======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 12.222068000000000 4.7563219999999999 10.474530000000000 0.0000000000000000 -9.5126439999999999 5.2372649999999998 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.222 11.504 10.859 85.587 90.000 90.000 In UNIT-cell, number of atoms: 8 4 total: 12 Inverse Matrix is: 0.0000000000000000 4.2049297755702826E-002 -8.4098595511405652E-002 -0.0000000000000000 7.6375741918730491E-002 3.8187870959365246E-002 8.1819214227903170E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 80 40 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [80, 40] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -16198.762960 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22256.434870 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 2849.606672 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 29748.779100 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -51573.155300 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -13498.260400 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 29747.188500 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 7671.062140 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 45756.084600 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -30509.432600 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 1238.902890 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 68721.333200 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 3521.711620 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/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 = 6623.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.8192785573247 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: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 62033.064210 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = 5128.132300 New scale = 1.0375 ============================== Iteration 3 Current scale = 1.0375 Pressure = -37387.722910 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 4 Current scale = 1.0325000000000002 Pressure = -31832.567830 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = -6092.100610 New scale = 1.0225000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10810.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10785.348063353618 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 24902.260200 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -35525.712560 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 3843.110470 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10439.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10439.750402097199 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -1568.878218 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 4523.482730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 8321.885590 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -38648.988950 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -31631.378420 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 3271.558890 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 23317.197450 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -37490.010600 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -8108.104050 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 22865.579330 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = 7766.299574 New scale = 1.0275000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -4632.031619 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -5123.151966 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 2 Current scale = 1.0225000000000006 Pressure = 22383.987490 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = 12255.690800 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = -377.330490 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 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 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2402.54 K Uncertainty = 9519.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2402.5363368000003 9543.9351911423091 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 2 2 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 2387.761907 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 11383.303370 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -45403.310200 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -17586.749640 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 1535.639930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 3707.110550 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/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 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2411.68 K Uncertainty = 152.