======================================================================================================= 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 = 7 *** Generate a supercell from the current unitcell *** The supercell is: -3.4220150000000000 0.0000000000000000 5.9271020000000005 2.2813420000000000 6.4526120000000002 1.9999999985031991E-006 -5.7033589999999998 3.2263060000000001 -1.9757019999999992 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 6.844 6.844 6.844 80.406 80.406 99.594 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.1746540407121252E-002 6.2619736655795274E-002 -0.12523947331159055 1.4759580578717348E-002 0.13283657725447132 4.4278846324208358E-002 0.14461413225699929 3.6153533064249822E-002 -7.2307066128499645E-002 In SUPER-cell, number of atoms: 7 7 total: 14 POSCAR_STRCT atoms = 14 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [7, 7] 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 = 21252.647200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14036.982520 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7099.947140 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 1186.496003 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 15212.320750 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 8680.315040 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 4533.380790 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 20554.509300 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 16412.959680 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 11943.932657 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 8471.273990 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 9440.947090 New scale = 1.1 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 14890.569300 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 12474.499370 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 11772.083380 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 9070.216410 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 7160.154897 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/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 = 7597.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7610.5459720949784 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 9701.876150 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 5915.302935 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 2447.337512 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/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 = 7602.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7609.4178290228738 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 7345.519170 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 4178.351570 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7390.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7381.0067533098963 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4103.038336 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 8270.084980 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 5670.237490 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 3124.545120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 4272.212660 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2118.008630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5783.611650 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 1685.686860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2446.822485 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/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 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1184.41 K Uncertainty = 3351.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1184.4100810000000 3353.5565060949102 500 1 0 1 1000 1 0 1 1125 3 1 4 1250 1 3 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 8394.386030 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 4158.524126 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3565.187378 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3270.863180 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = -6443.029843 Step reduced to 0.005 New scale = 1.0950000000000002 ============================== Iteration 2 Current scale = 1.0950000000000002 Pressure = -3385.519997 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1221.42 K Uncertainty = 124.