======================================================================================================= 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: 28 4 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: 28 4 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps ['N', 'C', 'Zr'] elements: ['N', 'C', 'Zr'] counts: [28, 4, 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 = -16035.958860 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 12487.593340 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -1891.081470 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 = 21540.246800 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -36595.833600 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -8769.672260 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 21540.245070 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 6285.634760 New scale = 1.0025 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 = 17476.640700 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -38374.211200 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -12682.456600 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 17476.594800 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 2692.257748 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 24892.885900 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -24221.361820 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -5.507493 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/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 = 6618.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.1472284174079 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 39492.521800 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -11613.040904 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 13600.076470 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 1080.166670 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/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 = 9712.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9728.1229409978114 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 39953.519000 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 7935.764320 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -28260.963530 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -20405.298750 New scale = 1.0275000000000005 ============================== Iteration 5 Current scale = 1.0275000000000005 Pressure = 7790.425670 Step reduced to 0.0025 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/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 = 12762.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12783.983417614172 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 44984.788600 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 10347.787869 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -14653.041003 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -12296.569400 New scale = 1.0400000000000007 ============================== Iteration 5 Current scale = 1.0400000000000007 Pressure = 23726.002900 Step reduced to 0.0025 New scale = 1.0425000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 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 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15675.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15705.111150788791 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 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 40793.523400 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = 12749.933000 New scale = 1.0625000000000007 ============================== Iteration 3 Current scale = 1.0625000000000007 Pressure = -10521.146120 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 4 Current scale = 1.0575000000000008 Pressure = 20893.417670 Step reduced to 0.0025 New scale = 1.0600000000000007 ============================== Iteration 5 Current scale = 1.0600000000000007 Pressure = 7643.810640 New scale = 1.0625000000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/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 4400 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20858.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20805.488135143030 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 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -5958.294960 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = 18829.565100 Step reduced to 0.0025 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = 21417.758410 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = 7994.813200 New scale = 1.0450000000000006 ============================== Iteration 5 Current scale = 1.0450000000000006 Pressure = 9287.633700 New scale = 1.0475000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 1 | 0 | 1 4800 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 5007.34 K Uncertainty = 19556.