 down 4.680e-06 2600/8 -10.372134 0.331294 2573.729525 11.804448 -18063.721129 0.00000375 up 1.200e-05 2800/1 -10.296728 0.359474 2792.651480 11.814903 16114.197323 0.00000945 up 5.640e-06 2800/2 -10.208062 0.350380 2722.002580 11.955166 47725.238600 0.00003039 up 1.500e-05 2800/3 -10.327566 0.360131 2797.749405 11.802856 6124.122677 0.00000710 up 1.340e-05 2800/4 -10.239630 0.358077 2781.793405 12.079995 14910.593783 0.00001969 up 3.260e-05 500/1 -11.062869 0.065550 509.236668 10.326534 -1579.778254 -0.00000014 down 1.020e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/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 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 1 | 3 | 4 2600 | 2 | 6 | 8 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2252.76 K Uncertainty = 109.64 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/08ebfe2a-92bc-4c82-85b1-1f03fa0eb93d/WC/Dir_lammps/cost_table.out Collected 128 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 33 Total log files (incl. subruns) = 128 Total wall time = 102:02:52 Total seconds = 367372 Total GPU hours = 102.05 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2252.758120581304 STD_LMP = 109.64113026150176 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.44525097 PBE_energy_eV_per_atom = -10.40304374 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.43235801 PBE_energy_eV_per_atom = -10.38788485 DH_LMP_raw_PBE = 0.01289296 eV/atom DH_LMP_PBE = 0.01289296 eV/atom DH_PBE = 0.01515889 eV/atom Cp_solid_PBE = 3.31570735e-04 eV/atom/K Cp_liquid_PBE = 3.66105417e-04 eV/atom/K Cp_avg_PBE = 3.48838076e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.01515889 eV/atom MT_PBE = 2648.67874485 K