======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 6.6612054399999998 -5.7385298499999999 7.8760232399999985 1.8340784600000006 -8.5987530000000003 -7.8760232399999985 9.6786641600000003 5.7349131399999997 -2.5968082799999976 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.804 11.804 11.546 94.676 85.325 90.193 In UNIT-cell, number of atoms: 4 3 total: 7 Inverse Matrix is: 4.2237522378955811E-002 1.8939626404648361E-002 7.0661654751327269E-002 -4.4721183425502901E-002 -5.8525907977924556E-002 4.1869217775550069E-002 5.8660738555997995E-002 -5.8660747726270619E-002 -2.9256394503452285E-002 In SUPER-cell, number of atoms: 80 60 total: 140 POSCAR_STRCT atoms = 140 Accepted radius = 11 with 140 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps ['Al', 'C'] elements: ['Al', 'C'] counts: [80, 60] 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 = 11662.732410 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -27945.122900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8661.093870 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 11662.731900 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1341.102070 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 23232.741000 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -17709.844100 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 3120.341820 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 28872.072900 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -11904.983940 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 8085.578890 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = -2203.211223 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 47247.025000 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 27960.580880 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -5193.558740 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -7456.271730 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = 11092.307386 Step reduced to 0.0025 New scale = 1.0275000000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/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 = 6622.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6629.1104552084680 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 100187.842700 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 70043.643620 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 52815.156300 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = 35240.092400 New scale = 1.0675000000000006 ============================== Iteration 5 Current scale = 1.0675000000000006 Pressure = 21356.685000 New scale = 1.0775000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/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 = 10797.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10794.173524388701 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 62572.038500 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 44098.743183 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 22784.299800 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = 19745.500200 New scale = 1.0675000000000006 ============================== Iteration 5 Current scale = 1.0675000000000006 Pressure = -6366.848013 Step reduced to 0.005 New scale = 1.0625000000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10840.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10855.356958196679 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 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 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 15362.710760 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 956.535770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -7560.102704 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 11941.299340 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = 12169.719700 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = -7347.741677 Step reduced to 0.00125 New scale = 1.0362500000000006 ============================== Iteration 5 Current scale = 1.0362500000000006 Pressure = 11782.907490 Step reduced to 0.000625 New scale = 1.0368750000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0368750000000007 ============================== Iteration 1 Current scale = 1.0368750000000007 Pressure = 5536.970261 New scale = 1.0468750000000007 ============================== Iteration 2 Current scale = 1.0468750000000007 Pressure = -27181.725900 Step reduced to 0.005 New scale = 1.0418750000000008 ============================== Iteration 3 Current scale = 1.0418750000000008 Pressure = 2444.830410 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 7314.327480 New scale = 1.0725000000000007 ============================== Iteration 2 Current scale = 1.0725000000000007 Pressure = -611.576060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = -2532.749265 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = 8957.927640 New scale = 1.0825000000000007 ============================== Iteration 2 Current scale = 1.0825000000000007 Pressure = -6418.036237 Step reduced to 0.005 New scale = 1.0775000000000008 ============================== Iteration 3 Current scale = 1.0775000000000008 Pressure = -9891.129409 New scale = 1.072500000000001 ============================== Iteration 4 Current scale = 1.072500000000001 Pressure = 5178.729780 Step reduced to 0.0025 New scale = 1.0750000000000008 ============================== Iteration 5 Current scale = 1.0750000000000008 Pressure = 3799.431470 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/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 | 3 | 1 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2105.35 K Uncertainty = 323.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2102.8587560220822 320.39623908847142 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0418750000000008 ============================== Iteration 1 Current scale = 1.0418750000000008 Pressure = -67443.091500 Step reduced to 0.005 New scale = 1.0368750000000009 ============================== Iteration 2 Current scale = 1.0368750000000009 Pressure = -55635.047000 New scale = 1.031875000000001 ============================== Iteration 3 Current scale = 1.031875000000001 Pressure = -50647.686400 New scale = 1.026875000000001 ============================== Iteration 4 Current scale = 1.026875000000001 Pressure = -22699.179000 New scale = 1.0218750000000012 ============================== Iteration 5 Current scale = 1.0218750000000012 Pressure = -17246.029700 New scale = 1.0168750000000013 Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0750000000000008 ============================== Iteration 1 Current scale = 1.0750000000000008 Pressure = -40041.077800 Step reduced to 0.005 New scale = 1.070000000000001 ============================== Iteration 2 Current scale = 1.070000000000001 Pressure = -51723.994000 New scale = 1.065000000000001 ============================== Iteration 3 Current scale = 1.065000000000001 Pressure = -51970.636400 New scale = 1.0600000000000012 ============================== Iteration 4 Current scale = 1.0600000000000012 Pressure = -24956.285070 New scale = 1.0550000000000013 ============================== Iteration 5 Current scale = 1.0550000000000013 Pressure = -39607.795500 New scale = 1.0500000000000014 Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2048.13 K Uncertainty = 104.