======================================================================================================= 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: 5.3325304300000003 7.5413357399999992 6.1574739999999997 2.6662681999999998 -7.5413357399999992 7.6968455000000002 9.7763100999999999 -2.5137785799999999 -4.6181085000000008 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.101 11.101 11.101 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.9778710118860909E-002 1.4206690886839507E-002 7.6716057696064197E-002 6.4292140005095921E-002 -6.2282981906894963E-002 -1.8082145218313504E-002 4.9213395720958224E-002 6.3977414437245694E-002 -4.4292056148862405E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps ['Si', 'C'] elements: ['Si', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = 5107.739320 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -49379.651900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -22640.371500 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 5107.743870 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -8887.252460 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 15837.928830 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -40372.672900 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -12492.379500 New scale = 1.0012500000000004 ============================== Iteration 4 Current scale = 1.0012500000000004 Pressure = 15836.074170 Step reduced to 0.0025 New scale = 1.0037500000000004 ============================== Iteration 5 Current scale = 1.0037500000000004 Pressure = 1528.174335 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0037500000000004 ============================== Iteration 1 Current scale = 1.0037500000000004 Pressure = 72013.115900 New scale = 1.0137500000000004 ============================== Iteration 2 Current scale = 1.0137500000000004 Pressure = 20212.794500 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = -15876.702800 Step reduced to 0.005 New scale = 1.0187500000000005 ============================== Iteration 4 Current scale = 1.0187500000000005 Pressure = -22119.152190 New scale = 1.0137500000000006 ============================== Iteration 5 Current scale = 1.0137500000000006 Pressure = 7935.260060 Step reduced to 0.0025 New scale = 1.0162500000000005 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0162500000000005 ============================== Iteration 1 Current scale = 1.0162500000000005 Pressure = 64508.194900 New scale = 1.0262500000000006 ============================== Iteration 2 Current scale = 1.0262500000000006 Pressure = 23578.340100 New scale = 1.0362500000000006 ============================== Iteration 3 Current scale = 1.0362500000000006 Pressure = 5343.325740 New scale = 1.0462500000000006 ============================== Iteration 4 Current scale = 1.0462500000000006 Pressure = -20540.392030 Step reduced to 0.005 New scale = 1.0412500000000007 ============================== Iteration 5 Current scale = 1.0412500000000007 Pressure = -6451.472263 New scale = 1.0362500000000008 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/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 = 6616.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6605.7258208559133 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: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = 21924.359700 New scale = 1.0462500000000008 ============================== Iteration 2 Current scale = 1.0462500000000008 Pressure = 6009.121000 New scale = 1.0562500000000008 ============================== Iteration 3 Current scale = 1.0562500000000008 Pressure = -18514.096370 Step reduced to 0.005 New scale = 1.051250000000001 ============================== Iteration 4 Current scale = 1.051250000000001 Pressure = -11033.745189 New scale = 1.046250000000001 ============================== Iteration 5 Current scale = 1.046250000000001 Pressure = -1722.811470 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/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 = 10798.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10796.331491835213 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: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = 12596.852417 New scale = 1.0462500000000008 ============================== Iteration 2 Current scale = 1.0462500000000008 Pressure = -20099.443270 Step reduced to 0.005 New scale = 1.041250000000001 ============================== Iteration 3 Current scale = 1.041250000000001 Pressure = -2026.669370 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/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 = 10881.