======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -2.4058218499999988 4.8105153899999999 13.676778700000000 -9.7166689200000000 9.6210307799999999 -5.4692065000000003 -10.678997660000000 -9.6210307799999999 1.5049799999999999E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.696 14.727 14.374 86.969 95.588 91.362 In UNIT-cell, number of atoms: 1 1 2 total: 4 Inverse Matrix is: -1.7016826581073733E-002 -4.2567827718118935E-002 -5.1076241008655800E-002 1.8897993985856665E-002 4.7244984964641655E-002 -4.7244984964641655E-002 6.3476310827819515E-002 -2.4105335367019823E-002 7.6328200468899297E-003 In SUPER-cell, number of atoms: 66 66 132 total: 264 POSCAR_STRCT atoms = 264 Accepted radius = 14 with 264 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps ['Hf', 'Ta', 'C'] elements: ['Hf', 'Ta', 'C'] counts: [66, 66, 132] solid atom IDs: 1:264 liquid atom IDs: 265:528 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 = -8242.916680 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 24381.660700 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 7872.534920 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -8242.947240 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -235.430548 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 = 22419.701300 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -43821.336200 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -11150.777510 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 22419.511000 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 5252.351380 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 = 16228.489000 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -48669.771400 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -17709.424510 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 16083.549490 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = -922.267090 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 = 103459.808200 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = 35906.518200 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = -1112.941740 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/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 = 6617.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.5835568609900 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: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 61679.659000 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = 14973.586670 New scale = 1.0462500000000001 ============================== Iteration 3 Current scale = 1.0462500000000001 Pressure = -23775.292680 Step reduced to 0.005 New scale = 1.0412500000000002 ============================== Iteration 4 Current scale = 1.0412500000000002 Pressure = -3560.317490 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/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 = 9710.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9735.9777380639480 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: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 32469.979900 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = -8523.897331 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = 3547.534400 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/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 = 12763.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12741.680352113883 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: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 44279.009900 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = 2444.784380 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/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 = 17706.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17722.615049305783 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: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = -4936.813310 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/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 = 17699.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17718.821829421566 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: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 9536.299008 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = -27366.958820 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = -10235.342950 New scale = 1.0462500000000006 ============================== Iteration 4 Current scale = 1.0462500000000006 Pressure = 3940.359220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 18160.763290 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = -19966.182180 Step reduced to 0.005 New scale = 1.0512500000000007 ============================== Iteration 3 Current scale = 1.0512500000000007 Pressure = -11369.930450 New scale = 1.0462500000000008 ============================== Iteration 4 Current scale = 1.0462500000000008 Pressure = 18226.286159 Step reduced to 0.0025 New scale = 1.0487500000000007 ============================== Iteration 5 Current scale = 1.0487500000000007 Pressure = 1215.280767 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0487500000000007 ============================== Iteration 1 Current scale = 1.0487500000000007 Pressure = -2854.798710 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: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = -3132.598420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = -6083.698950 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = 1998.808170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 5866.324100 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = -23121.535244 Step reduced to 0.005 New scale = 1.0562500000000006 ============================== Iteration 3 Current scale = 1.0562500000000006 Pressure = -7023.262474 New scale = 1.0512500000000007 ============================== Iteration 4 Current scale = 1.0512500000000007 Pressure = 13687.095360 Step reduced to 0.0025 New scale = 1.0537500000000006 ============================== Iteration 5 Current scale = 1.0537500000000006 Pressure = -5352.430940 Step reduced to 0.00125 New scale = 1.0525000000000007 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 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 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3234.72 K Uncertainty = 405.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3237.1158325009187 406.39298712905531 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 3 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: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 15430.115030 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = -21530.163450 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = -2828.554970 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 /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 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 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3393.31 K Uncertainty = 270.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3394.7842414305387 270.03684807065957 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 1 3 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: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -8342.106920 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = 6748.841480 Step reduced to 0.0025 New scale = 1.0437500000000004 ============================== Iteration 3 Current scale = 1.0437500000000004 Pressure = 7987.166400 New scale = 1.0462500000000003 ============================== Iteration 4 Current scale = 1.0462500000000003 Pressure = -2794.113387 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -8306.283460 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = 2479.766712 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 12445.445450 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = -22526.212020 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = -4338.219950 Converged! 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 /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3330.68 K Uncertainty = 250.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3331.6050704741192 249.66769882538722 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 1 4 3600 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = -4638.273143 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = -4829.208640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = -6405.507495 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 14389.938370 Step reduced to 0.0025 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = 6217.945840 New scale = 1.0412500000000002 ============================== Iteration 4 Current scale = 1.0412500000000002 Pressure = -7557.678727 Step reduced to 0.00125 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = -5565.753938 New scale = 1.0387500000000003 Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3385.85 K Uncertainty = 157.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3386.3342580028288 156.96335426458012 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 1 3 4 4000 0 4 4 4400 0 1 1 current fit 1 3386.3342580028288 156.96335426458012 possibilities: current fit 1 3386.3832265831215 158.02796377031024 possibilities: 500.00000000000000 2 0 2 1 3385.7642380373572 157.84997840003069 1000.0000000000000 2 0 2 1 3385.5584677635907 157.68658782302134 1000.0000000000000 2 0 2 1 3385.8340471003135 156.49108318245158 1500.0000000000000 2 0 2 1 3386.7730553008228 158.10870161395189 1500.0000000000000 2 0 2 1 3386.0462662775058 157.27928519593843 2000.0000000000000 2 0 2 1 3386.6028306484486 156.69660288802490 2000.0000000000000 2 0 2 1 3386.7487358636831 155.91909399522527 2800.0000000000000 8 0 8 1 3401.1277963625448 136.98872900239195 2800.0000000000000 7 1 8 1 3346.5595415521921 228.00502157348615 3200.0000000000000 6 2 8 1 3395.8219173670236 139.41158610891068 3200.0000000000000 5 3 8 1 3325.6821528228088 152.80563884787387 3600.0000000000000 2 6 8 1 3377.4772676980851 138.03137214845160 3600.0000000000000 3 5 8 1 3450.1063866243603 162.97488513513608 4000.0000000000000 0 8 8 1 3362.7841019527677 130.72268298408306 4000.0000000000000 1 7 8 1 3420.7181595839443 183.90353213553345 4400.0000000000000 0 2 2 1 3380.7875805428134 149.11092076377406 750.00000000000000 4 0 4 1 3385.9546335400655 157.78957807370418 1250.0000000000000 4 0 4 1 3385.9431604728561 157.43678693967300 1750.0000000000000 4 0 4 1 3386.9367248864519 155.71327546664554 2400.0000000000000 4 0 4 1 3390.0080490418813 148.23634839938302 3000.0000000000000 3 1 4 1 3357.2813024601155 169.20420156122617 3400.0000000000000 2 2 4 1 3390.4557059395765 136.18417561433597 3800.0000000000000 0 4 4 1 3348.9355234613140 125.14288555884038 4200.0000000000000 0 4 4 1 3370.1857894288028 134.87295790382043 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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 3800.