======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [16, 16, 32] 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 = -9902.822880 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 17844.392200 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 3629.183514 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 26269.228200 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -29435.540900 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -1969.494205 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 20414.373300 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -32835.259600 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -8139.573031 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 20414.415770 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 5281.013665 New scale = 1.0075 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 20490.346900 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -32996.766100 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -9655.561290 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 20491.441010 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 5465.765740 New scale = 1.0125000000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/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 = 6615.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.9860014973619 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: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 47978.771930 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -5991.028070 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 19136.353130 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 13891.179360 New scale = 1.0225000000000002 ============================== Iteration 5 Current scale = 1.0225000000000002 Pressure = -3217.148980 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/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 = 9752.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9729.9754934857610 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 44218.416120 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 8031.328964 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = -14692.370361 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -11768.886839 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = 11983.389210 Step reduced to 0.0025 New scale = 1.0350000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12755.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12780.134408598664 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 52968.199684 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 54678.624300 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -2951.789170 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17751.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17732.631070574393 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -24016.896640 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -34462.947880 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -22354.606540 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = 25171.417700 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = 5350.967340 New scale = 1.0450000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16705.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16688.457673336547 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -55.089960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 29852.147160 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -20425.834250 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -18732.517970 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = 9900.262330 Step reduced to 0.0025 New scale = 1.0475000000000008 ============================== Iteration 5 Current scale = 1.0475000000000008 Pressure = 3982.972780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -17445.017700 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = 27416.129600 Step reduced to 0.0025 New scale = 1.0450000000000008 ============================== Iteration 3 Current scale = 1.0450000000000008 Pressure = 21706.260260 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = 33464.672100 New scale = 1.0500000000000007 ============================== Iteration 5 Current scale = 1.0500000000000007 Pressure = -20908.365603 Step reduced to 0.00125 New scale = 1.0487500000000007 Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -7153.443690 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = 10686.516100 Step reduced to 0.0025 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = 7250.321807 New scale = 1.0550000000000004 ============================== Iteration 4 Current scale = 1.0550000000000004 Pressure = 19743.149800 New scale = 1.0575000000000003 ============================== Iteration 5 Current scale = 1.0575000000000003 Pressure = -15915.248950 Step reduced to 0.00125 New scale = 1.0562500000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = -19140.994440 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = 13567.659680 Step reduced to 0.0025 New scale = 1.0537500000000004 ============================== Iteration 3 Current scale = 1.0537500000000004 Pressure = 15984.376340 New scale = 1.0562500000000004 ============================== Iteration 4 Current scale = 1.0562500000000004 Pressure = 27414.457900 New scale = 1.0587500000000003 ============================== Iteration 5 Current scale = 1.0587500000000003 Pressure = 6934.639712 New scale = 1.0612500000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = -479.491162 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4418.19 K Uncertainty = 10979.