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1222.6642861299413 126.90674938255079 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0950000000000002 ============================== Iteration 1 Current scale = 1.0950000000000002 Pressure = -787.664083 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0950000000000002 ============================== Iteration 1 Current scale = 1.0950000000000002 Pressure = 4625.065400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0950000000000002 ============================== Iteration 1 Current scale = 1.0950000000000002 Pressure = 4091.356010 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1182.96 K Uncertainty = 48.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1183.3007281268319 48.975023602338879 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1183.3007281268319 48.975023602338879 possibilities: current fit 1 1182.7850868290689 48.855077983652983 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 -3.224631 0.124677 1000.265943 27.956310 -1963.361832 0.00000284 up 4.180e-07 P1 (1) 1000/2 -3.225832 0.123852 993.651994 27.869480 -1730.509371 0.00000219 up 1.250e-06 P1 (1) 1000/3 -3.225263 0.122490 982.720698 27.855578 -231.954849 0.00000030 up 1.450e-06 P1 (1) 1000/4 -3.223865 0.123489 990.736042 27.859418 -1479.985027 0.00000124 up 5.880e-07 P1 (1) 1125/1 -3.195281 0.139767 1121.333392 28.784587 59.079291 0.00000513 up 4.240e-08 P1 (1) 1125/2 -3.202087 0.141932 1138.698039 28.596937 -13.708728 0.00000163 up 7.080e-07 P1 (1) 1125/3 -3.177718 0.140728 1129.040478 29.660698 61.189323 0.00000213 up 4.290e-06 P1 (1) 1125/4 -3.200030 0.139795 1121.555832 28.654744 1995.435844 0.00000241 up 3.130e-07 P1 (1) 1250/1 -3.120052 0.149177 1196.824087 30.007602 10016.780670 0.00001626 up 8.280e-05 P1 (1) 1250/2 -3.159510 0.149500 1199.422303 29.690614 1501.430563 0.00000531 up 2.980e-06 P1 (1) 1250/3 -3.130735 0.154586 1240.221132 31.095115 3045.068729 0.00000526 up 1.830e-05 P1 (1) 1250/4 -3.124691 0.145697 1168.906107 29.874419 7738.732054 0.00001245 up 9.220e-05 P1 (1) 1375/1 -3.090515 0.168101 1348.652225 32.973433 6087.178596 0.00000570 up 9.030e-05 P1 (1) 1375/2 -3.089423 0.168832 1354.516825 33.049649 3049.567372 0.00000232 up 1.350e-05 P1 (1) 1375/3 -3.088407 0.167592 1344.564565 33.507029 2651.222415 0.00000599 up 4.620e-05 P1 (1) 1375/4 -3.088636 0.170228 1365.720675 33.086321 5315.171495 0.00000468 up 1.390e-04 P1 (1) 1500/1 -3.070820 0.185760 1490.327805 34.503690 3706.857953 0.00000290 up 2.590e-04 P1 (1) 2000/1 -2.992662 0.248396 1992.848485 37.586753 5831.326695 0.00000328 up 2.130e-04 P1 (1) 500/1 -3.316357 0.061453 493.029255 25.146837 -1324.361625 0.00000074 up 1.350e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1182.90 K Uncertainty = 48.85 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 59 Total wall time = 1:39:07 Total seconds = 5947 Total GPU hours = 1.65 ==================================== /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [7, 7] 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 /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1183.01 K Uncertainty = 48.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1183.1031712898841 48.997340573360546 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1183.1031712898841 48.997340573360546 possibilities: current fit 1 1183.0117379704927 48.593788832793862 possibilities: 500.00000000000000 2 0 2 1 1182.8602253477484 48.832209865266421 1000.0000000000000 8 0 8 1 1188.6215125838489 42.619634487090877 1000.0000000000000 7 1 8 1 1166.7220518391048 64.689014805780687 1125.0000000000000 6 2 8 1 1185.9953849909357 42.826300694831694 1125.0000000000000 5 3 8 1 1163.1854746335555 47.051442034503992 1250.0000000000000 2 6 8 1 1180.4759211356741 43.415879247229533 1250.0000000000000 3 5 8 1 1202.6822187833304 50.405481642058703 1375.0000000000000 0 8 8 1 1176.3495570220239 41.276204844333627 1375.0000000000000 1 7 8 1 1193.9220665050307 58.003841146616601 1500.0000000000000 0 2 2 1 1182.1490550364838 46.700733503471930 1500.0000000000000 0 2 2 1 1181.7074592558574 46.595264526925412 2000.0000000000000 0 2 2 1 1182.5979962275892 48.075159536376589 750.00000000000000 4 0 4 1 1183.5048963538284 47.701210114323416 1062.5000000000000 