======================================================================================================= 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: -3.8687179999999999 5.9147399600000004 7.9043203200000001 8.9766551600000000 -2.0843480000000001E-002 5.6434614000000005 4.7178572200000000 8.9033751599999995 -5.6521472999999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.603 10.603 11.553 85.192 94.808 85.022 In UNIT-cell, number of atoms: 2 1 total: 3 Inverse Matrix is: -3.9039911374718121E-002 8.0844594528489966E-002 2.6124475533396092E-002 6.0250149284120626E-002 -1.2012963643715509E-002 7.2263117177890315E-002 6.2320554663385611E-002 4.8558064275991027E-002 -4.1287461142468118E-002 In SUPER-cell, number of atoms: 64 32 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps ['Si', 'Mo'] elements: ['Si', 'Mo'] counts: [64, 32] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -8458.648270 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 21144.712300 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 6121.748750 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -8458.648270 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -1244.503197 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 21509.633100 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -35829.548800 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -7924.999790 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 21509.633100 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 6835.569250 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 78733.374700 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = 29363.921400 New scale = 1.02375 ============================== Iteration 3 Current scale = 1.02375 Pressure = -16197.272520 Step reduced to 0.005 New scale = 1.01875 ============================== Iteration 4 Current scale = 1.01875 Pressure = 5394.707280 Step reduced to 0.0025 New scale = 1.02125 ============================== Iteration 5 Current scale = 1.02125 Pressure = -4868.322810 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = 52601.141000 New scale = 1.03125 ============================== Iteration 2 Current scale = 1.03125 Pressure = 14909.790800 New scale = 1.04125 ============================== Iteration 3 Current scale = 1.04125 Pressure = -16361.192200 Step reduced to 0.005 New scale = 1.0362500000000001 ============================== Iteration 4 Current scale = 1.0362500000000001 Pressure = 4012.628440 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7232.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7250.7484430577260 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = -29909.135500 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -15331.772950 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = 4287.609483 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6965.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6969.0808971395327 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === 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: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = -14866.290687 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -389.856733 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6712.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6706.3098418295785 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 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 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -4575.232956 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -4674.536195 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -8043.148010 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 12755.392790 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = 2514.856512 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = -2622.561090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = -3887.315372 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0362500000000001 ============================== Iteration 1 Current scale = 1.0362500000000001 Pressure = -4506.865110 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/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 1750 | 1 | 0 | 1 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1875.87 K Uncertainty = 1070.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1875.8724532639999 1071.3594259981678 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 2 2 4 2000 0 4 4 === 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 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 3354.097053 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = -3036.621071 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 3745.994474 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 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1838.74 K Uncertainty = 6711.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1838.7404000000001 6706.6560337891024 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 3 1 4 1875 2 2 4 2000 0 4 4 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 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: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = -6452.107490 Step reduced to 0.005 New scale = 1.0212500000000004 ============================== Iteration 2 Current scale = 1.0212500000000004 Pressure = 15288.380100 Step reduced to 0.0025 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = 1731.616482 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1830.86 K Uncertainty = 6270.