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3800, 3800, 4 Adaptive temp step = 100 3800 Start running job (temp, id) 3800 1000 ... Using closest available scale or default: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 4234.399350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1100 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -1876.409710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 236.945190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3800 1300 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -7424.245036 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = 24134.146560 Step reduced to 0.0025 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = 8187.732560 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = -1388.172380 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 13 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 3800 | 0 | 4 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3349.50 K Uncertainty = 125.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3349.1385992918817 124.89516907877682 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 3 1 4 3600 1 3 4 3800 0 4 4 4000 0 4 4 4400 0 1 1 current fit 1 3349.1385992918817 124.89516907877682 possibilities: current fit 1 3349.6076782022328 124.84307413184567 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 -10.754864 0.128903 999.125757 12.096013 -1254.239556 0.00000041 up 2.910e-09 P1 (1) 1500/1 -10.689838 0.196235 1521.018705 12.230933 -1337.473814 -0.00000023 down 7.220e-08 P1 (1) 2000/1 -10.576158 0.258911 2006.823595 12.276063 28242.332900 -0.00001268 down 4.480e-08 P1 (1) 2800/1 -10.379232 0.366024 2837.056595 12.935790 -19505.127329 -0.00005351 down 3.140e-07 P1 (1) 2800/2 -10.427490 0.365102 2829.912535 12.789214 -7391.873037 -0.00005155 down 6.570e-07 P1 (1) 2800/3 -10.386844 0.364243 2823.255690 12.800798 6447.518045 -0.00004314 down 1.580e-07 P1 (1) 2800/4 -10.353698 0.371849 2882.209870 12.998742 -19045.357480 -0.00004453 down 5.380e-07 P1 (1) 3200/1 -10.292127 0.418782 3245.989980 13.199221 -28275.081600 -0.00004908 down 2.440e-07 P1 (1) 3200/2 -10.292486 0.420155 3256.631405 13.175130 -24061.409105 -0.00005393 down 2.490e-07 P1 (1) 3200/3 -10.261479 0.424350 3289.144890 13.300290 -32093.889000 -0.00004336 down 8.970e-07 P1 (1) 3200/4 -10.181930 0.423492 3282.497260 13.412354 -22254.174350 -0.00003444 down 3.690e-06 P1 (1) 3600/1 -10.064921 0.475116 3682.635390 13.771978 -35050.812000 -0.00002894 down 1.530e-06 P1 (1) 3600/2 -10.003290 0.469721 3640.812090 13.814439 -18941.669250 -0.00001891 down 5.220e-06 P1 (1) 3600/3 -9.915945 0.464057 3596.916410 13.847322 -5787.826393 -0.00000482 down 8.400e-06 P1 (1) 3600/4 -9.972611 0.464823 3602.852665 13.865661 -14883.273240 -0.00001860 down 9.840e-06 P1 (1) 3800/1 -9.906115 0.498436 3863.385260 13.937364 -4555.215452 -0.00001064 down 1.550e-05 P1 (1) 3800/2 -9.892274 0.488998 3790.228165 13.983496 -9449.380235 -0.00000904 down 1.520e-05 P1 (1) 3800/3 -9.836680 0.492123 3814.451480 14.099151 -7309.198310 -0.00000318 down 1.370e-05 P1 (1) 3800/4 -9.883241 0.491958 3813.171435 14.130316 -19911.133295 -0.00001615 down 5.780e-06 P1 (1) 4000/1 -9.755936 0.516711 4005.034805 14.334351 -7242.669070 -0.00000501 down 3.040e-05 P1 (1) 4000/2 -9.717223 0.517099 4008.043345 14.358241 -2171.403052 0.00000367 up 2.700e-05 P1 (1) 4000/3 -9.722621 0.507417 3932.994340 14.410628 -5466.170835 0.00000763 up 2.370e-05 P1 (1) 4000/4 -9.714945 0.511962 3968.227115 14.401486 130.579293 0.00000824 up 3.010e-05 P1 (1) 4400/1 -9.473145 0.556491 4313.370745 14.808942 19174.442615 0.00003225 up 6.390e-05 P1 (1) 500/1 -10.820965 0.064179 497.451371 11.955967 786.830464 0.00000004 up 2.990e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 13 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 | 4 | 0 | 4 3200 | 3 | 1 | 4 3600 | 1 | 3 | 4 3800 | 0 | 4 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3349.39 K Uncertainty = 124.51 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/cost_table.out Collected 97 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 97 Total wall time = 5:12:57 Total seconds = 18777 Total GPU hours = 5.22 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 3349.393091289563 STD_LMP = 124.5089824008128 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 3349.393091289563 STD_LMP = 124.5089824008128 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===