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10864.030975233134 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: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = -1954.334708 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = 2762.339532 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = 4331.794210 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: 1.041250000000001 ============================== Iteration 1 Current scale = 1.041250000000001 Pressure = 401.984930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.041250000000001 ============================== Iteration 1 Current scale = 1.041250000000001 Pressure = -3136.039970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.041250000000001 ============================== Iteration 1 Current scale = 1.041250000000001 Pressure = 9675.841990 New scale = 1.051250000000001 ============================== Iteration 2 Current scale = 1.051250000000001 Pressure = -14375.044338 Step reduced to 0.005 New scale = 1.046250000000001 ============================== Iteration 3 Current scale = 1.046250000000001 Pressure = -17043.290220 New scale = 1.0412500000000011 ============================== Iteration 4 Current scale = 1.0412500000000011 Pressure = 729.342198 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 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 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2104.38 K Uncertainty = 322.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2103.5810575477103 321.08031013346067 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 0 4 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 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = -8002.116980 Step reduced to 0.005 New scale = 1.0312500000000009 ============================== Iteration 2 Current scale = 1.0312500000000009 Pressure = 1869.914110 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: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = 5093.548873 New scale = 1.0462500000000008 ============================== Iteration 2 Current scale = 1.0462500000000008 Pressure = -9511.448619 Step reduced to 0.005 New scale = 1.041250000000001 ============================== Iteration 3 Current scale = 1.041250000000001 Pressure = -4685.005700 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 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 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2047.80 K Uncertainty = 104.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2047.5054767437562 104.28271022538361 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 0 4 4 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: 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: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = -272.885306 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: 1.041250000000001 ============================== Iteration 1 Current scale = 1.041250000000001 Pressure = -4078.155660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.041250000000001 ============================== Iteration 1 Current scale = 1.041250000000001 Pressure = -3709.466580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.041250000000001 ============================== Iteration 1 Current scale = 1.041250000000001 Pressure = -5149.466330 Step reduced to 0.005 New scale = 1.036250000000001 ============================== Iteration 2 Current scale = 1.036250000000001 Pressure = 7838.406890 Step reduced to 0.0025 New scale = 1.038750000000001 ============================== Iteration 3 Current scale = 1.038750000000001 Pressure = 5349.013130 New scale = 1.041250000000001 ============================== Iteration 4 Current scale = 1.041250000000001 Pressure = -5702.998870 Step reduced to 0.00125 New scale = 1.040000000000001 ============================== Iteration 5 Current scale = 1.040000000000001 Pressure = -5449.570870 New scale = 1.038750000000001 Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps ['Si', 'C'] elements: ['Si', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 2 | 3 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2107.21 K Uncertainty = 119.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2106.5247325715645 120.09840866199190 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 1 2 3 2400 0 4 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 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: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = -2140.597760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = -6388.008093 Step reduced to 0.005 New scale = 1.0312500000000009 ============================== Iteration 2 Current scale = 1.0312500000000009 Pressure = 12998.098130 Step reduced to 0.0025 New scale = 1.0337500000000008 ============================== Iteration 3 Current scale = 1.0337500000000008 Pressure = -399.219540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0337500000000008 ============================== Iteration 1 Current scale = 1.0337500000000008 Pressure = -207.519640 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 Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.038750000000001 ============================== Iteration 1 Current scale = 1.038750000000001 Pressure = 38.627120 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2064.32 K Uncertainty = 128.