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4418.1949497268688 10994.594335246913 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 3 1 4 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 1 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 1 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1000 ... Using closest available scale or default: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = 47295.406500 New scale = 1.0712500000000003 ============================== Iteration 2 Current scale = 1.0712500000000003 Pressure = 39377.298000 New scale = 1.0812500000000003 ============================== Iteration 3 Current scale = 1.0812500000000003 Pressure = 9280.662380 New scale = 1.0912500000000003 ============================== Iteration 4 Current scale = 1.0912500000000003 Pressure = -4561.986240 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 13 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 5000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4420.49 K Uncertainty = 14110.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4420.4903335631188 14124.300967823967 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 3 1 4 5000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1100 ... Using scale from current temperature folder: 1.0912500000000003 ============================== Iteration 1 Current scale = 1.0912500000000003 Pressure = 12949.099410 New scale = 1.1012500000000003 ============================== Iteration 2 Current scale = 1.1012500000000003 Pressure = -8176.712081 Step reduced to 0.005 New scale = 1.0962500000000004 ============================== Iteration 3 Current scale = 1.0962500000000004 Pressure = -6432.277160 New scale = 1.0912500000000005 ============================== Iteration 4 Current scale = 1.0912500000000005 Pressure = -17048.001382 New scale = 1.0862500000000006 ============================== Iteration 5 Current scale = 1.0862500000000006 Pressure = 11258.498800 Step reduced to 0.0025 New scale = 1.0887500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1200 ... Using scale from current temperature folder: 1.0887500000000006 ============================== Iteration 1 Current scale = 1.0887500000000006 Pressure = 7761.223054 New scale = 1.0987500000000006 ============================== Iteration 2 Current scale = 1.0987500000000006 Pressure = 3009.591392 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1300 ... Using scale from current temperature folder: 1.0987500000000006 ============================== Iteration 1 Current scale = 1.0987500000000006 Pressure = -1468.258559 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4542.39 K Uncertainty = 197.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4542.5154648376238 196.94492053951322 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 3 1 4 5000 0 4 4 current fit 1 4542.5154648376238 196.94492053951322 possibilities: current fit 0 4542.5154648376238 196.94492053951322 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 -9.829766 0.128675 1003.314178 13.062210 -571.297734 -0.00000060 down 1.740e-09 1500/1 -9.758746 0.191450 1492.784905 13.233525 -1715.684106 0.00000128 up 2.850e-09 2000/1 -9.686332 0.253817 1979.077300 13.403827 -844.533825 0.00000086 up 8.790e-09 2800/1 -9.524075 0.366126 2854.778765 13.814264 1129.013825 -0.00000209 down 4.480e-08 3600/1 -9.381073 0.472425 3683.616910 14.251620 -5607.291581 -0.00000481 down 8.030e-08 4000/1 -9.304446 0.516943 4030.735175 14.391980 7464.895957 -0.00000693 down 3.850e-08 4000/2 -9.295572 0.520143 4055.685755 14.503965 -1958.624170 -0.00001708 down 2.740e-07 4000/3 -9.244654 0.503740 3927.789755 14.650346 -8787.580291 -0.00001243 down 8.490e-08 4000/4 -9.287811 0.515895 4022.563460 14.548424 -6375.760733 -0.00001638 down 8.670e-08 4400/1 -8.588899 0.556423 4338.573375 16.327361 39702.525515 0.00005898 up 7.660e-05 4400/2 -9.009722 0.564524 4401.739075 15.232204 10520.772902 0.00000846 up 7.030e-08 4400/3 -9.021291 0.572153 4461.220000 15.549615 -19557.243467 -0.00001276 down 2.760e-07 4400/4 -8.914012 0.563162 4391.116170 15.834622 -3501.971780 0.00000004 up 3.580e-07 500/1 -9.895019 0.063660 496.373208 12.890495 157.420977 0.00000026 up 1.540e-09 5000/1 -8.358345 0.629552 4908.776460 18.154264 11615.970822 0.00001358 up 1.110e-04 5000/2 -8.387224 0.642784 5011.950245 18.169926 10472.365685 0.00000150 up 1.510e-04 5000/3 -8.374789 0.631567 4924.485960 18.223260 7969.138990 0.00000479 up 1.500e-04 5000/4 -8.357224 0.637399 4969.964525 18.278171 13016.901948 0.00000812 up 1.600e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4542.05 K Uncertainty = 196.73 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/cost_table.out Collected 86 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 86 Total wall time = 9:42:59 Total seconds = 34979 Total GPU hours = 9.72 ==================================== /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [16, 16, 32] 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/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4542.38 K Uncertainty = 195.