======================================================================================================= 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 -10.900557920000001 -11.013524030000001 2.2250666200000002 0.0000000000000000 1.5733571299999998 11.125333100000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.901 11.236 11.236 86.628 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 0.0000000000000000 -8.8275313034994279E-002 1.7655062606998860E-002 0.0000000000000000 1.2483994134664621E-002 8.7388150325735589E-002 -9.1738423605385505E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps ['Ir'] elements: ['Ir'] counts: [96] 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 = -34824.767600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 2121.653284 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 29739.669520 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -52198.026000 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 3 Current scale = 0.9999999999999999 Pressure = -12388.018510 New scale = 0.9949999999999999 ============================== Iteration 4 Current scale = 0.9949999999999999 Pressure = 29739.667250 Step reduced to 0.0025 New scale = 0.9974999999999998 ============================== Iteration 5 Current scale = 0.9974999999999998 Pressure = 8571.174077 New scale = 0.9999999999999998 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999998 ============================== Iteration 1 Current scale = 0.9999999999999998 Pressure = 20685.216460 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -50686.692600 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = -16256.006840 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = 20685.025050 Step reduced to 0.0025 New scale = 1.0025 ============================== Iteration 5 Current scale = 1.0025 Pressure = 1413.438270 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 87508.035900 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = 21680.912300 New scale = 1.0225 ============================== Iteration 3 Current scale = 1.0225 Pressure = -19390.186110 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = 8895.773625 Step reduced to 0.0025 New scale = 1.02 ============================== Iteration 5 Current scale = 1.02 Pressure = -3874.210210 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/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 = 6621.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.6206342469168 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 56211.350300 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 980.495060 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/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 = 10796.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10808.664320189173 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 33989.343100 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -25087.566100 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -500.959510 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/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 = 10412.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10429.259541196941 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -5717.158450 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 26592.049900 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 11591.808389 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -6172.394800 Step reduced to 0.00125 New scale = 1.0237500000000002 ============================== Iteration 5 Current scale = 1.0237500000000002 Pressure = 5062.207630 Step reduced to 0.000625 New scale = 1.0243750000000003 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0243750000000003 ============================== Iteration 1 Current scale = 1.0243750000000003 Pressure = 5241.403800 New scale = 1.0343750000000003 ============================== Iteration 2 Current scale = 1.0343750000000003 Pressure = -42392.161210 Step reduced to 0.005 New scale = 1.0293750000000004 ============================== Iteration 3 Current scale = 1.0293750000000004 Pressure = -19781.834890 New scale = 1.0243750000000005 ============================== Iteration 4 Current scale = 1.0243750000000005 Pressure = 5311.271400 Step reduced to 0.0025 New scale = 1.0268750000000004 ============================== Iteration 5 Current scale = 1.0268750000000004 Pressure = -8061.554620 Step reduced to 0.00125 New scale = 1.0256250000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0256250000000005 ============================== Iteration 1 Current scale = 1.0256250000000005 Pressure = -2351.482070 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6793.222799 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -31885.587110 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -23892.433390 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 6874.839053 Step reduced to 0.0025 New scale = 1.0325000000000002 ============================== Iteration 5 Current scale = 1.0325000000000002 Pressure = -9393.820747 Step reduced to 0.00125 New scale = 1.0312500000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -2705.676500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -5379.135370 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 18632.071220 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = 4139.127079 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/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 = 9496.