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2412.0105088048972 151.57271480317709 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2412.0105088048972 151.57271480317709 possibilities: current fit 0 2412.0105088048972 151.57271480317709 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 25547.507300 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -35559.431720 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -12382.757300 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 6162.284630 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = 1513.423530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -5583.682010 Step reduced to 0.005 New scale = 1.0200000000000007 ============================== Iteration 2 Current scale = 1.0200000000000007 Pressure = 29258.653100 Step reduced to 0.0025 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = 13658.126380 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = -5159.677930 Step reduced to 0.00125 New scale = 1.0237500000000006 ============================== Iteration 5 Current scale = 1.0237500000000006 Pressure = 13074.324230 Step reduced to 0.000625 New scale = 1.0243750000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0243750000000007 ============================== Iteration 1 Current scale = 1.0243750000000007 Pressure = 2498.261860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0243750000000007 ============================== Iteration 1 Current scale = 1.0243750000000007 Pressure = 6817.452690 New scale = 1.0343750000000007 ============================== Iteration 2 Current scale = 1.0343750000000007 Pressure = -41628.196080 Step reduced to 0.005 New scale = 1.0293750000000008 ============================== Iteration 3 Current scale = 1.0293750000000008 Pressure = -16501.096710 New scale = 1.024375000000001 ============================== Iteration 4 Current scale = 1.024375000000001 Pressure = -1141.696085 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -2251.686740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 10004.378500 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -43464.783660 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -18852.660976 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 5796.104500 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = -11875.251040 Step reduced to 0.00125 New scale = 1.0237500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0237500000000006 ============================== Iteration 1 Current scale = 1.0237500000000006 Pressure = -6759.077743 Step reduced to 0.005 New scale = 1.0187500000000007 ============================== Iteration 2 Current scale = 1.0187500000000007 Pressure = 26365.752400 Step reduced to 0.0025 New scale = 1.0212500000000007 ============================== Iteration 3 Current scale = 1.0212500000000007 Pressure = 7653.127310 New scale = 1.0237500000000006 ============================== Iteration 4 Current scale = 1.0237500000000006 Pressure = -7714.511070 Step reduced to 0.00125 New scale = 1.0225000000000006 ============================== Iteration 5 Current scale = 1.0225000000000006 Pressure = 669.614263 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = 5480.576600 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = -46422.605900 Step reduced to 0.005 New scale = 1.0275000000000007 ============================== Iteration 3 Current scale = 1.0275000000000007 Pressure = -35034.093781 New scale = 1.0225000000000009 ============================== Iteration 4 Current scale = 1.0225000000000009 Pressure = -1047.224459 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 5 | 3 | 8 2600 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2538.98 K Uncertainty = 9065.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2538.9837265819997 9018.0563437584933 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 5 3 8 2600 3 1 4 2800 0 4 4 current fit 1 2538.9837265819997 9018.0563437584933 possibilities: current fit 1 2538.9837265819997 9021.6391059341968 possibilities: 500.00000000000000 2 0 2 1 2538.9837265819997 8947.3091614771238 1000.0000000000000 2 0 2 1 2530.8580267946004 8782.4844859862860 1000.0000000000000 2 0 2 1 2530.8580267946004 8828.4387029088630 1500.0000000000000 2 0 2 1 2546.4960764775265 7258.8963804461473 1500.0000000000000 2 0 2 1 2546.4960764775265 7249.4209610033140 2000.0000000000000 8 0 8 1 2538.6481600433794 1103.6817416303049 2000.0000000000000 6 2 8 1 2470.7535397000001 9821.5453869513076 2400.0000000000000 10 6 16 1 2504.6225858655007 8928.2666002102214 2400.0000000000000 13 3 16 1 2581.0774052303686 5767.8743188000599 2600.0000000000000 6 2 8 1 2592.0125355719997 9011.4629963001134 2600.0000000000000 3 5 8 1 2494.9658794677198 144.50126099033056 2800.0000000000000 0 8 8 1 2515.5348185675934 107.65748237574418 750.00000000000000 4 0 4 1 2529.8674043434385 7041.7398957498581 1250.0000000000000 4 0 4 1 2543.7841646527040 6119.4598979042839 1750.0000000000000 4 0 4 1 2540.0526932443026 2074.4918601472100 2200.0000000000000 3 1 4 1 2527.7517839572079 7637.7740684485598 2500.0000000000000 