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1830.8628348399998 6266.5200414247247 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 3 1 4 1875 2 2 4 2000 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = -62.184791 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = 11324.289250 New scale = 1.0337500000000004 ============================== Iteration 2 Current scale = 1.0337500000000004 Pressure = -24910.426800 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 3 Current scale = 1.0287500000000005 Pressure = -6371.700059 New scale = 1.0237500000000006 ============================== Iteration 4 Current scale = 1.0237500000000006 Pressure = 11316.088180 Step reduced to 0.0025 New scale = 1.0262500000000006 ============================== Iteration 5 Current scale = 1.0262500000000006 Pressure = 2612.132303 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0262500000000006 ============================== Iteration 1 Current scale = 1.0262500000000006 Pressure = 3807.102051 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps ['Si', 'Mo'] elements: ['Si', 'Mo'] counts: [64, 32] solid atom IDs: 1:96 liquid atom IDs: 97:192 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/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 0 | 3 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1892.72 K Uncertainty = 189.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1893.3552508391690 190.42641395673431 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 0 3 1750 3 1 4 1875 2 2 4 2000 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0262500000000006 ============================== Iteration 1 Current scale = 1.0262500000000006 Pressure = 4810.472636 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1868.66 K Uncertainty = 109.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1868.4303651926441 110.15885291458750 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 2 2 4 2000 0 4 4 current fit 1 1868.4303651926441 110.15885291458750 possibilities: current fit 1 1867.5390027567214 108.22137729512185 possibilities: 500.00000000000000 2 0 2 1 1868.8352391383187 109.36585337581367 1000.0000000000000 2 0 2 1 1865.4049717323453 101.15420526664869 1000.0000000000000 2 0 2 1 1865.9165832768315 102.75916426794733 1500.0000000000000 2 0 2 1 1862.1855158469716 88.282947328537077 1500.0000000000000 2 0 2 1 1861.0506307245403 86.720952566021523 1625.0000000000000 8 0 8 1 1857.4751303149631 62.010209965771217 1625.0000000000000 7 1 8 1 1822.3784424989251 4063.0595077302241 1750.0000000000000 6 2 8 1 1873.4470149999565 116.29621010577431 1750.0000000000000 6 2 8 1 1873.3822826008031 116.35925615823041 1875.0000000000000 4 4 8 1 1875.8375670271682 100.30094321529731 1875.0000000000000 3 5 8 1 1833.4073785452824 55.028932355572103 2000.0000000000000 0 8 8 1 1831.4611780160440 45.596331154807302 750.00000000000000 4 0 4 1 1865.9195867486403 103.04137586003171 1250.0000000000000 4 0 4 1 1858.4612060257584 80.922572281167419 1562.5000000000000 4 0 4 1 1855.8433118090934 65.222539973450196 1687.5000000000000 3 1 4 1 1911.9218773445200 239.25802718282333 1812.5000000000000 2 2 4 1 1855.0726557830953 93.780050949157257 1937.5000000000000 1 3 4 1 1848.3075232612657 59.901565182070115 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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: 2 MD duplicate(s) at 1500.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.02125 ============================== Iteration 1 Current scale = 1.02125 Pressure = -1169.463577 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1861.69 K Uncertainty = 88.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1861.4735775665386 87.846952069359432 500 1 0 1 1000 1 0 1 1500 2 0 2 1625 4 0 4 1750 3 1 4 1875 2 2 4 2000 0 4 4 current fit 1 1861.4735775665386 87.846952069359432 possibilities: current fit 1 1861.7201247267192 88.169043000395249 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 -7.597101 0.130107 1011.824564 13.866348 -2932.450583 -0.00000003 down 6.930e-10 1500/1 -7.395161 0.190156 1478.816255 14.227836 11106.308940 -0.00000502 down 1.020e-07 1500/2 -7.383874 0.192924 1500.342595 14.209512 15766.217500 -0.00000862 down 6.300e-08 1625/1 -7.304641 0.211729 1646.586535 14.693405 -758.507274 -0.00000615 down 6.230e-07 1625/2 -7.324271 0.205518 1598.282885 14.500331 5691.795716 -0.00000771 down 9.900e-07 1625/3 -7.266158 0.210827 1639.567260 14.811281 -794.179110 -0.00000299 down 2.870e-06 1625/4 -7.278850 0.210556 1637.462055 14.681290 11790.108620 -0.00000166 down 2.690e-06 1750/1 -7.261110 0.226563 1761.941415 14.794217 3535.182045 -0.00000430 down 2.520e-06 1750/2 -7.228615 0.226579 1762.066480 14.954921 1954.233585 -0.00000133 down 1.220e-06 1750/3 -7.307233 0.227776 1771.380785 14.604075 5836.092590 -0.00000614 down 5.230e-07 1750/4 -7.331309 0.227672 1770.566025 14.471815 9218.667783 -0.00001229 down 5.820e-06 1875/1 -7.221310 0.241320 1876.708820 14.946919 4308.232421 -0.00000537 down 2.270e-06 1875/2 -7.239710 0.241613 1878.983140 14.914384 -2034.179893 -0.00000248 down 2.360e-06 1875/3 -7.199086 0.242276 1884.145345 15.014539 6229.480903 0.00000223 up 1.010e-05 1875/4 -7.206518 0.239490 1862.474415 15.028984 -1097.617484 -0.00000181 down 5.390e-06 2000/1 -7.140194 0.257177 2000.020850 15.296434 -392.533492 -0.00000547 down 7.950e-06 2000/2 -7.116678 0.254271 1977.428070 15.385711 2154.161092 -0.00000131 down 1.580e-05 2000/3 -7.112309 0.258442 2009.865720 15.391213 209.951509 0.00000044 up 1.630e-05 2000/4 -7.169522 0.257585 2003.194450 15.151130 1928.607779 -0.00000529 down 6.490e-06 500/1 -7.663942 0.064166 499.011931 13.696968 267.121162 0.00000003 up 7.180e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1861.82 K Uncertainty = 88.82 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/5f496a1b-5ed5-4196-bb81-e2d0afccbd6e/Si2Mo/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 66 Total wall time = 38:48:35 Total seconds = 139715 Total GPU hours = 38.81 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1861.824978023747 STD_LMP = 88.81603840713316 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.24687042 PBE_energy_eV_per_atom = -7.22711251 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.24991406 PBE_energy_eV_per_atom = -7.23312056 DH_LMP_raw_PBE = -0.00304365 eV/atom DH_LMP_PBE = -0.02013793 eV/atom DH_PBE = -0.02310234 eV/atom Cp_solid_PBE = 3.41885724e-04 eV/atom/K Cp_liquid_PBE = 8.79548437e-04 eV/atom/K Cp_avg_PBE = 5.12828587e-04 eV/atom/K DeltaT_PBE = 33.33 K DH_raw_PBE = -0.00600805 eV/atom MT_PBE = 2135.89499037 K