======================================================================================================= 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: -4.4447639999999993 6.2858479999999997 -7.6985560000000000 -8.8895280000000003 -6.2858479999999997 0.0000000000000000 -4.4447639999999993 6.2858479999999997 7.6985560000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.887 10.887 10.887 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -3.7497303943846434E-002 -7.4994607887692868E-002 -3.7497303943846434E-002 5.3029174955126712E-002 -5.3029174955126705E-002 5.3029174955126712E-002 -6.4947244652113975E-002 0.0000000000000000 6.4947244652113975E-002 In SUPER-cell, number of atoms: 64 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps ['Si'] elements: ['Si'] counts: [64] 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 = -6586.093517 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 3340.177940 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 = -7573.439590 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = -2701.991218 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -796.704849 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 6474.738510 New scale = 1.0 ============================== Iteration 2 Current scale = 1.0 Pressure = -6364.164480 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 3 Current scale = 0.995 Pressure = 1359.322590 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7601.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7605.9791966846442 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 1960.232587 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7616.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7601.4813880333486 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -544.133160 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7384.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7406.1530935695000 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -34.930905 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -1451.423620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 1366.666053 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -700.037872 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -820.703389 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -3363.450072 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 3 | 4 1250 | 2 | 2 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1109.91 K Uncertainty = 3245.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1109.9087010000001 3259.0556324814170 500 1 0 1 1000 1 0 1 1125 1 3 4 1250 2 2 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -2284.235540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -2063.311649 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -2426.649730 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 5812.165961 New scale = 1.0 ============================== Iteration 2 Current scale = 1.0 Pressure = -9952.070910 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 3 Current scale = 0.995 Pressure = -3308.465475 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 1 | 3 | 4 1250 | 2 | 2 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1149.99 K Uncertainty = 2962.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1149.9898180000000 2947.2092730695872 500 1 0 1 1000 4 0 4 1125 1 3 4 1250 2 2 4 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -4101.566399 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -5070.885799 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = 2416.277371 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -2196.035273 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 1 | 3 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1127.72 K Uncertainty = 126.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1128.2504347338265 125.40996031278290 500 1 0 1 1000 4 0 4 1125 1 3 4 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1128.2504347338265 125.40996031278290 possibilities: current fit 1 1128.1032737951107 125.99549269249280 possibilities: 500.00000000000000 2 0 2 1 1134.6093754160502 104.30128916905284 1000.0000000000000 8 0 8 1 1165.0794369176333 59.556440191363556 1000.0000000000000 5 3 8 1 1061.6070265000001 2223.3712206346991 1125.0000000000000 2 6 8 1 1064.4937604854990 157.87828882596725 1125.0000000000000 5 3 8 1 1199.5989415816985 77.884576252656686 1250.0000000000000 4 4 8 1 1158.1141738851870 300.64647854899647 1250.0000000000000 2 6 8 1 1104.0164300972904 75.905714622718946 1375.0000000000000 0 8 8 1 1121.3894217072459 70.833257299897667 1375.0000000000000 2 6 8 1 1177.2664135000000 2534.5445190339883 1500.0000000000000 0 2 2 1 1125.7805486591992 95.965170995818553 1500.0000000000000 0 2 2 1 1126.1299478810979 95.993152268328956 2000.0000000000000 0 2 2 1 1127.8335920670195 99.265598267453953 750.00000000000000 4 0 4 1 1145.7442883905519 72.968873870878681 1062.5000000000000 2 2 4 1 1107.4235634307424 183.08439630554054 1187.5000000000000 1 3 4 1 1101.8268046823857 108.50747972359081 1312.5000000000000 1 3 4 1 1117.8862470669185 120.23043669422795 1437.5000000000000 0 4 4 1 1125.3129318476467 70.767709699860049 1750.0000000000000 0 4 4 1 1130.4051167629048 75.158041752939184 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 4492.240944 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 1 | 3 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1126.17 K Uncertainty = 95.