2 2 4 1 2519.4054388948002 8958.5593680150414 2700.0000000000000 1 3 4 1 2532.1922403609196 1899.3013380652267 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 2035.414069 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -2522.256130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -5326.160440 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 2 Current scale = 1.0225000000000006 Pressure = 32585.241200 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = 6748.029990 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = -5126.648675 Step reduced to 0.00125 New scale = 1.0262500000000006 ============================== Iteration 5 Current scale = 1.0262500000000006 Pressure = 7189.476670 Step reduced to 0.000625 New scale = 1.0268750000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0268750000000006 ============================== Iteration 1 Current scale = 1.0268750000000006 Pressure = 5974.629325 New scale = 1.0368750000000007 ============================== Iteration 2 Current scale = 1.0368750000000007 Pressure = -37127.777400 Step reduced to 0.005 New scale = 1.0318750000000008 ============================== Iteration 3 Current scale = 1.0318750000000008 Pressure = -24561.123637 New scale = 1.0268750000000009 ============================== Iteration 4 Current scale = 1.0268750000000009 Pressure = -6383.746230 New scale = 1.021875000000001 ============================== Iteration 5 Current scale = 1.021875000000001 Pressure = 30100.608700 Step reduced to 0.0025 New scale = 1.024375000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 5 | 3 | 8 2600 | 3 | 1 | 4 2800 | 1 | 7 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2550.34 K Uncertainty = 1144.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2550.3412242560007 1150.9447996021129 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 5 3 8 2600 3 1 4 2800 1 7 8 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.024375000000001 ============================== Iteration 1 Current scale = 1.024375000000001 Pressure = 40045.353200 New scale = 1.034375000000001 ============================== Iteration 2 Current scale = 1.034375000000001 Pressure = -23088.243340 Step reduced to 0.005 New scale = 1.029375000000001 ============================== Iteration 3 Current scale = 1.029375000000001 Pressure = 9952.470440 Step reduced to 0.0025 New scale = 1.031875000000001 ============================== Iteration 4 Current scale = 1.031875000000001 Pressure = -12662.596830 Step reduced to 0.00125 New scale = 1.030625000000001 ============================== Iteration 5 Current scale = 1.030625000000001 Pressure = 10921.949976 Step reduced to 0.000625 New scale = 1.031250000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 5 | 3 | 8 2600 | 3 | 1 | 4 2800 | 1 | 7 | 8 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2590.81 K Uncertainty = 210.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2591.7109637636704 210.93325286605995 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 5 3 8 2600 3 1 4 2800 1 7 8 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.031250000000001 ============================== Iteration 1 Current scale = 1.031250000000001 Pressure = 9920.522590 New scale = 1.0412500000000011 ============================== Iteration 2 Current scale = 1.0412500000000011 Pressure = -50193.858460 Step reduced to 0.005 New scale = 1.0362500000000012 ============================== Iteration 3 Current scale = 1.0362500000000012 Pressure = -11131.492050 New scale = 1.0312500000000013 ============================== Iteration 4 Current scale = 1.0312500000000013 Pressure = 7991.726990 Step reduced to 0.0025 New scale = 1.0337500000000013 ============================== Iteration 5 Current scale = 1.0337500000000013 Pressure = -7883.672700 Step reduced to 0.00125 New scale = 1.0325000000000013 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0325000000000013 ============================== Iteration 1 Current scale = 1.0325000000000013 Pressure = 5728.382610 New scale = 1.0425000000000013 ============================== Iteration 2 Current scale = 1.0425000000000013 Pressure = -55595.454600 Step reduced to 0.005 New scale = 1.0375000000000014 ============================== Iteration 3 Current scale = 1.0375000000000014 Pressure = -22884.398360 New scale = 1.0325000000000015 ============================== Iteration 4 Current scale = 1.0325000000000015 Pressure = -3091.679460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0325000000000015 ============================== Iteration 1 Current scale = 1.0325000000000015 Pressure = -12747.250337 Step reduced to 0.005 New scale = 1.0275000000000016 ============================== Iteration 2 Current scale = 1.0275000000000016 Pressure = 18688.380040 Step reduced to 0.0025 New scale = 1.0300000000000016 ============================== Iteration 3 Current scale = 1.0300000000000016 Pressure = 11401.782110 New scale = 1.0325000000000015 ============================== Iteration 4 Current scale = 1.0325000000000015 Pressure = -14169.603300 Step reduced to 0.00125 New scale = 1.0312500000000016 ============================== Iteration 5 Current scale = 1.0312500000000016 Pressure = -3300.142350 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 5 | 3 | 8 2600 | 3 | 1 | 4 2800 | 1 | 7 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2541.17 K Uncertainty = 109.