======================================================================================================= 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 = 12 *** Generate a supercell from the current unitcell *** The supercell is: -5.0901454116044738 -5.0901454116044738 10.180290823208948 -10.180290823208948 0.0000000000000000 -5.0901454116044746 5.9999999999999999E-016 -10.180290823208948 -5.0901454116044746 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.468 11.382 11.382 78.463 90.000 90.000 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: -3.2743006965321918E-002 -8.1857517413304784E-002 1.6371503482660959E-002 -3.2743006965321918E-002 1.6371503482660952E-002 -8.1857517413304784E-002 6.5486013930643822E-002 -3.2743006965321911E-002 -3.2743006965321911E-002 In SUPER-cell, number of atoms: 48 96 total: 144 POSCAR_STRCT atoms = 144 Accepted radius = 12 with 144 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [48, 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 = 35664.713500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -9279.325420 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 11480.144540 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 1366.375090 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 31364.420800 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -13408.869490 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 8708.621591 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -2030.405032 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 27243.299930 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -8407.450510 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 10715.100760 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -201.784545 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 29986.571260 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -11036.194911 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 7144.305910 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 2571.460802 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/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 = 6643.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.7674307600555 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 51082.031400 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 19224.139100 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -15838.480380 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = 269.285480 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9735.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9739.3594476868075 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 33020.264500 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 18489.066200 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -7618.382580 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = 5794.405880 Step reduced to 0.0025 New scale = 1.0625000000000004 ============================== Iteration 5 Current scale = 1.0625000000000004 Pressure = 17154.345990 New scale = 1.0650000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14280.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14271.516403646989 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = 468.955100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14415.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14347.498210632164 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -366.323760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1151.692620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1777.518835 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = -3305.949000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = -5443.263630 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = 1567.531600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 5191.219147 New scale = 1.0700000000000005 ============================== Iteration 2 Current scale = 1.0700000000000005 Pressure = -9436.441552 Step reduced to 0.005 New scale = 1.0650000000000006 ============================== Iteration 3 Current scale = 1.0650000000000006 Pressure = 1171.511060 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.57 K Uncertainty = 106.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.2797416708936 107.20527298639648 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.2797416708936 107.20527298639648 possibilities: current fit 0 2997.2797416708936 107.20527298639648 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 -9.314831 0.127349 988.651221 12.176728 141.695436 0.00000052 up 1.970e-08 1500/1 -9.244345 0.193970 1505.846905 12.399837 -537.110557 -0.00000322 down 9.250e-09 2000/1 -9.150461 0.256422 1990.676600 12.724708 -2562.215612 -0.00000447 down 2.800e-07 2800/1 -8.955073 0.358368 2782.113960 13.440856 -4388.700255 -0.00000171 down 3.130e-07 2800/2 -8.952623 0.364335 2828.439225 13.391684 8174.130416 0.00000304 up 8.070e-07 2800/3 -8.941427 0.361622 2807.373855 13.465232 120.494272 0.00000170 up 3.540e-07 2800/4 -8.946220 0.361988 2810.221505 13.432303 1941.425148 0.00000342 up 2.340e-06 3200/1 -8.765527 0.401803 3119.317555 15.086018 26187.343829 0.00000694 up 3.310e-05 3200/2 -8.777438 0.415350 3224.485855 15.048765 25050.314950 0.00000508 up 5.870e-05 3200/3 -8.781142 0.404997 3144.110250 14.379395 38549.980800 0.00001284 up 3.430e-05 3200/4 -8.766390 0.407472 3163.326265 15.460939 15559.461125 0.00000606 up 3.700e-05 3600/1 -8.695866 0.468246 3635.128255 15.660268 21096.991886 0.00000394 up 6.590e-05 500/1 -9.386522 0.064618 501.649633 11.944561 -979.485585 -0.00000007 down 1.950e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.98 K Uncertainty = 106.41 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 48 Total wall time = 15:49:51 Total seconds = 56991 Total GPU hours = 15.83 ==================================== /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [48, 96] 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/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.92 K Uncertainty = 106.