======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: -5.0200000000000244E-003 1.1868000000001544E-002 -18.276206999999999 -11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003 5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 18.276 11.371 19.692 90.339 89.925 89.968 In UNIT-cell, number of atoms: 76 140 8 32 total: 256 Inverse Matrix is: 1.5451518564932814E-005 -8.7947541894305536E-002 -1.4994878485340574E-004 -3.5816766924268704E-005 2.6112486823639560E-004 5.0781568989737451E-002 -5.4715975948401815E-002 2.4326474866784225E-005 3.3017157426059282E-005 In SUPER-cell, number of atoms: 76 140 8 32 total: 256 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps ['Mo', 'Ru', 'Ta', 'W'] elements: ['Mo', 'Ru', 'Ta', 'W'] counts: [76, 140, 8, 32] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -63692.834000 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -36833.822200 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = -8154.761290 New scale = 0.985 ============================== Iteration 4 Current scale = 0.985 Pressure = 22763.365980 Step reduced to 0.0025 New scale = 0.9874999999999999 ============================== Iteration 5 Current scale = 0.9874999999999999 Pressure = 7021.729030 New scale = 0.9899999999999999 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9899999999999999 ============================== Iteration 1 Current scale = 0.9899999999999999 Pressure = 14351.281780 New scale = 0.9999999999999999 ============================== Iteration 2 Current scale = 0.9999999999999999 Pressure = -46623.452400 Step reduced to 0.005 New scale = 0.9949999999999999 ============================== Iteration 3 Current scale = 0.9949999999999999 Pressure = -18027.869341 New scale = 0.9899999999999999 ============================== Iteration 4 Current scale = 0.9899999999999999 Pressure = 14351.281220 Step reduced to 0.0025 New scale = 0.9924999999999998 ============================== Iteration 5 Current scale = 0.9924999999999998 Pressure = -2245.194264 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9924999999999998 ============================== Iteration 1 Current scale = 0.9924999999999998 Pressure = 26497.725100 New scale = 1.0024999999999997 ============================== Iteration 2 Current scale = 1.0024999999999997 Pressure = -33800.452700 Step reduced to 0.005 New scale = 0.9974999999999997 ============================== Iteration 3 Current scale = 0.9974999999999997 Pressure = -5157.034732 New scale = 0.9924999999999997 ============================== Iteration 4 Current scale = 0.9924999999999997 Pressure = 26497.711000 Step reduced to 0.0025 New scale = 0.9949999999999997 ============================== Iteration 5 Current scale = 0.9949999999999997 Pressure = 10239.075868 New scale = 0.9974999999999996 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.9974999999999996 ============================== Iteration 1 Current scale = 0.9974999999999996 Pressure = 41198.092000 New scale = 1.0074999999999996 ============================== Iteration 2 Current scale = 1.0074999999999996 Pressure = -15105.822990 Step reduced to 0.005 New scale = 1.0024999999999997 ============================== Iteration 3 Current scale = 1.0024999999999997 Pressure = 11619.550250 Step reduced to 0.0025 New scale = 1.0049999999999997 ============================== Iteration 4 Current scale = 1.0049999999999997 Pressure = -2409.886814 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/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 = 6618.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.2253318339817 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 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0049999999999997 ============================== Iteration 1 Current scale = 1.0049999999999997 Pressure = 66070.083900 New scale = 1.0149999999999997 ============================== Iteration 2 Current scale = 1.0149999999999997 Pressure = 15417.259400 New scale = 1.0249999999999997 ============================== Iteration 3 Current scale = 1.0249999999999997 Pressure = -26417.093260 Step reduced to 0.005 New scale = 1.0199999999999998 ============================== Iteration 4 Current scale = 1.0199999999999998 Pressure = -6350.538640 New scale = 1.015 ============================== Iteration 5 Current scale = 1.015 Pressure = 15510.633500 Step reduced to 0.0025 New scale = 1.0174999999999998 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/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 = 10796.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10813.093822842065 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 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0049999999999997 ============================== Iteration 1 Current scale = 1.0049999999999997 Pressure = 37771.948080 New scale = 1.0149999999999997 ============================== Iteration 2 Current scale = 1.0149999999999997 Pressure = -15414.117910 Step reduced to 0.005 New scale = 1.0099999999999998 ============================== Iteration 3 Current scale = 1.0099999999999998 Pressure = 10717.468440 Step reduced to 0.0025 New scale = 1.0124999999999997 ============================== Iteration 4 Current scale = 1.0124999999999997 Pressure = -2486.317889 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/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 = 10454.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10409.415550426927 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 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0124999999999997 ============================== Iteration 1 Current scale = 1.0124999999999997 Pressure = -365.185320 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0124999999999997 ============================== Iteration 1 Current scale = 1.0124999999999997 Pressure = 1761.248089 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0124999999999997 ============================== Iteration 1 Current scale = 1.0124999999999997 Pressure = 12473.422800 New scale = 1.0224999999999997 ============================== Iteration 2 Current scale = 1.0224999999999997 Pressure = -32258.832100 Step reduced to 0.005 New scale = 1.0174999999999998 ============================== Iteration 3 Current scale = 1.0174999999999998 Pressure = -11013.427525 New scale = 1.0125 ============================== Iteration 4 Current scale = 1.0125 Pressure = 10134.438910 Step reduced to 0.0025 New scale = 1.015 ============================== Iteration 5 Current scale = 1.015 Pressure = -2132.894889 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0174999999999998 ============================== Iteration 1 Current scale = 1.0174999999999998 Pressure = 2841.868811 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0174999999999998 ============================== Iteration 1 Current scale = 1.0174999999999998 Pressure = 6640.575210 New scale = 1.0274999999999999 ============================== Iteration 2 Current scale = 1.0274999999999999 Pressure = -33080.421900 Step reduced to 0.005 New scale = 1.0225 ============================== Iteration 3 Current scale = 1.0225 Pressure = -15792.409690 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = 7716.048560 Step reduced to 0.0025 New scale = 1.02 ============================== Iteration 5 Current scale = 1.02 Pressure = -4864.658072 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -6986.762480 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 16434.595200 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = 3751.862990 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 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 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.58 K Uncertainty = 109.