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2048.6686892309544 103.62598823837931 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0418750000000008 ============================== Iteration 1 Current scale = 1.0418750000000008 Pressure = -35150.203400 Step reduced to 0.005 New scale = 1.0368750000000009 ============================== Iteration 2 Current scale = 1.0368750000000009 Pressure = -39781.656400 New scale = 1.031875000000001 ============================== Iteration 3 Current scale = 1.031875000000001 Pressure = -19712.777100 New scale = 1.026875000000001 ============================== Iteration 4 Current scale = 1.026875000000001 Pressure = -2155.227436 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0500000000000014 ============================== Iteration 1 Current scale = 1.0500000000000014 Pressure = -21871.140480 Step reduced to 0.005 New scale = 1.0450000000000015 ============================== Iteration 2 Current scale = 1.0450000000000015 Pressure = -7485.829506 New scale = 1.0400000000000016 ============================== Iteration 3 Current scale = 1.0400000000000016 Pressure = 7563.849490 Step reduced to 0.0025 New scale = 1.0425000000000015 ============================== Iteration 4 Current scale = 1.0425000000000015 Pressure = 8135.597880 New scale = 1.0450000000000015 ============================== Iteration 5 Current scale = 1.0450000000000015 Pressure = -4216.636390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0450000000000015 ============================== Iteration 1 Current scale = 1.0450000000000015 Pressure = 18711.732400 New scale = 1.0550000000000015 ============================== Iteration 2 Current scale = 1.0550000000000015 Pressure = -11251.055925 Step reduced to 0.005 New scale = 1.0500000000000016 ============================== Iteration 3 Current scale = 1.0500000000000016 Pressure = -6374.159230 New scale = 1.0450000000000017 ============================== Iteration 4 Current scale = 1.0450000000000017 Pressure = 8576.358277 Step reduced to 0.0025 New scale = 1.0475000000000017 ============================== Iteration 5 Current scale = 1.0475000000000017 Pressure = 15229.131560 New scale = 1.0500000000000016 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0500000000000016 ============================== Iteration 1 Current scale = 1.0500000000000016 Pressure = 1514.390405 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2032.13 K Uncertainty = 51.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2032.1789640290046 52.157560575708644 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.026875000000001 ============================== Iteration 1 Current scale = 1.026875000000001 Pressure = -5299.640042 Step reduced to 0.005 New scale = 1.0218750000000012 ============================== Iteration 2 Current scale = 1.0218750000000012 Pressure = 17284.952870 Step reduced to 0.0025 New scale = 1.0243750000000011 ============================== Iteration 3 Current scale = 1.0243750000000011 Pressure = 11051.156370 New scale = 1.026875000000001 ============================== Iteration 4 Current scale = 1.026875000000001 Pressure = -12529.227230 Step reduced to 0.00125 New scale = 1.0256250000000011 ============================== Iteration 5 Current scale = 1.0256250000000011 Pressure = 3229.698330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0256250000000011 ============================== Iteration 1 Current scale = 1.0256250000000011 Pressure = 4785.572780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0256250000000011 ============================== Iteration 1 Current scale = 1.0256250000000011 Pressure = 4482.576262 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2037.63 K Uncertainty = 44.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2037.4684790062963 43.854746262574217 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 0 4 4 2400 0 4 4 2800 0 1 1 current fit 1 2037.4684790062963 43.854746262574217 possibilities: current fit 0 2037.4684790062963 43.854746262574217 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 -6.048156 0.129946 1008.911933 11.977066 533.937645 -0.00000031 down 1.350e-08 1500/1 -5.971183 0.193045 1498.811260 12.166769 3185.140740 -0.00000035 down 3.430e-08 1750/1 -5.909148 0.225632 1751.820085 12.363216 -1466.670000 -0.00000013 down 9.730e-09 1875/1 -5.872296 0.240294 1865.660730 12.365645 9584.235800 -0.00000154 down 1.260e-07 1875/2 -5.830277 0.237194 1841.589090 12.508324 4610.058349 -0.00000099 down 2.410e-07 1875/3 -5.859331 0.239516 1859.618730 12.440892 5930.974040 -0.00000317 down 5.410e-08 1875/4 -5.863017 0.241965 1878.633805 12.444722 6487.310090 -0.00000188 down 5.110e-08 2000/1 -5.729843 0.257589 1999.935520 13.068888 -15626.220140 -0.00001031 down 4.240e-07 2000/2 -5.775108 0.257815 2001.690600 12.740282 -1611.549652 -0.00001328 down 1.570e-06 2000/3 -5.623106 0.257605 2000.065065 13.262452 -6960.198508 0.00000261 up 6.960e-06 2000/4 -5.790756 0.264199 2051.255115 12.542702 4036.967829 -0.00001794 down 1.310e-06 2200/1 -5.508463 0.278864 2165.120695 13.734724 -2395.287039 0.00000324 up 2.360e-05 2200/2 -5.575303 0.282649 2194.506550 13.237364 6834.672885 0.00000358 up 1.340e-05 2200/3 -5.429246 0.283169 2198.542490 14.004671 12458.065647 0.00000901 up 4.100e-05 2200/4 -5.389453 0.277917 2157.764560 14.166675 10911.071245 0.00001089 up 3.900e-05 2400/1 -5.273919 0.308196 2392.857675 15.349503 9625.497938 0.00000583 up 1.070e-04 2400/2 -5.274666 0.308230 2393.117175 15.396651 9694.110300 0.00000245 up 1.680e-04 2400/3 -5.264465 0.306173 2377.149670 15.553005 7255.930677 0.00000308 up 1.500e-04 2400/4 -5.251745 0.309053 2399.509720 15.444504 5940.409366 0.00000526 up 1.550e-04 2800/1 -5.172405 0.360822 2801.449335 15.931512 8195.410800 0.00000638 up 3.290e-04 500/1 -6.118309 0.064660 502.024183 11.790414 -618.169243 0.00000009 up 5.110e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2037.72 K Uncertainty = 44.06 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/572e4083-3f4e-4a11-8dd6-3a353e44f4d0/Al4C3/Dir_lammps/cost_table.out Collected 98 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 98 Total wall time = 28:23:07 Total seconds = 102187 Total GPU hours = 28.39 ====================================