======================================================================================================= 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: -8.7128000259000000 0.0000000000000000 -8.9377002716000007 -8.7128000259000000 0.0000000000000000 8.9377002716000007 0.0000000000000000 12.721799850500000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.482 12.482 12.722 90.000 90.000 91.460 In UNIT-cell, number of atoms: 4 20 56 total: 80 Inverse Matrix is: -5.7386832994408346E-002 -5.7386832994408346E-002 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.8605229743549013E-002 -5.5942802377114340E-002 5.5942802377114340E-002 0.0000000000000000 In SUPER-cell, number of atoms: 8 40 112 total: 160 POSCAR_STRCT atoms = 160 Accepted radius = 11 with 160 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [8, 40, 112] solid atom IDs: 1:160 liquid atom IDs: 161:320 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 = 28243.812000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5893.616616 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -15682.651050 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -5379.435563 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 5893.369332 Step reduced to 0.0025 New scale = 1.0125000000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 13493.690110 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -4822.510480 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 34019.748200 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 18491.970100 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = 8763.447940 New scale = 1.0525000000000002 ============================== Iteration 4 Current scale = 1.0525000000000002 Pressure = 4165.796940 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 19053.346500 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 14977.024670 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 3402.866400 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/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 = 6622.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.1258627851967 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: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = 8358.098020 New scale = 1.0825000000000002 ============================== Iteration 2 Current scale = 1.0825000000000002 Pressure = 10722.423155 New scale = 1.0925000000000002 ============================== Iteration 3 Current scale = 1.0925000000000002 Pressure = 6564.404260 New scale = 1.1025000000000003 ============================== Iteration 4 Current scale = 1.1025000000000003 Pressure = 680.686600 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/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 = 10794.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10795.016834815167 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: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = 6985.095100 New scale = 1.0825000000000002 ============================== Iteration 2 Current scale = 1.0825000000000002 Pressure = 3312.674630 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/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 = 10859.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10900.154116337915 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: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = -8775.109660 Step reduced to 0.005 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = -2346.228790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 7984.671780 New scale = 1.0775000000000003 ============================== Iteration 2 Current scale = 1.0775000000000003 Pressure = -1064.924900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 2037.066900 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: 1.0825000000000002 ============================== Iteration 1 Current scale = 1.0825000000000002 Pressure = -1842.957500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0825000000000002 ============================== Iteration 1 Current scale = 1.0825000000000002 Pressure = 6416.346310 New scale = 1.0925000000000002 ============================== Iteration 2 Current scale = 1.0925000000000002 Pressure = -3312.457300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = -655.536540 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 2 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2000.93 K Uncertainty = 579.