======================================================================================================= 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: 2.7731910354097399E-002 3.5637412084458503E-002 -9.4301785387883417 -9.4236153951241981 2.7744678829666001E-002 2.7744673850694099E-002 -2.7731921258086101E-002 9.4301788040700263 -3.5637414651096301E-002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.430 9.424 9.430 89.664 89.568 90.337 In UNIT-cell, number of atoms: 30 32 total: 62 Inverse Matrix is: -3.1339643231668421E-004 -0.10611822960067568 3.1339647926635709E-004 -4.0167421552777166E-004 -3.1325237297921330E-004 0.10604496759747732 -0.10604497058014334 -3.1325225943212235E-004 4.0167418646872672E-004 In SUPER-cell, number of atoms: 30 32 total: 62 POSCAR_STRCT atoms = 62 Accepted radius = 11 with 62 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [30, 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 = -5279.208156 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 21374.961900 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 7892.948600 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5279.205352 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 1252.607754 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 = 19908.355140 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -31085.321800 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -6717.830899 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 19908.352680 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 5916.367308 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 = 13436.998200 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -36562.607900 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -13541.796030 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 13437.001260 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = -604.092555 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 22808.091770 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -20108.162500 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -1637.652700 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 6636.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.7985806471897 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: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 36836.923230 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -6695.323730 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 11143.736375 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = 1153.232690 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 9744.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9723.9585380827557 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: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 35515.248900 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = -3494.951787 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12744.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12752.003780522851 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: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 19468.028370 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -14611.106340 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = 991.332091 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 17692.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17732.794032391714 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: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -20365.089020 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 2 Current scale = 1.0287500000000005 Pressure = -7038.319260 New scale = 1.0237500000000006 ============================== Iteration 3 Current scale = 1.0237500000000006 Pressure = 13278.651460 Step reduced to 0.0025 New scale = 1.0262500000000006 ============================== Iteration 4 Current scale = 1.0262500000000006 Pressure = 2707.416828 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 16751.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16723.073744709214 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: 1.0262500000000006 ============================== Iteration 1 Current scale = 1.0262500000000006 Pressure = 21163.452400 New scale = 1.0362500000000006 ============================== Iteration 2 Current scale = 1.0362500000000006 Pressure = -15763.821217 Step reduced to 0.005 New scale = 1.0312500000000007 ============================== Iteration 3 Current scale = 1.0312500000000007 Pressure = 5483.395060 Step reduced to 0.0025 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = -7951.926930 Step reduced to 0.00125 New scale = 1.0325000000000006 ============================== Iteration 5 Current scale = 1.0325000000000006 Pressure = -1901.240870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -7043.929330 Step reduced to 0.005 New scale = 1.0275000000000007 ============================== Iteration 2 Current scale = 1.0275000000000007 Pressure = 12049.492180 Step reduced to 0.0025 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = 3984.606330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 3378.058434 Converged! 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: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -916.700559 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [30, 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 /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4109.42 K Uncertainty = 12136.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4109.4238578883178 12142.311966674335 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 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 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -184.821500 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 2 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4387.94 K Uncertainty = 12366.58 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 2 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4387.94 K Uncertainty = 12351.80 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 2 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4387.94 K Uncertainty = 12344.08 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 2 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4387.94 K Uncertainty = 12376.95 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 2 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4387.94 K Uncertainty = 12377.66 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 2 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4387.94 K Uncertainty = 12353.24 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 2 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4387.94 K Uncertainty = 12372.59 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 2 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4387.94 K Uncertainty = 12333.17 K ==================================== Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12035.