======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -10.033910000000001 -7.8214699999999997 8.1283110000000001 0.0000000000000000 7.8214700000000006 8.1283110000000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.034 11.280 11.280 87.796 90.000 90.000 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 0.0000000000000000 -6.3926602032610247E-002 6.3926602032610247E-002 0.0000000000000000 6.1513394357081065E-002 6.1513394357081065E-002 -9.9662046002007190E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps ['Al', 'N'] elements: ['Al', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2913.186960 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 21939.444200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -28709.441600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4189.571470 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 22772.418800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -24688.044580 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -668.230238 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 58594.828700 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 32849.280170 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 3790.085140 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/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 = 6622.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.8380702631348 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 38042.504460 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 18033.659990 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -5738.212460 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = -1216.056560 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9731.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9758.6368397879596 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 38010.787400 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 7733.475270 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = 5579.813691 New scale = 1.0750000000000004 ============================== Iteration 4 Current scale = 1.0750000000000004 Pressure = -14085.694310 Step reduced to 0.005 New scale = 1.0700000000000005 ============================== Iteration 5 Current scale = 1.0700000000000005 Pressure = -6664.959500 New scale = 1.0650000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/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 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14270.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14295.786841800043 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = -12360.239080 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -18994.255030 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = 1130.673290 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13794.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13783.165940295738 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 3003.002470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -3908.846330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 3418.793630 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = -5467.706960 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = 5297.054730 Step reduced to 0.0025 New scale = 1.0625000000000007 ============================== Iteration 3 Current scale = 1.0625000000000007 Pressure = 6762.450620 New scale = 1.0650000000000006 ============================== Iteration 4 Current scale = 1.0650000000000006 Pressure = -3862.072900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = 850.074140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = 12590.433600 New scale = 1.0750000000000006 ============================== Iteration 2 Current scale = 1.0750000000000006 Pressure = -5771.580670 Step reduced to 0.005 New scale = 1.0700000000000007 ============================== Iteration 3 Current scale = 1.0700000000000007 Pressure = 2420.347530 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps ['Al', 'N'] elements: ['Al', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 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 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3234.16 K Uncertainty = 13070.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3234.1598175999998 13119.819009926379 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 0 3 3 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 5395.302140 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -9592.786796 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -304.599920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -3775.548790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -4839.169445 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 1444.587460 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3297.87 K Uncertainty = 164.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3298.1901351912556 165.20635406935295 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 0 4 4 current fit 1 3298.1901351912556 165.20635406935295 possibilities: current fit 0 3298.1901351912556 165.20635406935295 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 774.728426 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 16677.998700 New scale = 1.0650000000000008 ============================== Iteration 2 Current scale = 1.0650000000000008 Pressure = -9247.420040 Step reduced to 0.005 New scale = 1.060000000000001 ============================== Iteration 3 Current scale = 1.060000000000001 Pressure = -1454.832440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.060000000000001 ============================== Iteration 1 Current scale = 1.060000000000001 Pressure = 6962.256910 New scale = 1.070000000000001 ============================== Iteration 2 Current scale = 1.070000000000001 Pressure = -8734.518128 Step reduced to 0.005 New scale = 1.065000000000001 ============================== Iteration 3 Current scale = 1.065000000000001 Pressure = -5423.061677 New scale = 1.0600000000000012 ============================== Iteration 4 Current scale = 1.0600000000000012 Pressure = 1757.768710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0600000000000012 ============================== Iteration 1 Current scale = 1.0600000000000012 Pressure = 9153.172970 New scale = 1.0700000000000012 ============================== Iteration 2 Current scale = 1.0700000000000012 Pressure = -19965.819813 Step reduced to 0.005 New scale = 1.0650000000000013 ============================== Iteration 3 Current scale = 1.0650000000000013 Pressure = 6664.225790 Step reduced to 0.0025 New scale = 1.0675000000000012 ============================== Iteration 4 Current scale = 1.0675000000000012 Pressure = 6290.516620 New scale = 1.0700000000000012 ============================== Iteration 5 Current scale = 1.0700000000000012 Pressure = -5198.654110 Step reduced to 0.00125 New scale = 1.0687500000000012 Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 4410.360370 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps ['Al', 'N'] elements: ['Al', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/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 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3400 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.79 K Uncertainty = 263.