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2402.5363368000003 9503.7956345899183 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -14869.684630 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 13057.995500 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = -1704.953048 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 = 11952.361710 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -47909.242000 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -21084.111960 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 12022.203330 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = -4430.835370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -4525.980741 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 /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/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 = 2411.29 K Uncertainty = 151.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2411.1898164056652 152.39524074665562 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 2411.1898164056652 152.39524074665562 possibilities: current fit 0 2411.1898164056652 152.39524074665562 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: 1.0256250000000005 ============================== Iteration 1 Current scale = 1.0256250000000005 Pressure = 878.282120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0256250000000005 ============================== Iteration 1 Current scale = 1.0256250000000005 Pressure = -289.511136 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0256250000000005 ============================== Iteration 1 Current scale = 1.0256250000000005 Pressure = 10988.443970 New scale = 1.0356250000000005 ============================== Iteration 2 Current scale = 1.0356250000000005 Pressure = -38015.841650 Step reduced to 0.005 New scale = 1.0306250000000006 ============================== Iteration 3 Current scale = 1.0306250000000006 Pressure = -12023.215030 New scale = 1.0256250000000007 ============================== Iteration 4 Current scale = 1.0256250000000007 Pressure = 12744.237550 Step reduced to 0.0025 New scale = 1.0281250000000006 ============================== Iteration 5 Current scale = 1.0281250000000006 Pressure = -661.610290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0281250000000006 ============================== Iteration 1 Current scale = 1.0281250000000006 Pressure = -3754.948090 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: 1.0256250000000005 ============================== Iteration 1 Current scale = 1.0256250000000005 Pressure = 5096.135260 New scale = 1.0356250000000005 ============================== Iteration 2 Current scale = 1.0356250000000005 Pressure = -47041.459000 Step reduced to 0.005 New scale = 1.0306250000000006 ============================== Iteration 3 Current scale = 1.0306250000000006 Pressure = -22024.337520 New scale = 1.0256250000000007 ============================== Iteration 4 Current scale = 1.0256250000000007 Pressure = 3961.629071 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0256250000000007 ============================== Iteration 1 Current scale = 1.0256250000000007 Pressure = -5612.933600 Step reduced to 0.005 New scale = 1.0206250000000008 ============================== Iteration 2 Current scale = 1.0206250000000008 Pressure = 22104.563400 Step reduced to 0.0025 New scale = 1.0231250000000007 ============================== Iteration 3 Current scale = 1.0231250000000007 Pressure = 5856.013790 New scale = 1.0256250000000007 ============================== Iteration 4 Current scale = 1.0256250000000007 Pressure = -7171.628340 Step reduced to 0.00125 New scale = 1.0243750000000007 ============================== Iteration 5 Current scale = 1.0243750000000007 Pressure = 36.707840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0243750000000007 ============================== Iteration 1 Current scale = 1.0243750000000007 Pressure = 5834.820070 New scale = 1.0343750000000007 ============================== Iteration 2 Current scale = 1.0343750000000007 Pressure = -36512.563800 Step reduced to 0.005 New scale = 1.0293750000000008 ============================== Iteration 3 Current scale = 1.0293750000000008 Pressure = -20638.979030 New scale = 1.024375000000001 ============================== Iteration 4 Current scale = 1.024375000000001 Pressure = 4482.414449 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.024375000000001 ============================== Iteration 1 Current scale = 1.024375000000001 Pressure = 4722.432170 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 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 | 6 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2279.62 K Uncertainty = 128.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2280.1873655199884 127.70510156756617 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 6 8 2600 1 3 4 2800 0 4 4 current fit 1 2280.1873655199884 127.70510156756617 possibilities: current fit 1 2279.4011290087201 127.89453010037184 possibilities: 500.00000000000000 2 0 2 1 2279.8201007376388 127.39294283230190 1000.0000000000000 2 0 2 1 2281.1306739596753 125.31805151012423 1000.0000000000000 2 0 2 1 2281.6259557053818 125.55704018580514 1500.0000000000000 2 0 2 1 2285.9766250591133 117.95089407153637 1500.0000000000000 2 0 2 1 2286.4500560475326 117.67274967062544 2000.0000000000000 8 0 8 1 2326.6931687212918 81.120421040958163 2000.0000000000000 5 3 8 1 2028.0152344358439 295.72420159522864 2400.0000000000000 4 12 16 1 2250.8374428940283 120.28091664275740 2400.0000000000000 10 6 16 1 2467.3254495369556 95.206977073947840 2600.0000000000000 2 6 8 1 2277.0809536691131 139.22476074479084 2600.0000000000000 1 7 8 1 2275.7925763460935 108.73650261696990 2800.0000000000000 0 8 8 1 2284.9180709419447 108.13230348454071 750.00000000000000 4 0 4 1 2281.6487076744579 125.89969649682547 1250.0000000000000 4 0 4 1 2287.2173311583397 115.15978121156618 1750.0000000000000 4 0 4 1 2304.7509324721473 95.694722376528787 2200.0000000000000 2 2 4 1 2242.1114694469011 123.24598353848963 2500.0000000000000 1 3 4 1 2277.1689933492653 127.60773094508311 2700.0000000000000 0 4 4 1 