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2000.9270960319998 578.54337840404025 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 2 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: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = -8636.486847 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 2 Current scale = 1.0725000000000005 Pressure = -7035.074090 New scale = 1.0675000000000006 ============================== Iteration 3 Current scale = 1.0675000000000006 Pressure = -816.622158 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: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = -607.605220 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/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 | 2 | 2 | 4 2200 | 1 | 0 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2042.98 K Uncertainty = 10598.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2042.9848686000000 10599.787085659813 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 2 2 4 2200 1 0 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: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 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: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = -6210.550980 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 2 Current scale = 1.0725000000000005 Pressure = -3316.657350 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: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = -909.730270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = -4764.515750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0925000000000002 ============================== Iteration 1 Current scale = 1.0925000000000002 Pressure = -6115.899790 Step reduced to 0.005 New scale = 1.0875000000000004 ============================== Iteration 2 Current scale = 1.0875000000000004 Pressure = -2543.098900 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 11 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 | 0 | 1 | 1 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1835.14 K Uncertainty = 321.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1835.7571874351420 323.77251260845850 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 2 2 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 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: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = -2900.408940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = -2075.437020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = -6057.563173 Step reduced to 0.005 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = -5815.072640 New scale = 1.0575000000000008 ============================== Iteration 3 Current scale = 1.0575000000000008 Pressure = 7411.510790 Step reduced to 0.0025 New scale = 1.0600000000000007 ============================== Iteration 4 Current scale = 1.0600000000000007 Pressure = 1151.560290 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = 428.332800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = -2165.640500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = -3627.425282 Converged! Now running full trajectory... Completed! ============================== 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 /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 14 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 | 1 | 3 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1812.52 K Uncertainty = 281.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1812.5423261771739 283.00190399852971 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 3 1 4 1875 1 3 4 2000 2 2 4 2200 1 3 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: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 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: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = -5450.931950 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = -502.977102 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 14 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 | 1 | 3 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1856.77 K Uncertainty = 189.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1855.1745586644190 188.79231286697976 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 3 1 4 1875 1 3 4 2000 2 2 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 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 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: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -768.249260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -672.025580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 1435.827430 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 14 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 | 1 | 3 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1909.66 K Uncertainty = 105.