3 1 4 1 1172.9922314745863 51.016505252628257 1187.5000000000000 2 2 4 1 1184.4663800294993 42.170197832289347 1312.5000000000000 0 4 4 1 1171.9105571482285 39.271311368744733 1437.5000000000000 0 4 4 1 1178.6924341016606 42.535675339255590 1750.0000000000000 0 4 4 1 1181.4286410661814 45.596946798631357 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1312.5000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1312, 1312, 4 Adaptive temp step = 100 1312 Start running job (temp, id) 1312 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 274.263561 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1312 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1890.665474 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1312 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 8273.783550 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 3210.274750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1312 1300 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 2369.090010 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1312 | 0 | 4 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1171.77 K Uncertainty = 39.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1172.0603602872538 39.433491746101339 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1312 0 4 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1172.0603602872538 39.433491746101339 possibilities: current fit 1 1171.8277223332486 39.500095207780753 possibilities: 500.00000000000000 2 0 2 1 1172.0019960413126 39.438936297906309 1000.0000000000000 8 0 8 1 1177.0584109329898 35.010991301010343 1000.0000000000000 7 1 8 1 1144.4474993642991 45.454155021786740 1125.0000000000000 6 2 8 1 1173.4908676795455 32.152794602462158 1125.0000000000000 5 3 8 1 1152.9990967670003 35.539367352878578 1250.0000000000000 2 6 8 1 1174.8048213979127 37.950243614597269 1250.0000000000000 3 5 8 1 1191.2078436895888 39.688303783448426 1312.0000000000000 0 8 8 1 1167.9235942567386 36.099522954462962 1312.0000000000000 1 7 8 1 1179.3698218610609 43.060896257361350 1375.0000000000000 0 8 8 1 1170.5063347913583 37.147938964769104 1375.0000000000000 0 8 8 1 1170.6037337252710 37.196683441113137 1500.0000000000000 0 2 2 1 1171.8010787709152 38.956769918567922 1500.0000000000000 0 2 2 1 1171.9297898650809 38.984733494620578 2000.0000000000000 0 2 2 1 1171.9293162370977 39.293499686975018 750.00000000000000 4 0 4 1 1172.0283552271535 38.848713944425008 1062.5000000000000 3 1 4 1 1157.2753574804663 37.903982005431565 1187.5000000000000 2 2 4 1 1176.4368982020471 33.209438441895536 1281.0000000000000 0 4 4 1 1164.7742627140849 35.542620278156967 1343.5000000000000 0 4 4 1 1169.2853746289502 36.780961641751794 1437.5000000000000 0 4 4 1 1171.2280194381685 37.890486754273986 1750.0000000000000 0 4 4 1 1171.9877332575779 38.872987952519161 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1312.0000000000000 K next job: 8 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1312, 1312, 4 Adaptive temp step = 100 1312 1125, 1125, 8 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1400 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 701.510571 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1500 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -2067.291816 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1600 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -1448.373293 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1700 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 166.739650 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 5 | 8 1250 | 1 | 3 | 4 1312 | 0 | 4 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1108.01 K Uncertainty = 45.