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 5007.3375123999995 19600.184620818116 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 1 0 1 4800 1 0 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 12503.834574 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -8366.045670 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = 6531.644830 Step reduced to 0.0025 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = -9274.673230 Step reduced to 0.00125 New scale = 1.0537500000000006 ============================== Iteration 5 Current scale = 1.0537500000000006 Pressure = -1371.118560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 2565.113070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 10297.451273 New scale = 1.0637500000000006 ============================== Iteration 2 Current scale = 1.0637500000000006 Pressure = 6774.760590 New scale = 1.0737500000000006 ============================== Iteration 3 Current scale = 1.0737500000000006 Pressure = -12101.894900 Step reduced to 0.005 New scale = 1.0687500000000008 ============================== Iteration 4 Current scale = 1.0687500000000008 Pressure = 26549.366600 Step reduced to 0.0025 New scale = 1.0712500000000007 ============================== Iteration 5 Current scale = 1.0712500000000007 Pressure = 132.091750 Converged! Now running full trajectory... Completed! ============================== 5200, 5200, 4 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1100 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -1246.095610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1200 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 10514.923160 New scale = 1.0725000000000007 ============================== Iteration 2 Current scale = 1.0725000000000007 Pressure = 25206.322100 New scale = 1.0825000000000007 ============================== Iteration 3 Current scale = 1.0825000000000007 Pressure = 29108.121100 New scale = 1.0925000000000007 ============================== Iteration 4 Current scale = 1.0925000000000007 Pressure = 17617.294500 New scale = 1.1025000000000007 ============================== Iteration 5 Current scale = 1.1025000000000007 Pressure = 3677.406270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1300 ... Using scale from current temperature folder: 1.1025000000000007 ============================== Iteration 1 Current scale = 1.1025000000000007 Pressure = 6221.069700 New scale = 1.1125000000000007 ============================== Iteration 2 Current scale = 1.1125000000000007 Pressure = -16676.590220 Step reduced to 0.005 New scale = 1.1075000000000008 ============================== Iteration 3 Current scale = 1.1075000000000008 Pressure = -2059.104100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 1 | 3 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4521.38 K Uncertainty = 396.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4522.7850881117938 393.58336939737040 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 1 0 1 4800 1 3 4 5200 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 16144.499800 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -10506.677292 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -5263.919130 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 6960.451920 Step reduced to 0.0025 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = -11112.393050 Step reduced to 0.00125 New scale = 1.0437500000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = -466.778620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 16683.335412 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = -12470.275683 Step reduced to 0.005 New scale = 1.048750000000001 ============================== Iteration 3 Current scale = 1.048750000000001 Pressure = 11102.747200 Step reduced to 0.0025 New scale = 1.051250000000001 ============================== Iteration 4 Current scale = 1.051250000000001 Pressure = -10486.494015 Step reduced to 0.00125 New scale = 1.050000000000001 ============================== Iteration 5 Current scale = 1.050000000000001 Pressure = -3499.105820 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 4800, 4800, 4 Adaptive temp step = 100 4800 5200, 5200, 4 Adaptive temp step = 100 5200 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 1 | 3 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4716.10 K Uncertainty = 116.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4716.3143404640750 116.82405478464409 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 4 0 4 4800 1 3 4 5200 0 4 4 current fit 1 4716.3143404640750 116.82405478464409 possibilities: current fit 0 4716.3143404640750 116.82405478464409 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 -9.960636 0.130486 1017.430467 12.755217 -3371.365125 -0.00000003 down 1.270e-08 1500/1 -9.894061 0.194890 1519.609410 12.907711 1078.966540 -0.00000120 down 2.780e-09 2000/1 -9.822571 0.259526 2023.592955 13.097940 -565.789773 -0.00000077 down 4.860e-09 2800/1 -9.698854 0.364451 2841.719500 13.462597 -2703.601188 -0.00000260 down 2.720e-08 3600/1 -9.564354 0.468166 3650.406215 13.826257 2658.050035 -0.00000141 down 1.030e-07 4400/1 -9.365151 0.566064 4413.740755 14.467788 -1497.748431 -0.00000007 down 9.110e-08 