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1125.5419573608265 95.908217564073297 500 1 0 1 1000 4 0 4 1125 1 3 4 1250 2 2 4 1375 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 1125.5419573608265 95.908217564073297 possibilities: current fit 1 1125.8718678381438 95.801208759348242 possibilities: 500.00000000000000 2 0 2 1 1129.3909881253776 87.327127154607282 1000.0000000000000 8 0 8 1 1161.0595520520949 54.388294192533237 1000.0000000000000 5 3 8 1 1059.1787050000000 2160.7938274746875 1125.0000000000000 2 6 8 1 1079.0319779656186 110.39140403192201 1125.0000000000000 5 3 8 1 1190.6250749279220 61.259000120905554 1250.0000000000000 4 4 8 1 1141.2747451993885 121.94264084731242 1250.0000000000000 2 6 8 1 1105.6722614737348 70.882652504085783 1375.0000000000000 0 8 8 1 1122.6513312281377 67.237085916920890 1375.0000000000000 2 6 8 1 1174.8585535000002 2428.5051480304228 1500.0000000000000 0 4 4 1 1126.2612173324017 77.038814775695499 1500.0000000000000 0 4 4 1 1126.5510210404439 76.541149389793006 2000.0000000000000 0 2 2 1 1127.6780431403845 86.087571659101329 750.00000000000000 4 0 4 1 1141.3114154147074 66.960371657771077 1062.5000000000000 2 2 4 1 1101.7231099297910 104.47389154222273 1187.5000000000000 1 3 4 1 1106.5327210310802 89.988388848350638 1312.5000000000000 1 3 4 1 1122.9445901699514 99.295133477927521 1437.5000000000000 0 4 4 1 1125.4630550418192 67.718038683671864 1750.0000000000000 0 4 4 1 1130.6597740672316 70.797178097809933 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 8 MD duplicate(s) at 1000.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1000, 1000, 8 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1400 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 1840.360513 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1500 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -694.879282 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1600 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 154.417668 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1700 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 2309.403963 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 8 | 0 | 8 1125 | 1 | 3 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1161.06 K Uncertainty = 54.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1160.6593315085440 54.322968402822696 500 1 0 1 1000 8 0 8 1125 1 3 4 1250 2 2 4 1375 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 1160.6593315085440 54.322968402822696 possibilities: current fit 1 1161.2725821248196 54.305524871937500 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 -5.171652 0.127893 997.212749 20.945087 -6815.100435 -0.00000899 down 7.470e-07 P1 (1) 1000/2 -5.285403 0.128768 1004.034899 20.753082 -6999.622970 -0.00003552 down 9.720e-07 P1 (1) 1000/3 -5.287293 0.129173 1007.190644 20.704679 -8284.885495 -0.00003636 down 4.580e-07 P1 (1) 1000/4 -5.154491 0.128831 1004.530819 20.637307 -3404.620423 -0.00000432 down 1.290e-06 P1 (1) 1000/5 -5.173762 0.127474 993.950535 20.946569 -4393.159542 -0.00001035 down 6.550e-07 P1 (1) 1000/6 -5.172364 0.130043 1013.980494 20.935197 -12248.065720 -0.00000550 down 1.400e-06 P1 (1) 1000/7 -5.175549 0.129879 1012.696175 20.865924 -9093.796500 -0.00001197 down 1.480e-06 P1 (1) 1000/8 -5.174355 0.127881 997.117397 21.109121 -9769.961765 -0.00000965 down 4.330e-07 P1 (1) 1125/1 -5.161126 0.147678 1151.482430 20.745072 -5762.984065 -0.00001193 down 1.470e-06 P1 (1) 1125/2 -5.117730 0.146230 1140.192220 20.665889 -6255.964932 -0.00000705 down 3.240e-06 P1 (1) 1125/3 -5.179726 0.147525 1150.287405 20.646276 -1116.989666 -0.00002143 down 3.150e-06 P1 (1) 1125/4 -5.107687 0.148550 1158.283860 20.267117 -1680.712324 -0.00000757 down 6.920e-06 P1 (1) 1250/1 -5.051021 0.163306 1273.338195 20.199856 -6569.729636 -0.00000351 down 1.960e-05 P1 (1) 1250/2 -5.064976 0.163442 1274.398925 20.006932 3132.585010 -0.00000925 down 1.710e-05 P1 (1) 1250/3 -5.184015 0.161436 1258.760535 21.019564 -12233.046285 -0.00001043 down 1.010e-06 P1 (1) 1250/4 -5.156586 0.163516 1274.978960 20.759000 -6351.480081 -0.00001534 down 1.410e-06 P1 (1) 1375/1 -4.990642 0.174155 1357.933995 19.538317 3551.611943 -0.00000377 down 5.290e-05 P1 (1) 1375/2 -4.984793 0.178038 1388.204125 19.635409 3345.591796 0.00000433 up 8.130e-05 P1 (1) 1375/3 -4.978914 0.176488 1376.122290 19.786621 -1857.206187 0.00000301 up 6.140e-05 P1 (1) 1375/4 -5.065489 0.181870 1418.088315 20.220860 -1627.530279 -0.00000865 down 1.720e-05 P1 (1) 1500/1 -4.908524 0.187904 1465.137595 19.731674 -2767.702713 0.00000924 up 1.000e-04 P1 (1) 1500/2 -4.872883 0.188903 1472.922400 19.398985 -5862.468139 0.00000807 up 1.130e-04 P1 (1) 2000/1 -4.758312 0.259895 2026.464385 18.895618 2339.110582 -0.00000578 down 3.240e-04 P1 (1) 500/1 -5.248639 0.064120 499.955972 20.305149 6422.693790 0.00000004 up 9.130e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 8 | 0 | 8 1125 | 1 | 3 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1161.00 K Uncertainty = 54.48 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 55 Total wall time = 5:31:52 Total seconds = 19912 Total GPU hours = 5.53 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1161.0028109453974 STD_LMP = 54.477690618757144 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.17129018 PBE_energy_eV_per_atom = -5.15253944 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.11871616 PBE_energy_eV_per_atom = -5.09615632 DH_LMP_raw_PBE = 0.05257403 eV/atom DH_LMP_PBE = 0.05823486 eV/atom DH_PBE = 0.06204395 eV/atom Cp_solid_PBE = 1.13216674e-04 eV/atom/K Cp_liquid_PBE = 4.42462597e-04 eV/atom/K Cp_avg_PBE = 1.69825010e-04 eV/atom/K DeltaT_PBE = -33.33 K DH_raw_PBE = 0.05638312 eV/atom MT_PBE = 1236.94305954 K