======================================================================================================= 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 -10.799750328100000 0.0000000000000000 -13.387499809299999 0.0000000000000000 0.0000000000000000 -6.3245274318999991 0.0000000000000000 -18.275626303199999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.800 13.387 19.339 70.911 90.000 90.000 In UNIT-cell, number of atoms: 56 16 124 total: 196 Inverse Matrix is: -0.0000000000000000 -7.4696546348805334E-002 -0.0000000000000000 -9.2594733176200192E-002 0.0000000000000000 -0.0000000000000000 0.0000000000000000 2.5849749202219673E-002 -5.4717687011629441E-002 In SUPER-cell, number of atoms: 56 16 124 total: 196 POSCAR_STRCT atoms = 196 Accepted radius = 11 with 196 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [56, 16, 124] solid atom IDs: 1:196 liquid atom IDs: 197:392 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 = 12478.690820 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -14841.307680 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1591.228779 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 12421.559390 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -14622.786610 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -2561.202994 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 30456.481720 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -1795.221234 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 34346.724680 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 17617.784400 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 1755.093534 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/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 = 6620.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6642.8538169610465 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 29377.932300 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 14490.118200 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = 12134.744800 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = -776.966529 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/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 = 10796.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10811.719802856140 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 24422.210900 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 11951.050100 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -763.448480 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/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 = 10851.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10868.168768487305 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 7698.459900 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -5168.661821 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -1538.641620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -3228.574802 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -660.630440 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: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 549.781850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -918.114330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -6554.876317 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 2032.137060 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/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 = 2102.15 K Uncertainty = 320.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2103.3519865829066 321.51477106343606 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -15666.594555 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -7624.100990 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -2233.518530 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: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -4987.692610 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/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 = 2047.89 K Uncertainty = 104.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2047.6577369583911 104.32893427568520 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -6847.892316 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 3063.924610 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: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -5881.373920 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -1643.577200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 3.716740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 266.421450 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2031.68 K Uncertainty = 51.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2031.8956849988208 52.311697601797398 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 0 4 4 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 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -4249.371986 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 1653.424850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -1240.022220 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 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 2 | 2 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1939.64 K Uncertainty = 121.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1939.0328902982428 122.07890918373981 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 2 2 4 2000 3 1 4 2200 0 4 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 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: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -4584.597560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -5826.510810 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = 12990.287400 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = 886.510460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 2660.785424 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 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 2 | 2 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1920.86 K Uncertainty = 126.