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4412.4154566703546 12023.148901406541 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12022.86 K ==================================== === running MPFit === Melting temperature and std error: 4412.4154566703546 12020.919048060250 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 Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12045.61 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12036.08 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12058.64 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12004.95 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12043.68 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 11996.05 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12029.69 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12029.60 K ==================================== Pressure = 16476.036510 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12052.26 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12029.19 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12055.72 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12003.64 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12027.95 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12022.56 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12054.74 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12018.12 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12018.70 K ==================================== Pressure = -2304.297080 Converged! Now running full trajectory... Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12029.65 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12010.51 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12047.14 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12023.23 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12031.70 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12052.83 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12011.55 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12038.78 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12048.28 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 11998.42 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12044.13 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12040.47 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12001.64 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12013.16 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12033.38 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12038.21 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12003.57 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12022.48 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12031.12 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12023.83 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12003.70 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12020.65 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12016.63 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12037.72 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12030.06 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12040.98 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12036.87 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12003.82 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12005.03 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12033.32 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12045.86 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12017.51 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12026.62 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12026.72 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12031.03 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12032.14 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12038.24 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12013.02 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12023.70 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12015.79 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12052.90 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12051.11 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12031.99 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12022.47 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 12025.09 K ==================================== Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 15044.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4376.5993252079998 15033.340014118690 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -5310.982945 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 8093.052710 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 8779.172260 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = -2404.290290 Converged! Now running full trajectory... Pressure = -5985.354170 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = 1562.202095 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 2 | 2 | 4 5000 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4521.43 K Uncertainty = 405.75 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 2 | 2 | 4 5000 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4518.80 K Uncertainty = 402.09 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 2 | 2 | 4 5000 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4518.96 K Uncertainty = 405.89 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 2 | 2 | 4 5000 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4519.23 K Uncertainty = 402.85 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 2 | 2 | 4 5000 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4519.43 K Uncertainty = 400.64 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 2 | 2 | 4 5000 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4520.58 K Uncertainty = 406.24 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 2 | 2 | 4 5000 | 0 | 3 | 3 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4520.80 K Uncertainty = 410.54 K ==================================== Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 4432.65 K Uncertainty = 165.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4432.7781868564662 165.92185472890756 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 4432.7781868564662 165.92185472890756 possibilities: current fit 0 4432.7781868564662 165.92185472890756 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 -9.554183 0.131107 1022.530707 13.919572 -2055.991611 -0.00000127 down 7.190e-09 Cmmm (65) 1500/1 -9.480852 0.191081 1490.286660 14.063877 1775.849300 -0.00000016 down 4.200e-09 Cmmm (65) 2000/1 -9.406887 0.253506 1977.155915 14.257641 720.330395 0.00000033 up 3.720e-09 Cmmm (65) 2800/1 -9.282458 0.357992 2792.066930 14.558585 3619.086960 0.00000009 up 8.550e-09 P1 (1) 3600/1 -9.082991 0.457081 3564.881810 15.128030 -4520.835245 0.00000367 up 1.110e-07 P1 (1) 4000/1 -9.016104 0.524444 4090.261490 15.464223 -12491.223664 0.00000545 up 6.590e-08 P1 (1) 4000/2 -8.924916 0.518413 4043.227730 15.683667 -4018.584325 0.00000565 up 1.360e-07 P1 (1) 4000/3 -8.918014 0.505093 3939.337760 15.472733 14466.323110 0.00002186 up 2.380e-07 P1 (1) 4000/4 -8.961311 0.509403 3972.949890 15.409595 5687.996300 0.00001062 up 1.330e-07 P1 (1) 4400/1 -8.433402 0.544499 4246.678220 16.417627 25551.900165 0.00006991 up 3.580e-05 P1 (1) 4400/2 -8.481610 0.531440 4144.827105 16.134584 41149.204600 0.00008301 up 1.920e-05 P1 (1) 4400/3 -8.788538 0.569222 4439.492720 15.879682 15760.956195 0.00002634 up 2.580e-07 P1 (1) 4400/4 -8.632130 0.555402 4331.710080 15.965055 35709.410000 0.00005451 up 2.290e-07 P1 (1) 500/1 -9.618633 0.064098 499.912514 13.748866 386.226436 0.00000005 up 1.810e-10 Cmmm (65) 5000/1 -8.160843 0.631103 4922.122445 17.771093 13075.190832 0.00001600 up 1.550e-04 P1 (1) 5000/2 -8.144695 0.624849 4873.344375 17.797612 18968.212785 0.00001811 up 1.690e-04 P1 (1) 5000/3 -8.157857 0.633620 4941.750045 17.823791 18575.500460 0.00001672 up 1.340e-04 P1 (1) 5000/4 -8.145594 0.640308 4993.910265 18.044510 18407.809865 0.00001410 up 2.160e-04 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 4432.64 K Uncertainty = 166.83 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/cost_table.out Collected 77 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 77 Total wall time = 14:27:53 Total seconds = 52073 Total GPU hours = 14.46 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4309.724795681342 STD_LMP = 88.92705857829745 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.83249073 PBE_energy_eV_per_atom = -8.94534591 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.18211126 PBE_energy_eV_per_atom = -8.37548289 DH_LMP_raw_PBE = 0.65037946 eV/atom DH_LMP_PBE = 0.49588120 eV/atom DH_PBE = 0.41536476 eV/atom Cp_solid_PBE = 2.28611652e-04 eV/atom/K Cp_liquid_PBE = 2.34883132e-04 eV/atom/K Cp_avg_PBE = 2.31747392e-04 eV/atom/K DeltaT_PBE = 666.67 K DH_raw_PBE = 0.56986302 eV/atom MT_PBE = 3609.95297467 K /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [30, 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 /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 4432.47 K Uncertainty = 165.