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2064.9438292855175 128.72363459650180 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 3 1 4 2000 3 1 4 2200 1 3 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 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 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0312500000000009 ============================== Iteration 1 Current scale = 1.0312500000000009 Pressure = 2666.580270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0312500000000009 ============================== Iteration 1 Current scale = 1.0312500000000009 Pressure = -441.782645 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0312500000000009 ============================== Iteration 1 Current scale = 1.0312500000000009 Pressure = -2408.498543 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 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 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2074.19 K Uncertainty = 91.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2073.8869587545146 92.295604307615164 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 3 1 4 2200 1 3 4 2400 0 4 4 2800 0 1 1 current fit 1 2073.8869587545146 92.295604307615164 possibilities: current fit 1 2073.9347073006134 91.754603485392465 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 -7.403479 0.130215 1011.221166 10.670638 -255.266681 -0.00000072 down 6.400e-09 P1 (1) 1500/1 -7.125947 0.192795 1497.199285 11.012716 35.979388 -0.00000121 down 1.040e-07 P1 (1) 1750/1 -6.962538 0.225517 1751.305660 11.302437 5710.097055 -0.00000190 down 1.780e-07 P1 (1) 1750/2 -6.908377 0.227249 1764.763345 11.384724 4158.011378 -0.00000362 down 1.060e-06 P1 (1) 1750/3 -6.884146 0.224849 1746.125255 11.464580 6695.687545 -0.00000208 down 1.120e-06 P1 (1) 1750/4 -6.955343 0.227112 1763.691825 11.530182 -8772.730273 -0.00000863 down 5.560e-07 P1 (1) 1875/1 -6.923870 0.243013 1887.182645 11.405206 8820.090867 -0.00000721 down 1.210e-06 P1 (1) 1875/2 -6.886342 0.241335 1874.149215 11.586092 -312.890107 -0.00000445 down 9.510e-07 P1 (1) 1875/3 -6.864223 0.242354 1882.061845 11.673492 -4583.914108 -0.00000355 down 4.760e-06 P1 (1) 1875/4 -6.939627 0.244317 1897.303520 11.477253 -1022.656308 -0.00001369 down 1.030e-07 P1 (1) 2000/1 -6.851937 0.260080 2019.714195 11.756291 -10617.593314 -0.00001049 down 9.560e-07 P1 (1) 2000/2 -6.882376 0.261633 2031.778625 11.461220 4870.440886 -0.00000502 down 3.790e-07 P1 (1) 2000/3 -6.885734 0.258346 2006.247395 11.526156 5604.939533 -0.00000592 down 2.200e-06 P1 (1) 2000/4 -6.855466 0.257941 2003.105950 11.684924 -7997.778033 -0.00000575 down 4.240e-06 P1 (1) 2200/1 -6.831917 0.279068 2167.172230 11.515968 3583.905983 -0.00000418 down 5.670e-06 P1 (1) 2200/2 -6.788521 0.283069 2198.243390 11.765433 2682.801577 -0.00000356 down 8.870e-06 P1 (1) 2200/3 -6.854482 0.282892 2196.868350 11.558437 3560.257770 -0.00001080 down 1.410e-06 P1 (1) 2200/4 -6.792882 0.284103 2206.274700 11.863966 4628.279888 -0.00000650 down 3.140e-06 P1 (1) 2400/1 -6.749163 0.305137 2369.618195 11.824120 3351.568076 -0.00000177 down 1.010e-05 P1 (1) 2400/2 -6.766885 0.308594 2396.463230 11.885467 -14307.025270 -0.00000763 down 7.380e-06 P1 (1) 2400/3 -6.821994 0.311704 2420.612270 11.676298 -6917.080760 -0.00001501 down 1.010e-05 P1 (1) 2400/4 -6.769232 0.311548 2419.406160 11.964775 -5053.965594 -0.00001455 down 6.700e-06 P1 (1) 2800/1 -6.632331 0.357734 2778.071005 12.063784 222.276547 -0.00000239 down 3.000e-05 P1 (1) 500/1 -7.468694 0.063803 495.476239 10.569729 1612.051197 0.00000016 up 8.250e-11 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2074.28 K Uncertainty = 92.09 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7de834fc-ab7c-449c-852b-96fbd5b0e8a0/SiC/Dir_lammps/cost_table.out Collected 78 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 78 Total wall time = 55:20:57 Total seconds = 199257 Total GPU hours = 55.35 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 2074.280796794269 STD_LMP = 92.0878224455339 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.90630406 PBE_energy_eV_per_atom = -6.89635198 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.82751712 PBE_energy_eV_per_atom = -6.81704071 DH_LMP_raw_PBE = 0.07878694 eV/atom DH_LMP_PBE = 0.00971363 eV/atom DH_PBE = 0.01023796 eV/atom Cp_solid_PBE = 4.12681366e-04 eV/atom/K Cp_liquid_PBE = 2.71828937e-04 eV/atom/K Cp_avg_PBE = 3.42255152e-04 eV/atom/K DeltaT_PBE = 201.82 K DH_raw_PBE = 0.07931127 eV/atom MT_PBE = 2186.24799347 K