4400/2 -9.295635 0.578982 4514.471085 14.723063 -3919.886855 0.00000416 up 1.010e-09 4400/3 -9.299502 0.574598 4480.283915 14.774628 -12845.294560 0.00000220 up 2.160e-07 4400/4 -9.259506 0.557191 4344.561790 14.806239 -2625.575146 -0.00000098 down 8.570e-08 4800/1 -9.134007 0.612009 4771.986120 15.191415 8992.328627 0.00002004 up 4.180e-07 4800/2 -8.745687 0.602218 4695.645320 15.993317 79955.020700 0.00007447 up 7.130e-05 4800/3 -8.784808 0.592040 4616.282855 15.910648 74214.966150 0.00007289 up 6.240e-05 4800/4 -8.672359 0.604557 4713.883450 17.400992 26340.215390 0.00001721 up 1.360e-04 500/1 -10.024976 0.064499 502.913641 12.565803 1209.825388 -0.00000017 down 6.480e-10 5200/1 -8.619801 0.671032 5232.209810 17.205206 35956.183650 0.00002654 up 1.010e-04 5200/2 -8.571089 0.649250 5062.368145 17.618411 32916.328165 0.00002059 up 1.880e-04 5200/3 -8.543371 0.663996 5177.342395 18.395572 24229.444575 0.00001394 up 1.620e-04 5200/4 -8.553125 0.669225 5218.113235 18.507671 12168.693805 0.00000952 up 1.590e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 1 | 3 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4716.24 K Uncertainty = 116.21 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/cost_table.out Collected 89 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 89 Total wall time = 10:17:02 Total seconds = 37022 Total GPU hours = 10.28 ==================================== /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps ['N', 'C', 'Zr'] elements: ['N', 'C', 'Zr'] counts: [28, 4, 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/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4800 | 1 | 3 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4715.61 K Uncertainty = 116.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4716.2246260771853 117.54573232605790 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 4 0 4 4800 1 3 4 5200 0 4 4 current fit 1 4716.2246260771853 117.54573232605790 possibilities: current fit 0 4716.2246260771853 117.54573232605790 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 8 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4800, 4800, 4 Adaptive temp step = 100 4800 5200, 5200, 4 Adaptive temp step = 100 5200 4600, 4600, 4 Adaptive temp step = 100 4600 Start running job (temp, id) 4600 1000 ... Using closest available scale or default: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = -20084.474860 Step reduced to 0.005 New scale = 1.045000000000001 ============================== Iteration 2 Current scale = 1.045000000000001 Pressure = -4254.819436 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1100 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = -619.721120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1200 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = 19244.827030 New scale = 1.055000000000001 ============================== Iteration 2 Current scale = 1.055000000000001 Pressure = 18688.964260 New scale = 1.065000000000001 ============================== Iteration 3 Current scale = 1.065000000000001 Pressure = -37230.065200 Step reduced to 0.005 New scale = 1.0600000000000012 ============================== Iteration 4 Current scale = 1.0600000000000012 Pressure = -24008.675380 New scale = 1.0550000000000013 ============================== Iteration 5 Current scale = 1.0550000000000013 Pressure = -17561.383230 New scale = 1.0500000000000014 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1300 ... Using scale from current temperature folder: 1.0500000000000014 ============================== Iteration 1 Current scale = 1.0500000000000014 Pressure = -17951.486741 Step reduced to 0.005 New scale = 1.0450000000000015 ============================== Iteration 2 Current scale = 1.0450000000000015 Pressure = -5257.970315 New scale = 1.0400000000000016 ============================== Iteration 3 Current scale = 1.0400000000000016 Pressure = 20794.877230 Step reduced to 0.0025 New scale = 1.0425000000000015 ============================== Iteration 4 Current scale = 1.0425000000000015 Pressure = 17750.624800 New scale = 1.0450000000000015 ============================== Iteration 5 Current scale = 1.0450000000000015 Pressure = 35979.847700 New scale = 1.0475000000000014 Now running full trajectory... Completed! ============================== 4800, 4800, 8 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1400 ... Using scale from current temperature folder: 1.0712500000000007 ============================== Iteration 1 Current scale = 1.0712500000000007 Pressure = 7163.446260 New scale = 1.0812500000000007 ============================== Iteration 2 Current scale = 1.0812500000000007 Pressure = -283.443559 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1500 ... Using scale from current temperature folder: 1.0812500000000007 ============================== Iteration 1 Current scale = 1.0812500000000007 Pressure = -11592.836760 Step reduced to 0.005 New scale = 1.0762500000000008 ============================== Iteration 2 Current scale = 1.0762500000000008 Pressure = -16881.412180 New scale = 1.071250000000001 ============================== Iteration 3 Current scale = 1.071250000000001 Pressure = -23263.280248 New scale = 1.066250000000001 ============================== Iteration 4 Current scale = 1.066250000000001 Pressure = -33835.088080 New scale = 1.0612500000000011 ============================== Iteration 5 Current scale = 1.0612500000000011 Pressure = -21552.077970 New scale = 1.0562500000000012 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1600 ... Using scale from current temperature folder: 1.0562500000000012 ============================== Iteration 1 Current scale = 1.0562500000000012 Pressure = 25424.042500 New scale = 1.0662500000000013 ============================== Iteration 2 Current scale = 1.0662500000000013 Pressure = -15452.575667 Step reduced to 0.005 New scale = 1.0612500000000014 ============================== Iteration 3 Current scale = 1.0612500000000014 Pressure = -30335.882480 New scale = 1.0562500000000015 ============================== Iteration 4 Current scale = 1.0562500000000015 Pressure = 7126.851394 Step reduced to 0.0025 New scale = 1.0587500000000014 ============================== Iteration 5 Current scale = 1.0587500000000014 Pressure = 2244.247640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1700 ... Using scale from current temperature folder: 1.0587500000000014 ============================== Iteration 1 Current scale = 1.0587500000000014 Pressure = -16944.013580 Step reduced to 0.005 New scale = 1.0537500000000015 ============================== Iteration 2 Current scale = 1.0537500000000015 Pressure = 25454.500800 Step reduced to 0.0025 New scale = 1.0562500000000015 ============================== Iteration 3 Current scale = 1.0562500000000015 Pressure = 3105.261590 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4600 | 4 | 0 | 4 4800 | 1 | 7 | 8 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4736.35 K Uncertainty = 45.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4736.1113429460856 45.501176448005786 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 4 0 4 4600 4 0 4 4800 1 7 8 5200 0 4 4 current fit 1 4736.1113429460856 45.501176448005786 possibilities: current fit 0 4736.1113429460856 45.501176448005786 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 -9.960636 0.130486 1017.430467 12.755217 -3371.365125 -0.00000003 down 1.270e-08 1500/1 -9.894061 0.194890 1519.609410 12.907711 1078.966540 -0.00000120 down 2.780e-09 2000/1 -9.822571 0.259526 2023.592955 13.097940 -565.789773 -0.00000077 down 4.860e-09 2800/1 -9.698854 0.364451 2841.719500 13.462597 -2703.601188 -0.00000260 down 2.720e-08 3600/1 -9.564354 0.468166 3650.406215 13.826257 2658.050035 -0.00000141 down 1.030e-07 4400/1 -9.365151 0.566064 4413.740755 14.467788 -1497.748431 -0.00000007 down 9.110e-08 4400/2 -9.295635 0.578982 4514.471085 14.723063 -3919.886855 0.00000416 up 1.010e-09 4400/3 -9.299502 0.574598 4480.283915 14.774628 -12845.294560 0.00000220 up 2.160e-07 4400/4 -9.259506 0.557191 4344.561790 14.806239 -2625.575146 -0.00000098 down 8.570e-08 4600/1 -9.232634 0.579467 4518.248375 14.784135 11876.592123 0.00001393 up 4.910e-07 4600/2 -9.301289 0.594342 4634.236685 14.704814 -1563.355833 0.00000492 up 2.920e-08 4600/3 -9.206926 0.592844 4622.554690 15.077911 -6564.530586 0.00000516 up 2.900e-07 4600/4 -9.188288 0.583125 4546.770330 15.139696 -5274.359610 0.00000601 up 4.030e-07 4800/1 -9.134007 0.612009 4771.986120 15.191415 8992.328627 0.00002004 up 4.180e-07 4800/2 -8.745687 0.602218 4695.645320 15.993317 79955.020700 0.00007447 up 7.130e-05 4800/3 -8.784808 0.592040 4616.282855 15.910648 74214.966150 0.00007289 up 6.240e-05 4800/4 -8.672359 0.604557 4713.883450 17.400992 26340.215390 0.00001721 up 1.360e-04 4800/5 -8.642422 0.612104 4772.732495 17.745986 24497.580675 0.00001049 up 1.400e-04 4800/6 -8.690794 0.607540 4737.145815 17.097109 32011.568922 0.00002501 up 1.700e-04 4800/7 -8.691438 0.595449 4642.868340 16.789638 50024.731150 0.00005099 up 6.470e-05 4800/8 -8.931168 0.599643 4675.570500 15.479348 51330.132000 0.00005432 up 1.520e-05 500/1 -10.024976 0.064499 502.913641 12.565803 1209.825388 -0.00000017 down 6.480e-10 5200/1 -8.619801 0.671032 5232.209810 17.205206 35956.183650 0.00002654 up 1.010e-04 5200/2 -8.571089 0.649250 5062.368145 17.618411 32916.328165 0.00002059 up 1.880e-04 5200/3 -8.543371 0.663996 5177.342395 18.395572 24229.444575 0.00001394 up 1.620e-04 5200/4 -8.553125 0.669225 5218.113235 18.507671 12168.693805 0.00000952 up 1.590e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 4 | 0 | 4 4600 | 4 | 0 | 4 4800 | 1 | 7 | 8 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4736.28 K Uncertainty = 45.48 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/12434714-98ea-48c1-9527-42fe2c8fc843/N28C4Zr32/Dir_lammps/cost_table.out Collected 125 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 26 Total log files (incl. subruns) = 125 Total wall time = 15:37:15 Total seconds = 56235 Total GPU hours = 15.62 ====================================