======================================================================================================= 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: -5.6197795800000003 -7.9475697800000003 6.4891556799999996 -2.8098912900000004 7.9475698399999999 8.1114537499999990 -10.302931470000001 2.6491899399999999 -4.8668759100000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.699 11.699 11.699 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.7745486858054116E-002 -1.3480554772724579E-002 -7.2794795584300076E-002 -6.1005902054486985E-002 5.9099420596896948E-002 1.7157910441388063E-002 4.6697911884288207E-002 6.0707284913309192E-002 -4.2028120250460911E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps ['Zr', 'N'] elements: ['Zr', 'N'] counts: [66, 66] 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 = -5718.202240 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 24258.074400 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 9200.885030 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5718.214150 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 1736.922605 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 26721.398200 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -35876.821100 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5957.887990 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 26720.012400 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 9957.052890 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 24309.573700 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -35576.502600 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -5837.290580 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 24336.879100 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 8174.816490 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 25949.940600 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -31224.804000 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = -5347.573360 New scale = 1.0087500000000003 ============================== Iteration 4 Current scale = 1.0087500000000003 Pressure = 23357.647300 Step reduced to 0.0025 New scale = 1.0112500000000002 ============================== Iteration 5 Current scale = 1.0112500000000002 Pressure = 8535.190627 New scale = 1.0137500000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/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 = 6614.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.2489810098241 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 54135.162200 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = -993.197426 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/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 = 9740.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9751.8484625266465 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 67991.421300 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = 5990.967430 New scale = 1.0437500000000002 ============================== Iteration 3 Current scale = 1.0437500000000002 Pressure = -19742.080820 Step reduced to 0.005 New scale = 1.0387500000000003 ============================== Iteration 4 Current scale = 1.0387500000000003 Pressure = -14544.829920 New scale = 1.0337500000000004 ============================== Iteration 5 Current scale = 1.0337500000000004 Pressure = 30495.425600 Step reduced to 0.0025 New scale = 1.0362500000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/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 = 12784.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12764.586466192533 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: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 70188.807600 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = 41275.231800 New scale = 1.0562500000000004 ============================== Iteration 3 Current scale = 1.0562500000000004 Pressure = 19875.994200 New scale = 1.0662500000000004 ============================== Iteration 4 Current scale = 1.0662500000000004 Pressure = -2252.098960 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/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 = 17742.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17685.294075462585 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: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = -46368.452600 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = -35256.437100 New scale = 1.0562500000000006 ============================== Iteration 3 Current scale = 1.0562500000000006 Pressure = -23648.357797 New scale = 1.0512500000000007 ============================== Iteration 4 Current scale = 1.0512500000000007 Pressure = -10194.211232 New scale = 1.0462500000000008 ============================== Iteration 5 Current scale = 1.0462500000000008 Pressure = 9087.840054 Step reduced to 0.0025 New scale = 1.0487500000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/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 = 16682.