======================================================================================================= 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: -8.6023983200000007 -4.0000000000000001E-008 7.0445570100000001 4.3011980999999997 -7.4498930600000000 7.0445570100000001 4.3012002200000010 7.4498930999999997 7.0445570100000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.119 11.119 11.119 84.139 84.139 84.139 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -7.7497767700050776E-002 3.8748884162101413E-002 3.8748883537949363E-002 1.1026686280828110E-008 -6.7115062686754323E-002 6.7115051660068051E-002 4.7317855879390969E-002 4.7317855879390969E-002 4.7317855879390962E-002 In SUPER-cell, number of atoms: 24 total: 24 POSCAR_STRCT atoms = 24 Too few atoms: 24 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: 2.1505979899999987 -11.174839609999999 7.0445570100000001 10.752997370000001 -3.7249464899999998 -7.0445570100000001 8.6023993800000014 7.4498931199999996 7.0445570100000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.384 13.384 13.384 85.156 94.844 85.156 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 1.1071109938929563E-002 5.5355548446343703E-002 4.4284438507414134E-002 -5.7527193438164773E-002 -1.9175738497179112E-002 3.8351454940985658E-002 4.7317855879390962E-002 -4.7317855879390962E-002 4.7317855879390962E-002 In SUPER-cell, number of atoms: 42 total: 42 POSCAR_STRCT atoms = 42 Too few atoms: 42 < 50. Increasing radius from 12 to 13 Generating solid with radius = 13 *** Generate a supercell from the current unitcell *** The supercell is: 2.1505979899999987 -11.174839609999999 7.0445570100000001 10.752997370000001 -3.7249464899999998 -7.0445570100000001 8.6023993800000014 7.4498931199999996 7.0445570100000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.384 13.384 13.384 85.156 94.844 85.156 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 1.1071109938929563E-002 5.5355548446343703E-002 4.4284438507414134E-002 -5.7527193438164773E-002 -1.9175738497179112E-002 3.8351454940985658E-002 4.7317855879390962E-002 -4.7317855879390962E-002 4.7317855879390962E-002 In SUPER-cell, number of atoms: 42 total: 42 POSCAR_STRCT atoms = 42 Too few atoms: 42 < 50. Increasing radius from 13 to 14 Generating solid with radius = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -14.089114020000000 2.1200000013266163E-006 14.899786160000000 0.0000000000000000 12.903597480000002 6.0000000000000008E-008 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.089 14.900 12.904 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -3.1207602660003856E-010 7.7497767700050763E-002 0.0000000000000000 6.7115057173411180E-002 -1.1026686280101447E-008 -7.0976783819086439E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 48 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 14 to 15 Generating solid with radius = 15 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -14.089114020000000 -10.752996310000000 11.174839570000000 0.0000000000000000 10.752999490000002 11.174839669999999 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.089 15.508 15.508 87.796 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -4.6498660828081149E-002 4.6498660411979781E-002 0.0000000000000000 4.4743378064952564E-002 4.4743364832929025E-002 -7.0976783819086439E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 15 with 60 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps ['Sr'] elements: ['Sr'] counts: [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 = 2675.187480 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 7970.567630 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5017.735170 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 2362.388140 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 5603.942490 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 3172.275480 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6167.397210 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 4007.352991 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/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 = 7607.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7599.8250289566122 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3653.390670 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/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 = 7599.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7598.5534228651704 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2806.596780 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3495.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3493.2565228806106 500 1 0 1 1000 1 0 1 1125 0 1 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 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1848.692451 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1860.741130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 913.581067 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2907.302580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3009.567790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3561.734060 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/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 | 3 | 1 | 4 1125 | 1 | 3 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1055.83 K Uncertainty = 2702.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1055.8322610000000 2708.0871480618107 500 1 0 1 1000 3 1 4 1125 1 3 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 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 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 6057.892590 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3102.954150 Converged! Now running full trajectory... Completed! ============================== 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 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3708.476830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4010.028810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4938.025480 Converged! Now running full trajectory... Completed! ============================== 750, 750, 1 Adaptive temp step = 100 750 Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 3 | 1 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1026.86 K Uncertainty = 96.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1027.5826581100741 96.991811980185688 500 1 0 1 750 1 0 1 1000 3 1 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 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 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3803.543930 Converged! Now running full trajectory... Completed! ============================== 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 875, 875, 1 Adaptive temp step = 100 875 Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 3 | 1 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1044.61 K Uncertainty = 68.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1044.3905688673656 68.971330499859533 500 1 0 1 750 1 0 1 875 1 0 1 1000 3 1 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 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 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 4035.226850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3452.366660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3090.323010 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 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 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 3 | 1 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1058.89 K Uncertainty = 48.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1058.8720961992512 48.787217694678219 500 1 0 1 750 1 0 1 875 4 0 4 1000 3 1 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1058.8720961992512 48.787217694678219 possibilities: current fit 1 1059.0834699708953 48.531764578164726 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 -1.534640 0.128343 1001.246886 60.347485 -366.643285 -0.00000097 down 4.310e-07 1000/2 -1.519231 0.129689 1011.752012 61.237194 -1263.210953 -0.00000377 down 1.160e-05 1000/3 -1.528669 0.127680 996.078051 61.275230 -1525.890394 -0.00000652 down 3.260e-07 1000/4 -1.531625 0.128724 1004.222336 60.353216 -257.140066 -0.00000108 down 2.700e-06 1125/1 -1.431344 0.142916 1114.933750 63.485240 -426.159089 0.00000616 up 4.280e-05 1125/2 -1.498227 0.144757 1129.303459 62.437276 -1995.672550 -0.00000363 down 1.340e-05 1125/3 -1.435911 0.143063 1116.086850 63.560694 -933.193287 0.00000413 up 2.200e-05 1125/4 -1.492139 0.142922 1114.986070 62.458775 -1647.250978 -0.00000371 down 1.370e-06 1250/1 -1.394208 0.159652 1245.498245 65.157679 -939.551034 0.00000534 up 4.480e-05 1250/2 -1.395244 0.159299 1242.743620 65.105293 -703.762307 0.00000697 up 4.170e-05 1250/3 -1.399127 0.159187 1241.874535 65.088318 -1026.325528 0.00000670 up 6.820e-05 1250/4 -1.404118 0.159713 1245.974380 64.713863 -763.008757 0.00000656 up 5.940e-05 1500/1 -1.350379 0.192034 1498.123470 66.832244 -320.041500 0.00000431 up 9.070e-05 2000/1 -1.267548 0.257946 2012.325425 69.848249 1281.183356 0.00000721 up 1.640e-04 500/1 -1.616718 0.064115 500.181154 57.583033 171.106873 -0.00000038 down 6.490e-08 750/1 -1.575260 0.096082 749.569758 59.410621 -1018.254075 -0.00000657 down 7.810e-07 875/1 -1.554266 0.111361 868.764083 59.860303 -689.672905 0.00000031 up 3.960e-07 875/2 -1.556412 0.112457 877.316861 59.856278 -724.689520 -0.00000034 down 6.050e-07 875/3 -1.554411 0.111921 873.133597 59.925972 -898.877039 0.00000026 up 9.980e-08 875/4 -1.554399 0.111955 873.400789 59.947777 -746.939433 0.00000055 up 3.730e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 3 | 1 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1058.67 K Uncertainty = 48.59 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/6c0dd5fe-ea0c-4887-9c97-33c74b7e76b3/Sr2/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 45 Total wall time = 1:53:36 Total seconds = 6816 Total GPU hours = 1.89 ====================================