======================================================================================================= 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: -6.4713784600000004 6.7252540800000000 6.4063393699999995 -9.0599298700000013 -2.2417513299999996 -6.4063373599999993 -2.5885514100000000 -8.9670054799999992 6.4063454000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.320 11.320 11.320 88.877 91.124 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -4.9527737277127740E-002 -6.9338864624844981E-002 -1.9811086945241311E-002 5.1470769562438415E-002 -1.7156938546923423E-002 -6.8627638130224225E-002 5.2031783762921037E-002 -5.2031783637942343E-002 5.2031783325495629E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps ['W'] elements: ['W'] counts: [91] solid atom IDs: 1:91 liquid atom IDs: 92:182 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 = -22293.339600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 9415.715970 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -6550.262510 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 1402.433346 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99625 ============================== Iteration 1 Current scale = 0.99625 Pressure = 22352.386270 New scale = 1.0062499999999999 ============================== Iteration 2 Current scale = 1.0062499999999999 Pressure = -50318.129400 Step reduced to 0.005 New scale = 1.00125 ============================== Iteration 3 Current scale = 1.00125 Pressure = -15349.823190 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 22352.386240 Step reduced to 0.0025 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 3322.544400 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 24521.826200 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -45738.865600 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -12549.307530 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 24521.823700 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 5498.683353 New scale = 1.00375 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 21154.576990 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -44882.544400 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -12919.733860 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 21154.647280 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 3755.957830 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/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 = 6619.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.1762933343080 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: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 94185.950700 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = 32233.724260 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = -23457.697276 Step reduced to 0.005 New scale = 1.0212500000000002 ============================== Iteration 4 Current scale = 1.0212500000000002 Pressure = 3961.333410 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/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 = 9741.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9716.8798332280858 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: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 23557.206100 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -19776.448280 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = -5086.895410 New scale = 1.0212500000000004 ============================== Iteration 4 Current scale = 1.0212500000000004 Pressure = 23538.877100 Step reduced to 0.0025 New scale = 1.0237500000000004 ============================== Iteration 5 Current scale = 1.0237500000000004 Pressure = 9569.433660 New scale = 1.0262500000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/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 = 12744.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12743.992098428662 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 45289.789000 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 1252.539370 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/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 = 17721.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17745.782008286827 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: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = -8217.641411 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = 9951.461420 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -787.319354 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17695.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17704.830836018475 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 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 15489.561840 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = -35220.837310 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = -13479.863840 New scale = 1.0262500000000006 ============================== Iteration 4 Current scale = 1.0262500000000006 Pressure = 15359.441900 Step reduced to 0.0025 New scale = 1.0287500000000005 ============================== Iteration 5 Current scale = 1.0287500000000005 Pressure = -647.702210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 4156.164610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = -178.689320 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -8450.324402 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 2 Current scale = 1.0287500000000005 Pressure = 18963.087200 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = 2822.577380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 14501.543060 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = -29125.679583 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 3 Current scale = 1.0362500000000006 Pressure = -10699.012550 New scale = 1.0312500000000007 ============================== Iteration 4 Current scale = 1.0312500000000007 Pressure = 16775.870480 Step reduced to 0.0025 New scale = 1.0337500000000006 ============================== Iteration 5 Current scale = 1.0337500000000006 Pressure = 1742.741983 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = -4993.792059 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3657.82 K Uncertainty = 301.