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1920.7985125477394 126.12726730736182 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 3 1 4 1875 2 2 4 2000 3 1 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 === 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: 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 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 555.826252 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 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 13 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 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1934.33 K Uncertainty = 105.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1934.9497279283785 105.32665443832221 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 3 1 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 === 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 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 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: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -6711.230130 Step reduced to 0.005 New scale = 1.0275000000000007 ============================== Iteration 2 Current scale = 1.0275000000000007 Pressure = 3072.407380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 1392.542740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0275000000000007 ============================== Iteration 1 Current scale = 1.0275000000000007 Pressure = 6252.688310 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -14125.390382 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = 1835.012690 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 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 13 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 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1951.14 K Uncertainty = 83.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1951.1138120060236 83.804216063234634 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 3 1 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 current fit 1 1951.1138120060236 83.804216063234634 possibilities: current fit 1 1950.9659919910962 83.845003566623475 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 -8.546547 0.128665 997.939834 14.217868 -1055.944760 -0.00000049 down 7.650e-08 1500/1 -8.459608 0.193905 1503.954000 14.497970 1880.476513 -0.00000183 down 1.510e-08 1625/1 -8.436976 0.211052 1636.946995 14.474165 10754.269240 -0.00000384 down 1.640e-07 1625/2 -8.427601 0.212442 1647.727345 14.786917 -2685.786122 -0.00000439 down 2.740e-07 1625/3 -8.406689 0.210692 1634.150005 14.867848 1797.663628 -0.00000166 down 1.750e-06 1625/4 -8.416029 0.211122 1637.491315 14.833170 -2042.959635 -0.00000936 down 2.500e-07 1750/1 -8.377352 0.225012 1745.223170 14.945397 1151.308263 -0.00000357 down 3.160e-07 1750/2 -8.377281 0.227327 1763.177050 15.143986 -2873.843163 -0.00000455 down 1.200e-06 1750/3 -8.363581 0.227055 1761.070145 15.195654 -8993.277390 -0.00000497 down 5.010e-07 1750/4 -8.364112 0.225554 1749.425565 15.348788 -4459.060875 -0.00000196 down 4.110e-06 1875/1 -8.343998 0.243412 1887.937115 15.290290 983.282265 -0.00000281 down 3.640e-07 1875/2 -8.340659 0.243499 1888.611215 15.397144 -4840.224031 -0.00000251 down 2.320e-06 1875/3 -8.292205 0.241687 1874.553980 15.995995 -5274.391574 -0.00000368 down 3.120e-06 1875/4 -8.315635 0.239946 1861.052180 15.748811 -7136.168899 -0.00000391 down 5.200e-06 2000/1 -8.298942 0.259273 2010.950755 15.633511 -1318.635545 -0.00000183 down 8.300e-07 2000/2 -8.279099 0.257226 1995.072595 15.795279 -4892.921976 -0.00000199 down 2.370e-07 2000/3 -8.285587 0.259946 2016.174495 15.957021 -3081.364131 -0.00000290 down 1.520e-05 2000/4 -8.291700 0.257077 1993.920635 15.717070 -4735.139677 -0.00000614 down 1.870e-06 2200/1 -8.240291 0.282290 2189.474180 16.193515 -345.265054 -0.00000147 down 5.630e-06 2200/2 -8.224222 0.285900 2217.472420 16.228820 -413.852455 0.00000283 up 1.040e-05 2200/3 -8.246419 0.283547 2199.227320 15.877482 4392.172532 0.00000152 up 7.180e-06 2200/4 -8.212343 0.284698 2208.153840 16.443308 -2000.586773 -0.00000002 down 1.800e-05 2400/1 -8.166970 0.312156 2421.116580 16.871312 5399.302416 0.00000047 up 9.600e-06 2400/2 -8.160986 0.310904 2411.407060 16.771890 8662.021745 0.00000153 up 2.760e-05 2400/3 -8.171861 0.306854 2379.995135 16.678113 4518.139105 0.00000235 up 7.490e-06 2400/4 -8.158827 0.312569 2424.323840 16.809925 1400.063779 0.00000205 up 3.870e-05 2800/1 -8.076776 0.361103 2800.761655 17.529081 3340.744565 -0.00000099 down 6.710e-05 500/1 -8.618659 0.064284 498.595896 13.952694 -1541.645391 0.00000004 up 5.170e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 13 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 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1951.02 K Uncertainty = 83.92 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/2226d2ad-e3f7-4fbe-be99-2957a570119a/Y56P16O124/Dir_lammps/cost_table.out Collected 80 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 80 Total wall time = 35:24:52 Total seconds = 127492 Total GPU hours = 35.41 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1951.0209713156432 STD_LMP = 83.92431722864477 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.36943673 PBE_energy_eV_per_atom = -8.40644118 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.32239209 PBE_energy_eV_per_atom = -8.36019868 DH_LMP_raw_PBE = 0.04704464 eV/atom DH_LMP_PBE = 0.03909772 eV/atom DH_PBE = 0.03829559 eV/atom Cp_solid_PBE = 2.07708262e-04 eV/atom/K Cp_liquid_PBE = 2.69106919e-04 eV/atom/K Cp_avg_PBE = 2.38407591e-04 eV/atom/K DeltaT_PBE = 33.33 K DH_raw_PBE = 0.04624251 eV/atom MT_PBE = 1910.99344703 K