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1910.1036929029488 105.31572860623248 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 1 3 4 2000 2 2 4 2200 1 3 4 2400 0 4 4 2800 0 1 1 current fit 1 1910.1036929029488 105.31572860623248 possibilities: current fit 1 1909.8880281723984 105.39285585010209 possibilities: 500.00000000000000 2 0 2 1 1910.2429295492643 105.87296740019501 1000.0000000000000 2 0 2 1 1909.5564845369161 103.66595877119107 1000.0000000000000 2 0 2 1 1910.8450692844126 104.75815339683828 1500.0000000000000 2 0 2 1 1914.1931691779182 99.028499760826534 1500.0000000000000 2 0 2 1 1914.2520281349393 98.887859308697017 1625.0000000000000 8 0 8 1 1929.8634572815149 85.416746706458667 1625.0000000000000 7 1 8 1 1902.5868043927926 111.22457521356711 1750.0000000000000 6 2 8 1 1916.8951387230884 97.083435182178121 1750.0000000000000 5 3 8 1 1881.0302247940729 111.41039534034346 1875.0000000000000 2 6 8 1 1863.6828163489054 96.496316963099559 1875.0000000000000 5 3 8 1 1979.1500571931908 99.712628465903393 2000.0000000000000 4 4 8 1 1926.2994044689679 103.11149641356940 2000.0000000000000 2 6 8 1 1856.9856387826878 80.673623633281380 2200.0000000000000 2 6 8 1 1911.0720675892226 101.02803729114748 2200.0000000000000 2 6 8 1 1911.2669840760523 101.26099744638522 2400.0000000000000 0 8 8 1 1892.4754473454097 82.395717051488248 2400.0000000000000 1 7 8 1 1922.1041620716273 117.31415598760326 2800.0000000000000 0 2 2 1 1906.2326950109903 98.174726324052713 750.00000000000000 4 0 4 1 1910.3612963828305 104.26804896174053 1250.0000000000000 4 0 4 1 1913.2036520646170 95.447163101533491 1562.5000000000000 4 0 4 1 1924.1409227302868 86.266837388426694 1687.5000000000000 3 1 4 1 1909.2269629009616 102.22530877730375 1812.5000000000000 2 2 4 1 1891.3491416300067 101.24691524242115 1937.5000000000000 1 3 4 1 1876.4522878632865 91.552625818523893 2100.0000000000000 1 3 4 1 1901.9122996661813 94.529768474960264 2300.0000000000000 0 4 4 1 1888.5404240076909 80.817069792121998 2600.0000000000000 0 4 4 1 1897.9379315795859 86.027787982806416 === 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 2 MD duplicate(s) at 2800.0000000000000 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 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 2800, 2800, 2 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.1025000000000003 ============================== Iteration 1 Current scale = 1.1025000000000003 Pressure = 1376.940710 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 15 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 | 1 | 3 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1906.09 K Uncertainty = 98.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1906.2650279774984 98.500156500287886 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 1 3 4 2000 2 2 4 2200 1 3 4 2400 0 4 4 2800 0 2 2 current fit 1 1906.2650279774984 98.500156500287886 possibilities: current fit 1 1905.6383624457301 98.264514274412136 possibilities: 500.00000000000000 2 0 2 1 1905.8508005800068 98.069827020310413 1000.0000000000000 2 0 2 1 1906.4959534035086 97.714140196001964 1000.0000000000000 2 0 2 1 1906.2795418369381 97.532267899555237 1500.0000000000000 2 0 2 1 1910.7563116400129 93.144905923978499 1500.0000000000000 2 0 2 1 1910.2280196525412 93.634134614880963 1625.0000000000000 8 0 8 1 1926.6546453434762 81.286187026023100 1625.0000000000000 7 1 8 1 1896.2115236618890 100.83455062313719 1750.0000000000000 6 2 8 1 1912.8887111993363 89.369252082344005 1750.0000000000000 5 3 8 1 1875.5296849302242 100.74283723890670 1875.0000000000000 2 6 8 1 1862.2476454572075 90.732713154192922 1875.0000000000000 5 3 8 1 1972.4471559881249 89.648065988011354 2000.0000000000000 4 4 8 1 1922.8708389577719 95.475360030435951 2000.0000000000000 2 6 8 1 1856.9740817121224 78.468118813811500 2200.0000000000000 2 6 8 1 1909.4824646139145 96.400547837622526 2200.0000000000000 2 6 8 1 1908.8893244270191 96.045355365096853 2400.0000000000000 0 8 8 1 1892.3952256300172 81.089815937283291 2400.0000000000000 1 7 8 1 1919.4420349563268 110.44392749509400 2800.0000000000000 0 4 4 1 1901.9403953224651 90.451611025342132 750.00000000000000 4 0 4 1 1905.5820007047441 97.566902263895273 1250.0000000000000 4 0 4 1 1909.8879501221923 91.318682150425332 1562.5000000000000 4 0 4 1 1921.2211907956055 83.035919284925669 1687.5000000000000 3 1 4 1 1903.1932822406898 93.705096865363359 1812.5000000000000 2 2 4 1 1887.2434895771009 93.330089349976546 1937.5000000000000 1 3 4 1 1875.3886208012536 86.833705723494162 2100.0000000000000 1 3 4 1 1901.2728966998129 90.147400177177062 2300.0000000000000 0 4 4 1 1888.5811898089630 80.045380123083561 2600.0000000000000 0 4 4 1 1897.2105077464100 84.095778832513489 === 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 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 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 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = -8685.975190 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 2912.393210 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 15 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 | 1 | 3 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1910.18 K Uncertainty = 93.