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4431.9226127708980 165.73759873109026 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 4431.9226127708980 165.73759873109026 possibilities: current fit 0 4431.9226127708980 165.73759873109026 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -13565.287758 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -1289.732169 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 23882.775050 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -1191.505780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -3488.448460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4700 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -5566.884430 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = 13644.752900 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -3702.826681 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -8401.613570 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 2287.585210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1500 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 1331.449058 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1600 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -5158.810960 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = 16658.700870 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = 7038.063694 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = -3304.586880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1700 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 5500.706160 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -26332.199400 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -7403.481800 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 4140.676860 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ce0e814-e8e4-417b-b30b-aea4938f6bde/C30Zr32/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 = 4309.45 K Uncertainty = 88.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4309.7247956813417 88.927058578297448 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 4309.7247956813417 88.927058578297448 possibilities: current fit 0 4309.7247956813417 88.927058578297448 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: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 13244.209080 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -16684.733833 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = -4166.188390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1900 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = 18741.811450 New scale = 1.050000000000001 ============================== Iteration 2 Current scale = 1.050000000000001 Pressure = -12028.400941 Step reduced to 0.005 New scale = 1.045000000000001 ============================== Iteration 3 Current scale = 1.045000000000001 Pressure = 5232.218010 Step reduced to 0.0025 5 New scale = 1.047500000000001 ============================== Iteration 4 Current scale = 1.04750000000000Pressure = 13650.945680 New scale = 1.050000000000001 ============================== Iteration 5 Current scale = 1.050000000000001 Pressure = -9131.167375 Step reduced to 0.00125 New scale = 1.048750000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2000 ... Using scale from current temperature folder: 1.048750000000001 ============================== Iteration 1 Current scale = 1.048750000000001 Pressure = -25232.043810 Step reduced to 0.005 New scale = 1.043750000000001 ============================== Iteration 2 Current scale = 1.043750000000001 Pressure = -13244.005699 New scale = 1.0387500000000012 ============================== Iteration 3 Current scale = 1.0387500000000012 Pressure = -1300.394129 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2100 ... Using scale from current temperature folder: 1.0387500000000012 ============================== Iteration 1 Current scale = 1.0387500000000012 Pressure = -21409.736495 Step reduced to 0.005 New scale = 1.0337500000000013 ============================== Iteration 2 Current scale = 1.0337500000000013 Pressure = -6953.185540 New scale = 1.0287500000000014 ============================== Iteration 3 Current scale = 1.0287500000000014 Pressure = 10638.310300 Step reduced to 0.0025 New scale = 1.0312500000000013 ============================== Iteration 4 Current scale = 1.0312500000000013 Pressure = -3469.913590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2200 ... Using scale from current temperature folder: 1.0312500000000013 ============================== Iteration 1 Current scale = 1.0312500000000013 Pressure = 6637.528054 New scale = 1.0412500000000013 ============================== Iteration 2 Current scale = 1.0412500000000013 Pressure = -20972.863100 Step reduced to 0.005 New scale = 1.0362500000000014 ============================== Iteration 3 Current scale = 1.0362500000000014 Pressure = -9073.953610 New scale = 1.0312500000000016 ============================== Iteration 4 Current scale = 1.0312500000000016 Pressure = 12179.381630 Step reduced to 0.0025 New scale = 1.0337500000000015 ============================== Iteration 5 Current scale = 1.0337500000000015 Pressure = -2683.844920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2300 ... Using scale from current temperature folder: 1.0337500000000015 ============================== Iteration 1 Current scale = 1.0337500000000015 Pressure = 7949.238770 New scale = 1.0437500000000015 ============================== Iteration 2 Current scale = 1.0437500000000015 Pressure = -22062.875670 Step reduced to 0.005 New scale = 1.0387500000000016 ============================== Iteration 3 Current scale = 1.0387500000000016 Pressure = -11911.182959 New scale = 1.0337500000000017 ============================== Iteration 4 Current scale = 1.0337500000000017 Pressure = 7889.794950 Step reduced to 0.0025 New scale = 1.0362500000000017 ============================== Iteration 5 Current scale = 1.0362500000000017 Pressure = -9309.240830 Step reduced to 0.00125 New scale = 1.0350000000000017 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2400 ... Using scale from current temperature folder: 1.0350000000000017 ============================== Iteration 1 Current scale = 1.0350000000000017 Pressure = 13049.557924 New scale = 1.0450000000000017 ============================== Iteration 2 Current scale = 1.0450000000000017 Pressure = -39944.281490 Step reduced to 0.005 New scale = 1.0400000000000018 ============================== Iteration 3 Current scale = 1.0400000000000018 Pressure = -1191.093721 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2500 ... Using scale from current temperature folder: 1.0400000000000018 ============================== Iteration 1 Current scale = 1.0400000000000018 Pressure = -8350.923900 Step reduced to 0.005 New scale = 1.035000000000002 ============================== Iteration 2 Current scale = 1.035000000000002