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16631.380297016625 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: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = 3062.438152 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = -7981.478710 Step reduced to 0.005 New scale = 1.0437500000000008 ============================== Iteration 2 Current scale = 1.0437500000000008 Pressure = 18270.795740 Step reduced to 0.0025 New scale = 1.0462500000000008 ============================== Iteration 3 Current scale = 1.0462500000000008 Pressure = 25958.460700 New scale = 1.0487500000000007 ============================== Iteration 4 Current scale = 1.0487500000000007 Pressure = 1352.000577 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = 5846.859467 New scale = 1.0587500000000007 ============================== Iteration 2 Current scale = 1.0587500000000007 Pressure = -5826.009506 Step reduced to 0.005 New scale = 1.0537500000000009 ============================== Iteration 3 Current scale = 1.0537500000000009 Pressure = 14729.907671 Step reduced to 0.0025 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = 13753.288797 New scale = 1.0587500000000007 ============================== Iteration 5 Current scale = 1.0587500000000007 Pressure = -14987.078220 Step reduced to 0.00125 New scale = 1.0575000000000008 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: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = -9366.442146 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = 276.824010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0612500000000005 ============================== Iteration 1 Current scale = 1.0612500000000005 Pressure = 17730.441610 New scale = 1.0712500000000005 ============================== Iteration 2 Current scale = 1.0712500000000005 Pressure = -23397.106270 Step reduced to 0.005 New scale = 1.0662500000000006 ============================== Iteration 3 Current scale = 1.0662500000000006 Pressure = 4264.402410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0662500000000006 ============================== Iteration 1 Current scale = 1.0662500000000006 Pressure = -1941.893840 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4412.42 K Uncertainty = 12038.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4412.4154566703546 12044.256477581312 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 2 2 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: 1.0662500000000006 ============================== Iteration 1 Current scale = 1.0662500000000006 Pressure = 56899.469980 New scale = 1.0762500000000006 ============================== Iteration 2 Current scale = 1.0762500000000006 Pressure = 15000.249370 New scale = 1.0862500000000006 ============================== Iteration 3 Current scale = 1.0862500000000006 Pressure = 26550.711290 New scale = 1.0962500000000006 ============================== Iteration 4 Current scale = 1.0962500000000006 Pressure = 10704.553690 New scale = 1.1062500000000006 ============================== Iteration 5 Current scale = 1.1062500000000006 Pressure = 3967.773640 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 3 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 | 2 | 2 | 4 5000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4376.60 K Uncertainty = 15052.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4376.5993252079998 15058.232982696929 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 2 2 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: 1.1062500000000006 ============================== Iteration 1 Current scale = 1.1062500000000006 Pressure = -13611.675210 Step reduced to 0.005 New scale = 1.1012500000000007 ============================== Iteration 2 Current scale = 1.1012500000000007 Pressure = -14887.159620 New scale = 1.0962500000000008 ============================== Iteration 3 Current scale = 1.0962500000000008 Pressure = 11702.547280 Step reduced to 0.0025 New scale = 1.0987500000000008 ============================== Iteration 4 Current scale = 1.0987500000000008 Pressure = 816.921830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1200 ... Using scale from current temperature folder: 1.0987500000000008 ============================== Iteration 1 Current scale = 1.0987500000000008 Pressure = -382.177600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1300 ... Using scale from current temperature folder: 1.0987500000000008 ============================== Iteration 1 Current scale = 1.0987500000000008 Pressure = -4051.063560 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/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 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 | 2 | 2 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4432.17 K Uncertainty = 165.