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2541.2617070113788 108.88562912613038 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 5 3 8 2600 3 1 4 2800 1 7 8 3200 0 4 4 current fit 1 2541.2617070113788 108.88562912613038 possibilities: current fit 1 2541.5677438222151 109.00899178048024 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 -11.602562 0.130412 1013.135032 12.871927 4435.654930 -0.00000059 down 1.890e-10 P2/c (13) 1500/1 -11.468612 0.193325 1501.881330 13.128938 -14422.961695 0.00000131 up 6.450e-08 P1 (1) 2000/1 -11.415290 0.258318 2006.794170 13.086144 27342.412500 -0.00001417 down 9.060e-08 P1 (1) 2000/2 -11.362128 0.257101 1997.345065 13.220939 18192.433470 -0.00002071 down 1.660e-07 P1 (1) 2000/3 -11.362321 0.257277 1998.710960 13.230308 16428.535105 -0.00000510 down 5.990e-09 P1 (1) 2000/4 -11.401060 0.259495 2015.938270 13.204073 4954.805772 -0.00001774 down 9.650e-08 P1 (1) 2400/1 -11.278696 0.312902 2430.841750 13.434296 -293.347770 -0.00001998 down 6.530e-07 P1 (1) 2400/2 -11.193830 0.309904 2407.556395 13.618370 -3719.782188 -0.00001339 down 8.410e-06 P1 (1) 2400/3 -11.180010 0.307032 2385.244720 13.578578 -58.958872 -0.00001024 down 3.540e-06 P1 (1) 2400/4 -11.330571 0.311433 2419.434885 13.278318 17218.787040 -0.00003256 down 7.360e-08 P1 (1) 2400/5 -11.228517 0.310938 2415.585805 13.479052 8413.392504 -0.00001487 down 3.340e-06 P1 (1) 2400/6 -11.230888 0.316149 2456.071375 13.504724 304.526163 -0.00001967 down 2.940e-06 P1 (1) 2400/7 -11.262562 0.317173 2464.021485 13.472242 3315.344859 -0.00002101 down 2.410e-06 P1 (1) 2400/8 -11.334640 0.310594 2412.910170 13.226549 28469.554750 -0.00002825 down 2.290e-09 P1 (1) 2600/1 -11.196427 0.333769 2592.954390 13.691580 -12516.953390 -0.00002683 down 1.680e-06 P1 (1) 2600/2 -11.227085 0.341431 2652.479075 13.612782 -9678.189750 -0.00002807 down 1.960e-06 P1 (1) 2600/3 -11.170294 0.343832 2671.127110 13.619873 2471.544224 -0.00001408 down 4.430e-06 P1 (1) 2600/4 -11.211431 0.342234 2658.712795 13.618685 -7861.758649 -0.00002277 down 2.560e-06 P1 (1) 2800/1 -11.130700 0.368258 2860.885130 13.755520 -8364.156886 -0.00001507 down 3.930e-06 P1 (1) 2800/2 -11.067824 0.361938 2811.793870 13.837987 3392.247485 -0.00000630 down 7.330e-06 P1 (1) 2800/3 -11.072528 0.367084 2851.768065 13.848761 -5366.381495 -0.00001137 down 4.920e-06 P1 (1) 2800/4 -11.068103 0.362013 2812.369910 13.822124 -3578.142949 -0.00000717 down 7.060e-06 P1 (1) 2800/5 -11.101599 0.354928 2757.334105 13.777193 882.440994 -0.00001062 down 7.540e-06 P1 (1) 2800/6 -11.131839 0.365965 2843.075750 13.788691 -9650.970795 -0.00001638 down 3.200e-06 P1 (1) 2800/7 -11.063937 0.357074 2773.999335 13.819237 6753.515913 -0.00000195 down 4.820e-06 P1 (1) 2800/8 -11.069088 0.356539 2769.846795 13.868888 -48.783828 -0.00000784 down 1.020e-06 P1 (1) 3200/1 -10.870351 0.411991 3200.640830 14.177343 6269.871399 0.00001050 up 1.030e-05 P1 (1) 3200/2 -10.792280 0.404517 3142.571470 14.303746 7272.306530 0.00001896 up 2.070e-05 P1 (1) 3200/3 -10.809711 0.412225 3202.457735 14.263348 -159.325113 0.00001670 up 2.240e-05 P1 (1) 3200/4 -10.851459 0.407920 3169.007840 14.192533 11523.227772 0.00001591 up 7.950e-06 P1 (1) 500/1 -11.670163 0.064857 503.857003 12.760936 459.677329 -0.00000003 down 3.800e-09 P2/c (13) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 5 | 3 | 8 2600 | 3 | 1 | 4 2800 | 1 | 7 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2540.76 K Uncertainty = 109.71 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/1f94d145-bb43-4c72-8dc3-a588e32c9e89/W8C4/Dir_lammps/cost_table.out Collected 135 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 31 Total log files (incl. subruns) = 135 Total wall time = 25:42:51 Total seconds = 92571 Total GPU hours = 25.71 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2540.763644633128 STD_LMP = 109.70716803121809 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.30430417 PBE_energy_eV_per_atom = -11.31928825 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.20460472 PBE_energy_eV_per_atom = -11.21593146 DH_LMP_raw_PBE = 0.09969944 eV/atom DH_LMP_PBE = 0.09969944 eV/atom DH_PBE = 0.10335679 eV/atom Cp_solid_PBE = 2.28976314e-04 eV/atom/K Cp_liquid_PBE = 5.04141004e-04 eV/atom/K Cp_avg_PBE = 3.43464470e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.10335679 eV/atom MT_PBE = 2633.96830396 K