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3657.5629568294453 296.26454838863361 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = -15552.354428 Step reduced to 0.005 New scale = 1.0237500000000006 ============================== Iteration 2 Current scale = 1.0237500000000006 Pressure = 12604.785060 Step reduced to 0.0025 New scale = 1.0262500000000006 ============================== Iteration 3 Current scale = 1.0262500000000006 Pressure = -1298.324410 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 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 3200 | 1 | 0 | 1 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3668.51 K Uncertainty = 182.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3669.5182639587129 182.17787472567932 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0262500000000006 ============================== Iteration 1 Current scale = 1.0262500000000006 Pressure = -14705.138800 Step reduced to 0.005 New scale = 1.0212500000000007 ============================== Iteration 2 Current scale = 1.0212500000000007 Pressure = 5828.298690 Step reduced to 0.0025 New scale = 1.0237500000000006 ============================== Iteration 3 Current scale = 1.0237500000000006 Pressure = -4643.051910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0237500000000006 ============================== Iteration 1 Current scale = 1.0237500000000006 Pressure = 2985.842110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0237500000000006 ============================== Iteration 1 Current scale = 1.0237500000000006 Pressure = 5253.736550 New scale = 1.0337500000000006 ============================== Iteration 2 Current scale = 1.0337500000000006 Pressure = -41379.571300 Step reduced to 0.005 New scale = 1.0287500000000007 ============================== Iteration 3 Current scale = 1.0287500000000007 Pressure = -21583.413466 New scale = 1.0237500000000008 ============================== Iteration 4 Current scale = 1.0237500000000008 Pressure = 5151.092670 Step reduced to 0.0025 New scale = 1.0262500000000008 ============================== Iteration 5 Current scale = 1.0262500000000008 Pressure = -9430.619382 Step reduced to 0.00125 New scale = 1.0250000000000008 Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/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 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.77 K Uncertainty = 113.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3679.9736704597826 113.39954240339839 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 4 4 4400 0 1 1 current fit 1 3679.9736704597826 113.39954240339839 possibilities: current fit 0 3679.9736704597826 113.39954240339839 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 -12.819610 0.127915 995.061729 16.455123 344.474886 -0.00000056 down 9.060e-09 1500/1 -12.745486 0.193460 1504.943555 16.639281 -5968.045268 0.00000051 up 3.300e-10 2000/1 -12.674083 0.262861 2044.815765 16.807145 -7539.138840 -0.00000033 down 2.030e-08 2800/1 -12.549477 0.359830 2799.149250 16.827091 31153.825650 -0.00001032 down 6.270e-08 3200/1 -12.469221 0.412230 3206.766635 16.958287 37765.515100 -0.00001667 down 1.210e-07 3200/2 -12.467878 0.414390 3223.572290 17.030942 24711.691300 -0.00001034 down 2.300e-08 3200/3 -12.464301 0.414157 3221.756300 17.032173 27098.011700 -0.00001774 down 2.230e-09 3200/4 -12.462619 0.410254 3191.396165 16.969327 37066.959150 -0.00001817 down 8.910e-08 3600/1 -12.352947 0.467324 3635.353805 17.317648 18566.033850 -0.00001885 down 2.040e-08 3600/2 -12.024954 0.464512 3613.479075 18.195317 -1200.379404 0.00000249 up 7.470e-06 3600/3 -12.221146 0.468920 3647.768250 17.972771 -34257.400200 -0.00003931 down 3.720e-07 3600/4 -12.306413 0.469805 3654.650520 17.566164 -4868.675183 -0.00004460 down 1.490e-07 4000/1 -11.776552 0.510761 3973.252165 19.037934 -12454.884980 0.00001589 up 4.750e-05 4000/2 -11.735468 0.511576 3979.588245 19.243818 -18716.047570 0.00002287 up 7.710e-05 4000/3 -11.789102 0.511827 3981.541860 19.077950 -18052.564470 0.00001313 up 3.640e-05 4000/4 -11.775025 0.514239 4000.306270 19.137808 -21942.706200 0.00001389 up 5.720e-05 4400/1 -11.663773 0.561513 4368.057715 19.534877 -19485.973165 0.00001932 up 5.130e-05 500/1 -12.887128 0.062530 486.424323 16.312754 -48.563260 0.00000021 up 2.790e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/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 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3679.87 K Uncertainty = 113.25 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/cost_table.out Collected 79 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 79 Total wall time = 10:40:45 Total seconds = 38445 Total GPU hours = 10.68 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3679.873571434517 STD_LMP = 113.25463989927087 SOLID (PBE present only): lammps_poteng_eV_per_atom = -12.40645487 PBE_energy_eV_per_atom = -12.48459348 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.81214088 PBE_energy_eV_per_atom = -11.95457121 DH_LMP_raw_PBE = 0.59431399 eV/atom DH_LMP_PBE = 0.45392235 eV/atom DH_PBE = 0.38963063 eV/atom Cp_solid_PBE = 1.70614838e-04 eV/atom/K Cp_liquid_PBE = 4.30339286e-04 eV/atom/K Cp_avg_PBE = 2.55922257e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.53002227 eV/atom MT_PBE = 3158.67122682 K