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.4481345746226 106.91006262087747 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.4481345746226 106.91006262087747 possibilities: current fit 0 2997.4481345746226 106.91006262087747 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3000, 3000, 4 Adaptive temp step = 100 3000 Start running job (temp, id) 3000 1000 ... Using closest available scale or default: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = -19257.155994 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -21734.264016 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = -3965.899960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1100 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -14742.405970 Step reduced to 0.005 New scale = 1.050000000000001 ============================== Iteration 2 Current scale = 1.050000000000001 Pressure = 142.155050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1200 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = 1225.243690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3000 1300 ... Using scale from current temperature folder: 1.050000000000001 ============================== Iteration 1 Current scale = 1.050000000000001 Pressure = 7502.843900 New scale = 1.060000000000001 ============================== Iteration 2 Current scale = 1.060000000000001 Pressure = -9001.632010 Step reduced to 0.005 New scale = 1.055000000000001 ============================== Iteration 3 Current scale = 1.055000000000001 Pressure = -1255.482100 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1592.174600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 7802.231980 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -9408.758630 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -9238.590459 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -287.506200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 7042.844630 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -11809.304000 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -6029.153120 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = -1021.019291 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 1849.751710 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 7 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 | 8 | 0 | 8 3000 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3006.63 K Uncertainty = 46.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3006.4152397144176 46.153010974331750 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3000 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 3006.4152397144176 46.153010974331750 possibilities: current fit 0 3006.4152397144176 46.153010974331750 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 -9.314831 0.127349 988.651221 12.176728 141.695436 0.00000052 up 1.970e-08 1500/1 -9.244345 0.193970 1505.846905 12.399837 -537.110557 -0.00000322 down 9.250e-09 2000/1 -9.150461 0.256422 1990.676600 12.724708 -2562.215612 -0.00000447 down 2.800e-07 2800/1 -8.955073 0.358368 2782.113960 13.440856 -4388.700255 -0.00000171 down 3.130e-07 2800/2 -8.952623 0.364335 2828.439225 13.391684 8174.130416 0.00000304 up 8.070e-07 2800/3 -8.941427 0.361622 2807.373855 13.465232 120.494272 0.00000170 up 3.540e-07 2800/4 -8.946220 0.361988 2810.221505 13.432303 1941.425148 0.00000342 up 2.340e-06 2800/5 -8.952042 0.361158 2803.774225 13.451237 -1604.126498 -0.00000068 down 1.300e-07 2800/6 -8.947195 0.361785 2808.644885 13.499542 -2022.753030 0.00000316 up 6.320e-07 2800/7 -8.943147 0.359781 2793.087160 13.529107 -5060.351510 0.00000249 up 2.170e-06 2800/8 -8.948238 0.361463 2806.142055 13.463993 3950.328048 0.00000032 up 1.130e-06 3000/1 -8.889794 0.385777 2994.896605 13.715360 -642.697869 0.00000064 up 1.190e-06 3000/2 -8.875483 0.388802 3018.381885 13.820824 23377.059325 0.00000529 up 8.460e-06 3000/3 -8.873590 0.386816 3002.966920 13.824506 -1274.194859 0.00000640 up 1.470e-06 3000/4 -8.856406 0.380175 2951.412445 13.981306 28324.581160 0.00000624 up 2.310e-05 3200/1 -8.765527 0.401803 3119.317555 15.086018 26187.343829 0.00000694 up 3.310e-05 3200/2 -8.777438 0.415350 3224.485855 15.048765 25050.314950 0.00000508 up 5.870e-05 3200/3 -8.781142 0.404997 3144.110250 14.379395 38549.980800 0.00001284 up 3.430e-05 3200/4 -8.766390 0.407472 3163.326265 15.460939 15559.461125 0.00000606 up 3.700e-05 3600/1 -8.695866 0.468246 3635.128255 15.660268 21096.991886 0.00000394 up 6.590e-05 500/1 -9.386522 0.064618 501.649633 11.944561 -979.485585 -0.00000007 down 1.950e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 7 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 | 8 | 0 | 8 3000 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3006.26 K Uncertainty = 46.10 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a7cebe71-7fef-4cd4-bf28-c3066a228966/Zr4O8/Dir_lammps/cost_table.out Collected 75 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 75 Total wall time = 25:43:29 Total seconds = 92609 Total GPU hours = 25.72 ====================================