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4432.9939310827913 167.15952047554450 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 2 2 4 5000 0 4 4 current fit 1 4432.9939310827913 167.15952047554450 possibilities: current fit 0 4432.9939310827913 167.15952047554450 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 -9.991040 0.128871 1000.783130 12.642175 115.223836 -0.00000024 down 1.860e-08 1500/1 -9.923975 0.193629 1503.674130 12.838741 -2910.499736 0.00000056 up 8.750e-09 2000/1 -9.851064 0.255931 1987.493080 13.014874 -257.763575 -0.00000038 down 3.280e-08 2800/1 -9.727560 0.359694 2793.295280 13.325939 4851.662030 -0.00000199 down 8.420e-08 3600/1 -9.521110 0.464869 3610.053920 13.976171 -676.053820 -0.00000224 down 1.140e-07 4000/1 -9.434692 0.516609 4011.860715 14.318853 -4067.211954 -0.00000936 down 3.160e-07 4000/2 -9.442005 0.514616 3996.381155 14.268258 -2458.623490 -0.00000834 down 8.880e-08 4000/3 -9.386490 0.515875 4006.154085 14.485594 -10578.602140 -0.00000418 down 8.340e-08 4000/4 -9.369715 0.511103 3969.098445 14.608161 -14466.436321 -0.00001365 down 7.730e-07 4400/1 -8.897968 0.558085 4333.950035 16.281012 49171.741450 0.00004090 up 1.070e-04 4400/2 -9.236509 0.562310 4366.763155 15.020826 -2118.305225 -0.00000026 down 2.610e-07 4400/3 -8.868172 0.558620 4338.105465 16.532895 43859.420350 0.00004519 up 9.090e-05 4400/4 -9.161928 0.561790 4362.721215 15.253482 10045.957641 0.00000555 up 2.450e-07 500/1 -10.055743 0.064251 498.957288 12.470231 119.929709 0.00000003 up 4.810e-09 5000/1 -8.702058 0.638950 4961.927870 18.251314 12643.599629 0.00000476 up 1.200e-04 5000/2 -8.699247 0.644457 5004.693975 18.068558 14397.483253 0.00001049 up 9.980e-05 5000/3 -8.685589 0.635029 4931.475115 18.132787 16687.424305 0.00001129 up 1.520e-04 5000/4 -8.683111 0.644842 5007.685940 18.125318 19328.543365 0.00001587 up 2.080e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 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 | 2 | 2 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4431.57 K Uncertainty = 165.03 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/cost_table.out Collected 81 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 81 Total wall time = 19:44:20 Total seconds = 71060 Total GPU hours = 19.74 ==================================== /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps ['Zr', 'N'] elements: ['Zr', 'N'] counts: [66, 66] 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/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 6 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 | 2 | 2 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4432.44 K Uncertainty = 165.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4432.1657405773831 165.43641648482205 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 2 2 4 5000 0 4 4 current fit 1 4432.1657405773831 165.43641648482205 possibilities: current fit 0 4432.1657405773831 165.43641648482205 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: 1.0662500000000006 ============================== Iteration 1 Current scale = 1.0662500000000006 Pressure = 39944.139400 New scale = 1.0762500000000006 ============================== Iteration 2 Current scale = 1.0762500000000006 Pressure = 20585.811100 New scale = 1.0862500000000006 ============================== Iteration 3 Current scale = 1.0862500000000006 Pressure = 5566.982319 New scale = 1.0962500000000006 ============================== Iteration 4 Current scale = 1.0962500000000006 Pressure = -9096.328850 Step reduced to 0.005 New scale = 1.0912500000000007 ============================== Iteration 5 Current scale = 1.0912500000000007 Pressure = 10697.265300 Step reduced to 0.0025 New scale = 1.0937500000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1100 ... Using scale from current temperature folder: 1.0937500000000007 ============================== Iteration 1 Current scale = 1.0937500000000007 Pressure = 2362.344380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1200 ... Using scale from current temperature folder: 1.0937500000000007 ============================== Iteration 1 Current scale = 1.0937500000000007 Pressure = 9320.975140 New scale = 1.1037500000000007 ============================== Iteration 2 Current scale = 1.1037500000000007 Pressure = -15682.153320 Step reduced to 0.005 New scale = 1.0987500000000008 ============================== Iteration 3 Current scale = 1.0987500000000008 Pressure = 2142.234270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1300 ... Using scale from current temperature folder: 1.0987500000000008 ============================== Iteration 1 Current scale = 1.0987500000000008 Pressure = -5477.714910 Step reduced to 0.005 New scale = 1.0937500000000009 ============================== Iteration 2 Current scale = 1.0937500000000009 Pressure = -3353.921700 Converged! 