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1107.8630112971280 45.243252873755537 500 1 0 1 1000 4 0 4 1125 3 5 8 1250 1 3 4 1312 0 4 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1107.8630112971280 45.243252873755537 possibilities: current fit 1 1107.6697611972399 45.265701766965080 possibilities: 500.00000000000000 2 0 2 1 1107.9159602515424 45.088975248968758 1000.0000000000000 8 0 8 1 1123.0904091563712 31.393134184796761 1000.0000000000000 5 3 8 1 1007.9841616210804 113.54561163993928 1125.0000000000000 6 10 16 1 1098.7104762736176 39.900657922638210 1125.0000000000000 10 6 16 1 1153.4643087592617 28.424303098428950 1250.0000000000000 2 6 8 1 1108.8761768151273 50.463610012520753 1250.0000000000000 1 7 8 1 1105.0500557966250 38.672402558120922 1312.0000000000000 0 8 8 1 1107.3627533804440 39.543203609702800 1312.0000000000000 1 7 8 1 1106.0683322470793 58.489604459541475 1375.0000000000000 0 8 8 1 1108.7381683443855 39.916867325225851 1375.0000000000000 0 8 8 1 1108.8419094751678 39.938204926587986 1500.0000000000000 0 2 2 1 1108.2691307755263 43.890429018145660 1500.0000000000000 0 2 2 1 1108.1968487056456 44.189684280799916 2000.0000000000000 0 2 2 1 1108.3275218326401 44.756330598395060 750.00000000000000 4 0 4 1 1110.7287570693761 40.357525142541384 1062.5000000000000 2 2 4 1 1092.3180063018333 44.535117145244932 1187.5000000000000 1 3 4 1 1106.7603954791755 44.192929423463461 1281.0000000000000 0 4 4 1 1106.5318768181478 39.140659205118737 1343.5000000000000 0 4 4 1 1108.3923173814139 39.552030361280480 1437.5000000000000 0 4 4 1 1109.0420115306026 40.813548286253592 1750.0000000000000 0 4 4 1 1109.0259508985043 42.215017361738731 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1312.0000000000000 K next job: 8 MD duplicate(s) at 1000.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1312, 1312, 4 Adaptive temp step = 100 1312 1000, 1000, 8 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1400 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3111.282426 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1500 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 362.659288 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1600 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3055.167248 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1700 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2192.697509 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 8 | 0 | 8 1125 | 3 | 5 | 8 1250 | 1 | 3 | 4 1312 | 0 | 4 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1123.15 K Uncertainty = 31.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1123.1220598028644 31.182286169736418 500 1 0 1 1000 8 0 8 1125 3 5 8 1250 1 3 4 1312 0 4 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1123.1220598028644 31.182286169736418 possibilities: current fit 1 1123.2968608404149 31.199223470020343 possibilities: 500.00000000000000 2 0 2 1 1123.0071604344221 31.140040519559037 1000.0000000000000 16 0 16 1 1131.1146478246203 26.601211531825491 1000.0000000000000 11 5 16 1 1061.2798054133382 47.756864899478671 1125.0000000000000 6 10 16 1 1113.1339826219421 25.345978635470939 1125.0000000000000 10 6 16 1 1155.7032771651202 25.738517456722867 1250.0000000000000 2 6 8 1 1128.9308996246052 32.744934155521122 1250.0000000000000 1 7 8 1 1117.8169136875117 27.836250673099215 1312.0000000000000 0 8 8 1 1120.4072589066034 29.004729168079812 1312.0000000000000 1 7 8 1 1131.2074281595417 36.200096506914967 1375.0000000000000 0 8 8 1 1121.5792740716868 29.672527346303944 1375.0000000000000 0 8 8 1 1121.6122740525302 29.561647973927407 1500.0000000000000 0 2 2 1 1122.8829487550806 31.033578662619352 1500.0000000000000 0 2 2 1 1123.2107116750810 30.974172055513048 2000.0000000000000 0 2 2 1 1123.2144801518500 31.215028902933280 750.00000000000000 4 0 4 1 1123.1325383475316 31.095086718701388 1062.5000000000000 2 2 4 1 1108.9876765788322 30.659461275745770 1187.5000000000000 1 3 4 1 1122.9570367617205 29.361925739415408 1281.0000000000000 0 4 4 1 1119.2552579041781 28.502156324208926 1343.5000000000000 0 4 4 1 1121.0444886858365 29.373918669960140 1437.5000000000000 0 4 4 1 1122.3253133453607 30.188092288733934 1750.0000000000000 0 4 4 1 1123.0430591620798 30.938118966034853 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1312.0000000000000 K next job: 8 MD duplicate(s) at 1250.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1312, 1312, 4 Adaptive temp step = 100 1312 1250, 1250, 8 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1400 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 4627.104501 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1500 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 5736.807700 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 5065.153489 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 2117.424590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1600 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 452.068790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1700 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = -459.169922 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 22 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 8 | 0 | 8 1125 | 3 | 5 | 8 1250 | 1 | 7 | 8 1312 | 0 | 4 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1117.90 K Uncertainty = 27.