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4541.6328824713291 196.98227564872613 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 3 1 4 5000 0 4 4 current fit 1 4541.6328824713291 196.98227564872613 possibilities: current fit 0 4541.6328824713291 196.98227564872613 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K next job: 4 MD duplicate(s) at 4700.0000000000000 K next job: 8 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 4700, 4700, 4 Adaptive temp step = 100 4700 Start running job (temp, id) 4700 1000 ... Using closest available scale or default: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = 7906.110090 New scale = 1.0712500000000003 ============================== Iteration 2 Current scale = 1.0712500000000003 Pressure = -3835.566291 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1100 ... Using scale from current temperature folder: 1.0712500000000003 ============================== Iteration 1 Current scale = 1.0712500000000003 Pressure = 231.625960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1200 ... Using scale from current temperature folder: 1.0712500000000003 ============================== Iteration 1 Current scale = 1.0712500000000003 Pressure = -26044.295940 Step reduced to 0.005 New scale = 1.0662500000000004 ============================== Iteration 2 Current scale = 1.0662500000000004 Pressure = 2725.376520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1300 ... Using scale from current temperature folder: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = -17938.566510 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = -5267.167810 New scale = 1.0562500000000006 ============================== Iteration 3 Current scale = 1.0562500000000006 Pressure = 31010.844100 Step reduced to 0.0025 New scale = 1.0587500000000005 ============================== Iteration 4 Current scale = 1.0587500000000005 Pressure = 43224.997300 New scale = 1.0612500000000005 ============================== Iteration 5 Current scale = 1.0612500000000005 Pressure = 9943.553050 New scale = 1.0637500000000004 Now running full trajectory... Completed! ============================== 4400, 4400, 8 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1400 ... Using scale from current temperature folder: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = -8532.305630 Step reduced to 0.005 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = 24694.539530 Step reduced to 0.0025 New scale = 1.0587500000000003 ============================== Iteration 3 Current scale = 1.0587500000000003 Pressure = 255.335810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1500 ... Using scale from current temperature folder: 1.0587500000000003 ============================== Iteration 1 Current scale = 1.0587500000000003 Pressure = 15005.437820 New scale = 1.0687500000000003 ============================== Iteration 2 Current scale = 1.0687500000000003 Pressure = -27120.681305 Step reduced to 0.005 New scale = 1.0637500000000004 ============================== Iteration 3 Current scale = 1.0637500000000004 Pressure = -1931.108660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1600 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -15088.582420 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -25225.610640 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = 782.445780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1700 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 21925.219900 New scale = 1.0637500000000006 ============================== Iteration 2 Current scale = 1.0637500000000006 Pressure = -27600.278350 Step reduced to 0.005 New scale = 1.0587500000000007 ============================== Iteration 3 Current scale = 1.0587500000000007 Pressure = -18620.088440 New scale = 1.0537500000000009 ============================== Iteration 4 Current scale = 1.0537500000000009 Pressure = 16646.870070 Step reduced to 0.0025 New scale = 1.0562500000000008 ============================== Iteration 5 Current scale = 1.0562500000000008 Pressure = 5034.325730 New scale = 1.0587500000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 9 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 7 | 1 | 8 4700 | 0 | 4 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4489.25 K Uncertainty = 66.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4489.9818853098595 66.724195661379682 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 7 1 8 4700 0 4 4 5000 0 4 4 current fit 1 4489.9818853098595 66.724195661379682 possibilities: current fit 0 4489.9818853098595 66.724195661379682 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4700.0000000000000 K next job: 4 MD duplicate(s) at 4550.0000000000000 K next job: 16 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4700, 4700, 4 Adaptive temp step = 100 4700 4550, 4550, 4 Adaptive temp step = 100 4550 Start running job (temp, id) 4550 1000 ... Using closest available scale or default: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -3865.162270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4550 1100 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -7997.099540 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -11167.783220 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = -98.998609 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4550 1200 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 3197.422230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4550 1300 