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1909.9957743103228 92.890180198040213 500 1 0 1 1000 1 0 1 1500 2 0 2 1625 4 0 4 1750 3 1 4 1875 1 3 4 2000 2 2 4 2200 1 3 4 2400 0 4 4 2800 0 2 2 current fit 1 1909.9957743103228 92.890180198040213 possibilities: current fit 1 1910.2141488370985 93.549807962369954 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 -7.328456 0.129914 1008.205228 13.581135 -73.466775 -0.00000035 down 1.210e-08 1500/1 -7.184489 0.195560 1517.664005 15.666803 -391.401229 -0.00000133 down 7.160e-07 1500/2 -7.198506 0.196514 1525.064030 15.385393 -4791.966767 -0.00000308 down 1.510e-07 1625/1 -7.154145 0.208408 1617.372280 15.647145 -5194.073978 0.00000038 up 2.860e-06 1625/2 -7.171385 0.209341 1624.611280 15.753843 -515.753152 -0.00000158 down 1.810e-07 1625/3 -7.171877 0.208920 1621.343925 15.538057 -369.270221 -0.00000043 down 4.930e-07 1625/4 -7.187992 0.208047 1614.568665 15.407811 -3023.257292 -0.00000210 down 4.870e-07 1750/1 -7.113612 0.224409 1741.542920 16.272361 2247.152110 -0.00000058 down 2.000e-06 1750/2 -7.110395 0.226989 1761.570485 16.180912 2322.248620 -0.00000437 down 2.000e-06 1750/3 -7.110441 0.224514 1742.361605 16.113605 6938.080220 -0.00000280 down 7.930e-07 1750/4 -7.114602 0.224473 1742.043080 16.083063 669.377920 -0.00000227 down 3.170e-06 1875/1 -7.112855 0.242620 1882.870480 16.293816 3543.006970 -0.00000096 down 5.810e-06 1875/2 -7.100900 0.242754 1883.915090 16.352220 3855.807674 -0.00000808 down 8.480e-06 1875/3 -7.109608 0.243112 1886.695810 16.261065 3827.709762 -0.00000327 down 1.150e-05 1875/4 -7.116901 0.245203 1902.923355 16.634249 -183.975691 -0.00000600 down 2.570e-06 2000/1 -7.093903 0.256035 1986.979125 16.540090 -1890.652521 -0.00000752 down 1.970e-06 2000/2 -7.055066 0.259989 2017.669705 16.452068 2142.559543 -0.00000332 down 5.150e-06 2000/3 -7.086850 0.262069 2033.808420 16.822516 4284.411662 -0.00000454 down 7.460e-06 2000/4 -7.070344 0.259588 2014.552765 16.752640 -583.812855 -0.00000859 down 1.250e-06 2200/1 -7.032011 0.280310 2175.373230 17.236988 3628.227852 -0.00000676 down 2.750e-06 2200/2 -7.003231 0.283004 2196.274085 17.417067 4217.588096 -0.00000357 down 2.070e-05 2200/3 -7.012448 0.283933 2203.490310 17.311328 4184.251221 -0.00000024 down 1.410e-05 2200/4 -7.030621 0.281206 2182.327660 17.311711 4794.321754 -0.00000186 down 8.910e-06 2400/1 -6.959204 0.308299 2392.582855 17.201660 10892.380580 -0.00000145 down 2.080e-05 2400/2 -6.967116 0.307273 2384.621180 17.260767 10913.395308 -0.00000310 down 1.400e-05 2400/3 -6.994315 0.306737 2380.461440 17.626654 4529.481131 -0.00000446 down 1.390e-05 2400/4 -6.960925 0.307486 2386.275080 17.558786 6397.305963 -0.00000425 down 3.200e-05 2800/1 -6.848637 0.357097 2771.282630 18.367071 9319.817535 -0.00000738 down 5.800e-05 2800/2 -6.869311 0.361092 2802.283655 18.273071 14978.964110 -0.00000495 down 4.470e-05 500/1 -7.406717 0.064713 502.214590 13.191456 2548.061029 -0.00000030 down 1.450e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 15 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 | 1 | 3 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1910.30 K Uncertainty = 93.35 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/3fe4ef82-c77b-40c5-93b5-d80fd36c8395/Y4P20O56/Dir_lammps/cost_table.out Collected 86 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 30 Total log files (incl. subruns) = 86 Total wall time = 31:27:46 Total seconds = 113266 Total GPU hours = 31.46 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1910.2981225017454 STD_LMP = 93.35288502752915 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.08893719 PBE_energy_eV_per_atom = -7.07306691 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.08682587 PBE_energy_eV_per_atom = -7.08037739 DH_LMP_raw_PBE = 0.00211131 eV/atom DH_LMP_PBE = 0.00973930 eV/atom DH_PBE = 0.00031751 eV/atom Cp_solid_PBE = 2.30016648e-04 eV/atom/K Cp_liquid_PBE = 2.27662496e-04 eV/atom/K Cp_avg_PBE = 2.28839572e-04 eV/atom/K DeltaT_PBE = -33.33 K DH_raw_PBE = -0.00731048 eV/atom MT_PBE = 62.27734162 K