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: 1.0662500000000006 ============================== Iteration 1 Current scale = 1.0662500000000006 Pressure = 23998.263400 New scale = 1.0762500000000006 ============================== Iteration 2 Current scale = 1.0762500000000006 Pressure = 6162.074610 New scale = 1.0862500000000006 ============================== Iteration 3 Current scale = 1.0862500000000006 Pressure = -25069.988200 Step reduced to 0.005 New scale = 1.0812500000000007 ============================== Iteration 4 Current scale = 1.0812500000000007 Pressure = -7968.607510 New scale = 1.0762500000000008 ============================== Iteration 5 Current scale = 1.0762500000000008 Pressure = 14521.186300 Step reduced to 0.0025 New scale = 1.0787500000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1500 ... Using scale from current temperature folder: 1.0787500000000008 ============================== Iteration 1 Current scale = 1.0787500000000008 Pressure = -24744.684540 Step reduced to 0.005 New scale = 1.0737500000000009 ============================== Iteration 2 Current scale = 1.0737500000000009 Pressure = -7121.083826 New scale = 1.068750000000001 ============================== Iteration 3 Current scale = 1.068750000000001 Pressure = -388.253077 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1600 ... Using scale from current temperature folder: 1.068750000000001 ============================== Iteration 1 Current scale = 1.068750000000001 Pressure = 8768.715000 New scale = 1.078750000000001 ============================== Iteration 2 Current scale = 1.078750000000001 Pressure = 13605.774290 New scale = 1.088750000000001 ============================== Iteration 3 Current scale = 1.088750000000001 Pressure = -7927.136910 Step reduced to 0.005 New scale = 1.083750000000001 ============================== Iteration 4 Current scale = 1.083750000000001 Pressure = -16216.226068 New scale = 1.0787500000000012 ============================== Iteration 5 Current scale = 1.0787500000000012 Pressure = 2598.884680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1700 ... Using scale from current temperature folder: 1.0787500000000012 ============================== Iteration 1 Current scale = 1.0787500000000012 Pressure = -11746.624650 Step reduced to 0.005 New scale = 1.0737500000000013 ============================== Iteration 2 Current scale = 1.0737500000000013 Pressure = -14043.806700 New scale = 1.0687500000000014 ============================== Iteration 3 Current scale = 1.0687500000000014 Pressure = 8185.235030 Step reduced to 0.0025 New scale = 1.0712500000000014 ============================== Iteration 4 Current scale = 1.0712500000000014 Pressure = -4115.289230 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 14 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 | 2 | 6 | 8 4700 | 0 | 4 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4309.49 K Uncertainty = 89.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4309.0868655170189 89.087917945894759 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 2 6 8 4700 0 4 4 5000 0 4 4 current fit 1 4309.0868655170189 89.087917945894759 possibilities: current fit 0 4309.0868655170189 89.087917945894759 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: 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 4400, 4400, 16 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1800 ... Using scale from current temperature folder: 1.0712500000000014 ============================== Iteration 1 Current scale = 1.0712500000000014 Pressure = 9754.530270 New scale = 1.0812500000000014 ============================== Iteration 2 Current scale = 1.0812500000000014 Pressure = -8977.137460 Step reduced to 0.005 New scale = 1.0762500000000015 ============================== Iteration 3 Current scale = 1.0762500000000015 Pressure = -4750.756820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1900 ... Using scale from current temperature folder: 1.0762500000000015 ============================== Iteration 1 Current scale = 1.0762500000000015 Pressure = -19256.595463 Step reduced to 0.005 New scale = 1.0712500000000016 ============================== Iteration 2 Current scale = 1.0712500000000016 Pressure = 8847.833930 Step reduced to 0.0025 New scale = 1.0737500000000015 ============================== Iteration 3 Current scale = 1.0737500000000015 Pressure = -12933.157806 Step reduced to 0.00125 New scale = 1.0725000000000016 ============================== Iteration 4 Current scale = 1.0725000000000016 Pressure = 809.124267 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2000 ... Using scale from current temperature folder: 1.0725000000000016 ============================== Iteration 1 Current scale = 1.0725000000000016 Pressure = -1360.002850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2100 ... Using scale from current temperature folder: 1.0725000000000016 ============================== Iteration 1 Current scale = 1.0725000000000016 Pressure = -5400.933000 Step reduced to 0.005 New scale = 1.0675000000000017 ============================== Iteration 2 Current scale = 1.0675000000000017 Pressure = 10724.882910 Step reduced to 0.0025 New scale = 1.0700000000000016 ============================== Iteration 3 Current scale = 1.0700000000000016 Pressure = -11358.276440 Step reduced to 0.00125 New scale = 1.0687500000000016 ============================== Iteration 4 Current scale = 1.0687500000000016 Pressure = 17890.255400 Step reduced to 0.000625 New scale = 1.0693750000000017 ============================== Iteration 5 Current scale = 1.0693750000000017 Pressure = 6462.573600 New scale = 1.0700000000000018 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2200 ... Using scale from current temperature folder: 1.0700000000000018 ============================== Iteration 1 Current scale = 1.0700000000000018 Pressure = 2459.956808 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2300 ... Using scale from current temperature folder: 1.0700000000000018 ============================== Iteration 1 Current scale = 1.0700000000000018 Pressure = 6659.543370 New scale = 1.0800000000000018 ============================== Iteration 2 Current scale = 1.0800000000000018 Pressure = -10056.651300 Step reduced to 0.005 New scale = 1.075000000000002 ============================== Iteration 3 Current scale = 1.075000000000002 Pressure = -1857.064968 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2400 ... Using scale from current temperature folder: 1.075000000000002 ============================== Iteration 1 Current scale = 1.075000000000002 Pressure = -13352.439679 Step reduced to 0.005 New scale = 1.070000000000002 ============================== Iteration 2 Current scale = 1.070000000000002 Pressure = 613.109680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2500 ... Using scale from current temperature folder: 1.070000000000002 ============================== Iteration 1 Current scale = 1.070000000000002 Pressure = -2623.112109 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 22 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 | 2 | 14 | 16 4700 | 0 | 4 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4269.30 K Uncertainty = 92.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4269.7155570260884 92.796895379507262 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 2 14 16 4700 0 4 4 5000 0 4 4 current fit 1 4269.7155570260884 92.796895379507262 possibilities: current fit 0 4269.7155570260884 92.796895379507262 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 3600.0000000000000 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 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 28534.080390 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = -15834.889980 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 3 Current scale = 1.0412500000000005 Pressure = 8261.337702 Step reduced to 0.0025 New scale = 1.0437500000000004 ============================== Iteration 4 Current scale = 1.0437500000000004 Pressure = -19504.842030 Step reduced to 0.00125 New scale = 1.0425000000000004 ============================== Iteration 5 Current scale = 1.0425000000000004 Pressure = -22018.925280 New scale = 1.0412500000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = -17523.523180 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 2 Current scale = 1.0362500000000006 Pressure = 15108.261760 Step reduced to 0.0025 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = 3347.730000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = 18232.379540 New scale = 1.0487500000000005 ============================== Iteration 2 Current scale = 1.0487500000000005 Pressure = -32349.480400 Step reduced to 0.005 New scale = 1.0437500000000006 ============================== Iteration 3 Current scale = 1.0437500000000006 Pressure = -12959.862300 New scale = 1.0387500000000007 ============================== Iteration 4 Current scale = 1.0387500000000007 Pressure = -1388.601185 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out Collected 37 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 22 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 | 4 | 0 | 4 4000 | 4 | 0 | 4 4400 | 2 | 14 | 16 4700 | 0 | 4 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4273.13 K Uncertainty = 87.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4273.0337580059322 87.694419079670865 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 4 0 4 4400 2 14 16 4700 0 4 4 5000 0 4 4 current fit 1 4273.0337580059322 87.694419079670865 possibilities: current fit 0 4273.0337580059322 87.694419079670865 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 4200.0000000000000 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 4200, 4200, 4 Adaptive temp step = 100 4200 Start running job (temp, id) 4200 1000 ... Using closest available scale or default: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = -2830.861120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1100 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = 5921.620600 New scale = 1.0675000000000008 ============================== Iteration 2 Current scale = 1.0675000000000008 Pressure = -12525.630803 Step reduced to 0.005 New scale = 1.0625000000000009 ============================== Iteration 3 Current scale = 1.0625000000000009 Pressure = -14022.518910 New scale = 1.057500000000001 ============================== Iteration 4 Current scale = 1.057500000000001 Pressure = -5928.113410 New scale = 1.052500000000001 ============================== Iteration 5 Current scale = 1.052500000000001