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 28005.899800 New scale = 1.0637500000000006 ============================== Iteration 2 Current scale = 1.0637500000000006 Pressure = -3405.921390 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 16 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1800 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = 28492.504900 New scale = 1.0687500000000008 ============================== Iteration 2 Current scale = 1.0687500000000008 Pressure = -21399.548840 Step reduced to 0.005 New scale = 1.0637500000000009 ============================== Iteration 3 Current scale = 1.0637500000000009 Pressure = -38452.267740 New scale = 1.058750000000001 ============================== Iteration 4 Current scale = 1.058750000000001 Pressure = -9695.523170 New scale = 1.053750000000001 ============================== Iteration 5 Current scale = 1.053750000000001 Pressure = -13083.251300 New scale = 1.0487500000000012 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1900 ... Using scale from current temperature folder: 1.0487500000000012 ============================== Iteration 1 Current scale = 1.0487500000000012 Pressure = 48064.922900 New scale = 1.0587500000000012 ============================== Iteration 2 Current scale = 1.0587500000000012 Pressure = 19811.383500 New scale = 1.0687500000000012 ============================== Iteration 3 Current scale = 1.0687500000000012 Pressure = 2865.129650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2000 ... Using scale from current temperature folder: 1.0687500000000012 ============================== Iteration 1 Current scale = 1.0687500000000012 Pressure = -16141.991539 Step reduced to 0.005 New scale = 1.0637500000000013 ============================== Iteration 2 Current scale = 1.0637500000000013 Pressure = -8532.994609 New scale = 1.0587500000000014 ============================== Iteration 3 Current scale = 1.0587500000000014 Pressure = 11207.830583 Step reduced to 0.0025 New scale = 1.0612500000000014 ============================== Iteration 4 Current scale = 1.0612500000000014 Pressure = -7575.013820 Step reduced to 0.00125 New scale = 1.0600000000000014 ============================== Iteration 5 Current scale = 1.0600000000000014 Pressure = -3125.220310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2100 ... Using scale from current temperature folder: 1.0600000000000014 ============================== Iteration 1 Current scale = 1.0600000000000014 Pressure = 8148.245707 New scale = 1.0700000000000014 ============================== Iteration 2 Current scale = 1.0700000000000014 Pressure = -12103.979820 Step reduced to 0.005 New scale = 1.0650000000000015 ============================== Iteration 3 Current scale = 1.0650000000000015 Pressure = -22880.639240 New scale = 1.0600000000000016 ============================== Iteration 4 Current scale = 1.0600000000000016 Pressure = -25548.126624 New scale = 1.0550000000000017 ============================== Iteration 5 Current scale = 1.0550000000000017 Pressure = 3380.351530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2200 ... Using scale from current temperature folder: 1.0550000000000017 ============================== Iteration 1 Current scale = 1.0550000000000017 Pressure = 15693.731080 New scale = 1.0650000000000017 ============================== Iteration 2 Current scale = 1.0650000000000017 Pressure = -15108.151910 Step reduced to 0.005 New scale = 1.0600000000000018 ============================== Iteration 3 Current scale = 1.0600000000000018 Pressure = 31450.009900 Step reduced to 0.0025 New scale = 1.0625000000000018 ============================== Iteration 4 Current scale = 1.0625000000000018 Pressure = -2847.444017 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2300 ... Using scale from current temperature folder: 1.0625000000000018 ============================== Iteration 1 Current scale = 1.0625000000000018 Pressure = -16686.016240 Step reduced to 0.005 New scale = 1.0575000000000019 ============================== Iteration 2 Current scale = 1.0575000000000019 Pressure = 4236.498000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2400 ... Using scale from current temperature folder: 1.0575000000000019 ============================== Iteration 1 Current scale = 1.0575000000000019 Pressure = 18807.219330 New scale = 1.067500000000002 ============================== Iteration 2 Current scale = 1.067500000000002 Pressure = 10936.521400 New scale = 1.077500000000002 ============================== Iteration 3 Current scale = 1.077500000000002 Pressure = -14723.497490 Step reduced to 0.005 New scale = 1.072500000000002 ============================== Iteration 4 Current scale = 1.072500000000002 Pressure = -25166.461430 New scale = 1.0675000000000021 ============================== Iteration 5 Current scale = 1.0675000000000021 Pressure = -7097.151070 New scale = 1.0625000000000022 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2500 ... Using scale from current temperature folder: 1.0625000000000022 ============================== Iteration 1 Current scale = 1.0625000000000022 Pressure = 8196.728650 New scale = 1.0725000000000022 ============================== Iteration 2 Current scale = 1.0725000000000022 Pressure = -16443.073190 Step reduced to 0.005 New scale = 1.0675000000000023 ============================== Iteration 3 Current scale = 1.0675000000000023 Pressure = 8249.118595 Step reduced to 0.0025 New scale = 1.0700000000000023 ============================== Iteration 4 Current scale = 1.0700000000000023 Pressure = -10725.873320 Step reduced to 0.00125 New scale = 1.0687500000000023 ============================== Iteration 5 Current scale = 1.0687500000000023 Pressure = -42633.663900 New scale = 1.0675000000000023 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 17 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 11 | 5 | 16 4550 | 0 | 4 | 4 4700 | 0 | 4 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4426.69 K Uncertainty = 28.