2282.4596968016149 108.13674322606337 === 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 2000.0000000000000 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 2000, 2000, 8 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1400 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 3895.852770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1500 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -13769.940970 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = 20634.020400 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = 3824.840028 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1600 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 8568.179244 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -45722.783100 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -16709.657750 New scale = 1.0175000000000005 ============================== Iteration 4 Current scale = 1.0175000000000005 Pressure = 8951.673890 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 5 Current scale = 1.0200000000000005 Pressure = -7215.185776 Step reduced to 0.00125 New scale = 1.0187500000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1700 ... Using scale from current temperature folder: 1.0187500000000005 ============================== Iteration 1 Current scale = 1.0187500000000005 Pressure = 11189.254770 New scale = 1.0287500000000005 ============================== Iteration 2 Current scale = 1.0287500000000005 Pressure = -43493.624630 Step reduced to 0.005 New scale = 1.0237500000000006 ============================== Iteration 3 Current scale = 1.0237500000000006 Pressure = -15325.773850 New scale = 1.0187500000000007 ============================== Iteration 4 Current scale = 1.0187500000000007 Pressure = 10520.064930 Step reduced to 0.0025 New scale = 1.0212500000000007 ============================== Iteration 5 Current scale = 1.0212500000000007 Pressure = 5518.581930 New scale = 1.0237500000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2400 | 2 | 6 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2327.05 K Uncertainty = 81.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2326.5004252988642 80.720651553889383 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 8 0 8 2400 2 6 8 2600 1 3 4 2800 0 4 4 current fit 1 2326.5004252988642 80.720651553889383 possibilities: current fit 1 2326.5042043406702 81.164195776926221 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 -8.726776 0.129160 1004.460607 14.795548 8340.664835 -0.00000007 down 4.530e-09 1500/1 -8.641882 0.187938 1461.562065 15.041633 -3424.366081 0.00000223 up 2.230e-08 2000/1 -8.582151 0.255925 1990.289330 15.063556 27671.773974 -0.00001476 down 5.280e-08 2000/2 -8.566692 0.256286 1993.097735 15.255307 -6414.677442 0.00000013 up 9.520e-09 2000/3 -8.582783 0.257724 2004.277600 15.106221 18720.894067 -0.00001385 down 1.280e-07 2000/4 -8.590295 0.259932 2021.448965 14.951952 47933.550000 -0.00002744 down 5.110e-08 2000/5 -8.589117 0.254569 1979.741905 14.952647 48724.662950 -0.00002262 down 9.290e-08 2000/6 -8.587413 0.256814 1997.200770 14.953730 48857.355850 -0.00002463 down 1.460e-08 2000/7 -8.567584 0.252311 1962.182310 15.226828 -137.323515 -0.00000439 down 6.590e-08 2000/8 -8.580054 0.255176 1984.461775 15.117339 17439.788646 -0.00001453 down 5.040e-08 2400/1 -8.520127 0.311677 2423.859620 15.149665 43520.943750 -0.00002478 down 7.380e-08 2400/2 -8.105046 0.312278 2428.535125 16.940593 -15006.754235 0.00001917 up 3.470e-05 2400/3 -8.169811 0.301460 2344.405030 16.454230 12191.500637 0.00001145 up 1.320e-05 2400/4 -8.355281 0.313666 2439.329590 15.975266 -26840.251195 -0.00002037 down 1.220e-06 2400/5 -8.206763 0.308212 2396.918540 16.337467 4728.288620 0.00000663 up 1.560e-05 2400/6 -8.166342 0.306712 2385.251665 16.590236 -7658.693800 0.00001429 up 2.130e-05 2400/7 -8.103138 0.304700 2369.600130 16.842490 -1660.799722 0.00002430 up 3.970e-05 2400/8 -8.103138 0.308977 2402.868480 16.896526 -2608.298580 0.00001714 up 4.210e-05 2600/1 -8.053028 0.324465 2523.310495 17.086128 -4842.467204 0.00002717 up 3.970e-05 2600/2 -8.411773 0.338358 2631.354605 15.729947 -14554.594682 -0.00003099 down 1.650e-07 2600/3 -8.036808 0.331036 2574.416980 17.276005 -24647.362064 0.00001360 up 4.400e-05 2600/4 -8.050001 0.332361 2584.718005 17.227995 -20335.823015 0.00001821 up 5.260e-05 2800/1 -8.000476 0.358633 2789.030070 17.460288 -22369.677745 0.00001748 up 6.580e-05 2800/2 -7.984038 0.359213 2793.543065 17.543021 -22664.777685 0.00001771 up 6.400e-05 2800/3 -7.991371 0.358934 2791.374545 17.509522 -19011.852288 0.00001356 up 4.740e-05 2800/4 -7.996696 0.358999 2791.878730 17.493057 -18657.885943 0.00001796 up 4.410e-05 500/1 -8.793889 0.064227 499.484539 14.682591 -1371.023776 0.00000032 up 3.350e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2400 | 2 | 6 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2326.59 K Uncertainty = 81.11 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/9d38aab9-4460-4685-b180-151cf1f86b74/Ir/Dir_lammps/cost_table.out Collected 114 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 27 Total log files (incl. subruns) = 114 Total wall time = 19:34:23 Total seconds = 70463 Total GPU hours = 19.57 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2326.5853277717933 STD_LMP = 81.11236634136317 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.43728628 PBE_energy_eV_per_atom = -8.51038887 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.10384450 PBE_energy_eV_per_atom = -8.18256904 DH_LMP_raw_PBE = 0.33344178 eV/atom DH_LMP_PBE = 0.33344178 eV/atom DH_PBE = 0.32781983 eV/atom Cp_solid_PBE = 1.78010098e-04 eV/atom/K Cp_liquid_PBE = 3.52044054e-04 eV/atom/K Cp_avg_PBE = 2.65027076e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.32781983 eV/atom MT_PBE = 2287.35823150 K