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2597.9078801268874 108.70189223992389 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2597.9078801268874 108.70189223992389 possibilities: current fit 0 2597.9078801268874 108.70189223992389 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ --- 1000/1 -10.095237 0.130238 1009.536498 15.361678 -1286.955461 0.00000019 up 2.950e-09 1500/1 -10.020720 0.194386 1506.779565 15.613470 -5402.396650 0.00000107 up 1.850e-08 2000/1 -9.927099 0.256184 1985.806450 15.871318 -1251.956597 0.00000039 up 1.590e-07 2400/1 -9.848400 0.309484 2398.955130 16.043773 10912.431485 -0.00000908 down 1.530e-07 2400/2 -9.766486 0.309824 2401.597050 16.334598 4458.897179 -0.00000115 down 2.560e-06 2400/3 -9.810162 0.308714 2392.991260 16.176220 7862.079810 -0.00000569 down 2.570e-06 2400/4 -9.720838 0.309384 2398.186045 16.472358 7579.955150 0.00000242 up 2.320e-06 2800/1 -9.557530 0.359848 2789.355085 17.145219 -5928.930785 0.00001262 up 6.580e-05 2800/2 -9.563775 0.359398 2785.867590 17.157604 -7355.840982 0.00001152 up 4.910e-05 2800/3 -9.550120 0.360559 2794.864995 17.214574 -9536.201530 0.00000762 up 3.580e-05 2800/4 -9.551510 0.357150 2768.443150 17.230508 -12922.375175 0.00000920 up 4.250e-05 500/1 -10.161698 0.064394 499.148287 15.169037 -3788.892660 -0.00000007 down 3.240e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 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 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.54 K Uncertainty = 108.99 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 56 Total wall time = 22:48:00 Total seconds = 82080 Total GPU hours = 22.80 ==================================== /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps ['Mo', 'Ru', 'Ta', 'W'] elements: ['Mo', 'Ru', 'Ta', 'W'] counts: [76, 140, 8, 32] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 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 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.64 K Uncertainty = 108.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.3346686363111 108.89573490723733 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.3346686363111 108.89573490723733 possibilities: current fit 0 2598.3346686363111 108.89573490723733 possibilities: === 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 next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 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: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = -3550.313155 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = -7450.580712 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 17956.859000 Step reduced to 0.0025 New scale = 1.0125 ============================== Iteration 3 Current scale = 1.0125 Pressure = 4300.354670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 9855.810910 New scale = 1.0225 ============================== Iteration 2 Current scale = 1.0225 Pressure = -34323.383400 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 3 Current scale = 1.0175 Pressure = -12206.863594 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 10843.069280 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 5 Current scale = 1.0150000000000001 Pressure = -739.217090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 2038.591731 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: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = -9870.308550 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 13807.135060 Step reduced to 0.0025 New scale = 1.0125 ============================== Iteration 3 Current scale = 1.0125 Pressure = 546.044860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = -3153.273729 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 3216.725997 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = 1243.054150 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 11 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 | 5 | 3 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2402.23 K Uncertainty = 77.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2402.0938589142911 77.474351661097074 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 5 3 8 2600 0 4 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 2600.0000000000000 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: 1.0049999999999997 ============================== Iteration 1 Current scale = 1.0049999999999997 Pressure = -2968.780240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0049999999999997 ============================== Iteration 1 Current scale = 1.0049999999999997 Pressure = 2334.357476 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0049999999999997 ============================== Iteration 1 Current scale = 1.0049999999999997 Pressure = 622.563496 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/46d98538-c374-4e7d-9803-f8e7826ef97e/Mo76Ru140Ta8W32/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2413.47 K Uncertainty = 50.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2413.6121683322849 50.819300140174064 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 5 3 8 2600 0 4 4 2800 0 4 4 current fit 1 2413.6121683322849 50.819300140174064 possibilities: current fit 0 2413.6121683322849 50.819300140174064 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 2600.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 16 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 2600, 2600, 4 Adaptive temp step = 100 2600 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0125 ============================== Iteration 1 Current scale = 1.0125 Pressure = -24623.625200 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 2 Current scale = 1.0075 Pressure = 901.093260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 2345.369020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 10313.829120 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -36022.071700 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -14756.698389 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 10255.705700 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = -3199.773090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = -6499.637375 Step reduced to 0.005 New scale = 1.0050000000000003 ============================== Iteration 2 Current scale = 1.0050000000000003 Pressure = 21288.457940 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 6260.719360 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = -5987.314441 Step reduced to 0.00125 New scale = 1.0087500000000003 ============================== Iteration 5 Current scale = 1.0087500000000003 Pressure = 532.328530 Converged! Now running full trajectory...