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4426.6018465632023 28.779493623455146 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 11 5 16 4550 0 4 4 4700 0 4 4 5000 0 4 4 current fit 1 4426.6018465632023 28.779493623455146 possibilities: current fit 0 4426.6018465632023 28.779493623455146 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 -9.829766 0.128675 1003.314178 13.062210 -571.297734 -0.00000060 down 1.740e-09 1500/1 -9.758746 0.191450 1492.784905 13.233525 -1715.684106 0.00000128 up 2.850e-09 2000/1 -9.686332 0.253817 1979.077300 13.403827 -844.533825 0.00000086 up 8.790e-09 2800/1 -9.524075 0.366126 2854.778765 13.814264 1129.013825 -0.00000209 down 4.480e-08 3600/1 -9.381073 0.472425 3683.616910 14.251620 -5607.291581 -0.00000481 down 8.030e-08 4000/1 -9.304446 0.516943 4030.735175 14.391980 7464.895957 -0.00000693 down 3.850e-08 4000/2 -9.295572 0.520143 4055.685755 14.503965 -1958.624170 -0.00001708 down 2.740e-07 4000/3 -9.244654 0.503740 3927.789755 14.650346 -8787.580291 -0.00001243 down 8.490e-08 4000/4 -9.287811 0.515895 4022.563460 14.548424 -6375.760733 -0.00001638 down 8.670e-08 4400/1 -8.588899 0.556423 4338.573375 16.327361 39702.525515 0.00005898 up 7.660e-05 4400/10 -8.487486 0.546744 4263.101815 17.201182 19668.039935 0.00001987 up 1.120e-04 4400/11 -8.954657 0.555080 4328.101155 15.716350 -10833.679210 -0.00000475 down 3.710e-07 4400/12 -8.856805 0.557751 4348.925015 15.761252 14046.602741 0.00001912 up 1.020e-06 4400/13 -8.585734 0.556134 4336.319100 16.279609 42867.721150 0.00005646 up 5.610e-05 4400/14 -8.768382 0.556169 4336.592140 15.862798 29097.078740 0.00003223 up 7.750e-06 4400/15 -8.988418 0.561107 4375.096460 15.436292 -326.888851 0.00000063 up 2.530e-07 4400/16 -8.748074 0.559447 4362.146875 16.062323 20769.174415 0.00002599 up 1.350e-05 4400/2 -9.009722 0.564524 4401.739075 15.232204 10520.772902 0.00000846 up 7.030e-08 4400/3 -9.021291 0.572153 4461.220000 15.549615 -19557.243467 -0.00001276 down 2.760e-07 4400/4 -8.914012 0.563162 4391.116170 15.834622 -3501.971780 0.00000004 up 3.580e-07 4400/5 -8.886382 0.562147 4383.204125 15.812478 152.073358 0.00001173 up 3.850e-07 4400/6 -9.074883 0.561407 4377.430755 15.231264 -4773.311402 -0.00000669 down 4.200e-07 4400/7 -8.929712 0.562300 4384.399015 15.795125 -5887.490240 -0.00000249 down 7.600e-07 4400/8 -8.892078 0.552560 4308.453315 15.719775 6131.799325 0.00002052 up 1.810e-06 4400/9 -9.054578 0.564579 4402.168535 15.206328 3225.635585 0.00000629 up 4.660e-07 4550/1 -8.513508 0.584618 4558.416650 16.697034 34270.556310 0.00004817 up 1.060e-04 4550/2 -8.677016 0.546913 4264.416300 15.856099 45584.213950 0.00006091 up 3.510e-05 4550/3 -8.531141 0.584207 4555.211765 16.629523 39091.291250 0.00006341 up 6.640e-05 4550/4 -8.505548 0.577745 4504.826190 17.056575 24736.973590 0.00002906 up 8.580e-05 4700/1 -8.442978 0.586893 4576.156700 17.558812 16942.996295 0.00001091 up 1.220e-04 4700/2 -8.454016 0.601135 4687.204890 17.371618 22974.875157 0.00001540 up 1.070e-04 4700/3 -8.484556 0.605371 4720.234245 17.226789 19969.204849 0.00001360 up 1.470e-04 4700/4 -8.473761 0.596692 4652.556220 17.123939 25869.289400 0.00002975 up 1.180e-04 500/1 -9.895019 0.063660 496.373208 12.890495 157.420977 0.00000026 up 1.540e-09 5000/1 -8.358345 0.629552 4908.776460 18.154264 11615.970822 0.00001358 up 1.110e-04 5000/2 -8.387224 0.642784 5011.950245 18.169926 10472.365685 0.00000150 up 1.510e-04 5000/3 -8.374789 0.631567 4924.485960 18.223260 7969.138990 0.00000479 up 1.500e-04 5000/4 -8.357224 0.637399 4969.964525 18.278171 13016.901948 0.00000812 up 1.600e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 17 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 11 | 5 | 16 4550 | 0 | 4 | 4 4700 | 0 | 4 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4426.70 K Uncertainty = 28.92 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/e3e1d746-c030-4737-a87f-f568acf3a836/C16N16Zr32/Dir_lammps/cost_table.out Collected 171 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 38 Total log files (incl. subruns) = 171 Total wall time = 21:21:10 Total seconds = 76870 Total GPU hours = 21.35 ==================================== === PBE correction === N rows with PBE energy = 20 MT_LMP = 4426.699128253415 STD_LMP = 28.923772012330414 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.04909391 PBE_energy_eV_per_atom = -9.17448663 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.61857297 PBE_energy_eV_per_atom = -8.77159588 DH_LMP_raw_PBE = 0.43052094 eV/atom DH_LMP_PBE = 0.39760383 eV/atom DH_PBE = 0.36997365 eV/atom Cp_solid_PBE = 2.09814659e-04 eV/atom/K Cp_liquid_PBE = 4.07381034e-04 eV/atom/K Cp_avg_PBE = 3.08597847e-04 eV/atom/K DeltaT_PBE = 106.67 K DH_raw_PBE = 0.40289075 eV/atom MT_PBE = 4119.08008232 K