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.6503293095993 265.31816526961683 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3400 2 2 4 3600 0 4 4 current fit 1 3399.6503293095993 265.31816526961683 possibilities: current fit 1 3397.4568547872418 262.74959531065622 possibilities: 500.00000000000000 2 0 2 1 3398.7047248350336 262.53859279224389 1000.0000000000000 2 0 2 1 3398.5916417891831 262.86503750212955 1000.0000000000000 2 0 2 1 3398.9134692792804 263.40521356240077 1500.0000000000000 2 0 2 1 3392.3734968718195 246.46930356647545 1500.0000000000000 2 0 2 1 3394.9005311609499 251.15705144898234 2000.0000000000000 2 0 2 1 3386.8375704575574 224.43931776275645 2000.0000000000000 2 0 2 1 3385.7983879640042 223.78657071361772 2800.0000000000000 8 0 8 1 3363.4282418738067 124.43639000677369 2800.0000000000000 7 1 8 1 3260.9922288198795 9862.7285259660493 3200.0000000000000 6 2 8 1 3418.1522828348147 266.76958649498602 3200.0000000000000 6 2 8 1 3416.8865654743736 264.71215295489361 3400.0000000000000 4 4 8 1 3414.9156395491414 249.52691847134528 3400.0000000000000 3 5 8 1 3316.8580854763673 116.74893562850518 3600.0000000000000 0 8 8 1 3314.2685506219809 88.004205363796189 750.00000000000000 4 0 4 1 3399.5537740572058 264.73737105672438 1250.0000000000000 4 0 4 1 3390.4364145848181 239.28676315952865 1750.0000000000000 4 0 4 1 3376.8245905930362 197.61084949532304 2400.0000000000000 4 0 4 1 3364.6076598963500 152.29641212224698 3000.0000000000000 3 1 4 1 3297.4660123561312 2084.2858807548719 3300.0000000000000 2 2 4 1 3376.2911116542541 226.48688055643103 3500.0000000000000 1 3 4 1 3340.1626728198999 124.59268935438500 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 8 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3400, 3400, 4 Adaptive temp step = 100 3400 3400, 3400, 4 Adaptive temp step = 100 3400 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 8 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1400 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = -4328.573580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1500 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 1004.456030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1600 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = -8329.558150 Step reduced to 0.005 New scale = 1.0650000000000008 ============================== Iteration 2 Current scale = 1.0650000000000008 Pressure = -3481.000716 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1700 ... Using scale from current temperature folder: 1.0650000000000008 ============================== Iteration 1 Current scale = 1.0650000000000008 Pressure = -1330.189128 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3400 | 2 | 2 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3314.07 K Uncertainty = 88.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3314.0018131146503 88.152441297829512 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3400 2 2 4 3600 0 8 8 current fit 1 3314.0018131146503 88.152441297829512 possibilities: current fit 1 3314.3045762633215 87.908753942169483 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 -7.306778 0.128721 999.997147 10.912528 -4815.396415 0.00000006 up 1.510e-09 1500/1 -7.236106 0.193412 1502.563060 10.996380 2468.310344 -0.00000028 down 1.700e-08 2000/1 -7.126631 0.258085 2004.984500 10.921813 42888.503000 -0.00000607 down 3.780e-08 2800/1 -6.904732 0.361630 2809.393630 11.701166 -2210.053289 -0.00001802 down 8.210e-08 2800/2 -6.943789 0.364731 2833.487785 11.401992 15468.117630 -0.00001784 down 1.330e-07 2800/3 -6.934285 0.362832 2818.733325 11.638067 -3337.883813 -0.00002894 down 7.940e-08 2800/4 -6.928409 0.363845 2826.602210 11.679366 -15109.158725 -0.00003177 down 2.220e-07 3200/1 -6.819125 0.415115 3224.905655 12.172493 -32953.881800 -0.00003912 down 1.900e-07 3200/2 -6.795262 0.413780 3214.531780 12.392040 -49788.102400 -0.00004696 down 6.690e-07 3200/3 -6.654121 0.423033 3286.419125 12.541755 -18749.009455 -0.00001968 down 1.170e-05 3200/4 -6.762876 0.413315 3210.920265 12.390379 -39729.878350 -0.00003840 down 3.190e-07 3400/1 -6.795026 0.445619 3461.886995 12.233361 -33297.764200 -0.00003477 down 2.460e-07 3400/2 -6.669909 0.446145 3465.970555 12.637221 -38863.798500 -0.00003833 down 1.310e-06 3400/3 -6.344605 0.439280 3412.640465 13.127673 10823.912518 0.00002155 up 7.950e-05 3400/4 -6.324313 0.434411 3374.809450 13.393265 4293.045961 -0.00000001 down 1.070e-04 3600/1 -6.275880 0.460939 3580.898995 13.477850 10857.687795 0.00000418 up 1.080e-04 3600/2 -6.259855 0.459646 3570.853795 13.565188 7014.660525 0.00000374 up 1.370e-04 3600/3 -6.252428 0.467255 3629.963260 13.499185 9222.068000 0.00001257 up 1.010e-04 3600/4 -6.271628 0.465919 3619.585825 13.618594 7382.052070 -0.00000230 down 1.220e-04 3600/5 -6.256554 0.459702 3571.291965 13.667250 12033.436765 0.00000474 up 8.330e-05 3600/6 -6.250380 0.463357 3599.685460 13.618499 -1342.991874 0.00000381 up 1.040e-04 3600/7 -6.250687 0.460833 3580.074895 13.588392 8036.410343 0.00000675 up 9.990e-05 3600/8 -6.267550 0.468466 3639.371430 13.391315 14766.050893 0.00000497 up 1.170e-04 500/1 -7.375653 0.064683 502.506307 10.798103 -2372.722353 -0.00000001 down 2.430e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3400 | 2 | 2 | 4 3600 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3313.80 K Uncertainty = 88.75 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7c74bb38-ec12-40da-83e4-08a9373c665d/Al2N2/Dir_lammps/cost_table.out Collected 78 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 78 Total wall time = 66:24:57 Total seconds = 239097 Total GPU hours = 66.42 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 3313.8003439371973 STD_LMP = 88.7480901599221 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.80504117 PBE_energy_eV_per_atom = -6.79204515 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.29573848 PBE_energy_eV_per_atom = -6.25168475 DH_LMP_raw_PBE = 0.50930268 eV/atom DH_LMP_PBE = 0.43142431 eV/atom DH_PBE = 0.46248203 eV/atom Cp_solid_PBE = 2.09966201e-04 eV/atom/K Cp_liquid_PBE = 1.16985286e-03 eV/atom/K Cp_avg_PBE = 3.14949302e-04 eV/atom/K DeltaT_PBE = 247.27 K DH_raw_PBE = 0.54036040 eV/atom MT_PBE = 3552.35686805 K