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1117.9240821188089 27.751352758446362 500 1 0 1 1000 8 0 8 1125 3 5 8 1250 1 7 8 1312 0 4 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1117.9240821188089 27.751352758446362 possibilities: current fit 1 1117.8632147381081 27.908120485980564 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 -3.224631 0.124677 1000.265943 27.956310 -1963.361832 0.00000284 up 4.180e-07 P1 (1) 1000/2 -3.225832 0.123852 993.651994 27.869480 -1730.509371 0.00000219 up 1.250e-06 P1 (1) 1000/3 -3.225263 0.122490 982.720698 27.855578 -231.954849 0.00000030 up 1.450e-06 P1 (1) 1000/4 -3.223865 0.123489 990.736042 27.859418 -1479.985027 0.00000124 up 5.880e-07 P1 (1) 1000/5 -3.225543 0.124651 1000.061419 27.900694 -2598.873629 0.00000212 up 4.030e-08 P1 (1) 1000/6 -3.223746 0.121977 978.606942 27.761639 370.299627 0.00000271 up 7.550e-07 P1 (1) 1000/7 -3.226090 0.124361 997.728056 27.799132 -75.810723 0.00000224 up 3.220e-07 P1 (1) 1000/8 -3.227820 0.126973 1018.687592 27.825052 -1209.452176 0.00000126 up 5.450e-07 P1 (1) 1125/1 -3.195281 0.139767 1121.333392 28.784587 59.079291 0.00000513 up 4.240e-08 P1 (1) 1125/2 -3.202087 0.141932 1138.698039 28.596937 -13.708728 0.00000163 up 7.080e-07 P1 (1) 1125/3 -3.177718 0.140728 1129.040478 29.660698 61.189323 0.00000213 up 4.290e-06 P1 (1) 1125/4 -3.200030 0.139795 1121.555832 28.654744 1995.435844 0.00000241 up 3.130e-07 P1 (1) 1125/5 -3.129189 0.134311 1077.563018 30.414390 8387.924525 0.00000947 up 6.390e-05 P1 (1) 1125/6 -3.144159 0.132897 1066.217689 29.147308 8912.826131 0.00001015 up 3.900e-05 P1 (1) 1125/7 -3.146325 0.134562 1079.570495 29.432434 8786.610870 0.00001052 up 4.230e-05 P1 (1) 1125/8 -3.146522 0.140499 1127.201697 29.745706 6090.592027 0.00001036 up 4.120e-05 P1 (1) 1250/1 -3.120052 0.149177 1196.824087 30.007602 10016.780670 0.00001626 up 8.280e-05 P1 (1) 1250/2 -3.159510 0.149500 1199.422303 29.690614 1501.430563 0.00000531 up 2.980e-06 P1 (1) 1250/3 -3.130735 0.154586 1240.221132 31.095115 3045.068729 0.00000526 up 1.830e-05 P1 (1) 1250/4 -3.124691 0.145697 1168.906107 29.874419 7738.732054 0.00001245 up 9.220e-05 P1 (1) 1250/5 -3.144709 0.144208 1156.962162 30.143795 1946.776931 0.00000685 up 1.380e-05 P1 (1) 1250/6 -3.109958 0.159012 1275.728927 32.969786 3362.469298 0.00000259 up 8.600e-05 P1 (1) 1250/7 -3.119965 0.158173 1268.998844 32.580543 3379.240083 0.00000361 up 6.450e-05 P1 (1) 1250/8 -3.120769 0.158342 1270.356216 31.992433 1706.829713 0.00000404 up 1.450e-04 P1 (1) 1312/1 -3.098853 0.159181 1277.084285 32.664396 5475.157412 0.00000743 up 8.270e-05 P1 (1) 1312/2 -3.108059 0.164269 1317.904885 32.386925 2642.406884 0.00000384 up 4.810e-05 P1 (1) 1312/3 -3.097363 0.159286 1277.927075 32.339122 3790.613115 0.00000740 up 3.640e-05 P1 (1) 1312/4 -3.109256 0.159866 1282.581169 32.437331 3186.536537 0.00000176 up 3.530e-05 P1 (1) 1375/1 -3.090515 0.168101 1348.652225 32.973433 6087.178596 0.00000570 up 9.030e-05 P1 (1) 1375/2 -3.089423 0.168832 1354.516825 33.049649 3049.567372 0.00000232 up 1.350e-05 P1 (1) 1375/3 -3.088407 0.167592 1344.564565 33.507029 2651.222415 0.00000599 up 4.620e-05 P1 (1) 1375/4 -3.088636 0.170228 1365.720675 33.086321 5315.171495 0.00000468 up 1.390e-04 P1 (1) 1500/1 -3.070820 0.185760 1490.327805 34.503690 3706.857953 0.00000290 up 2.590e-04 P1 (1) 2000/1 -2.992662 0.248396 1992.848485 37.586753 5831.326695 0.00000328 up 2.130e-04 P1 (1) 500/1 -3.316357 0.061453 493.029255 25.146837 -1324.361625 0.00000074 up 1.350e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 22 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 8 | 0 | 8 1125 | 3 | 5 | 8 1250 | 1 | 7 | 8 1312 | 0 | 4 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1117.87 K Uncertainty = 27.76 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/cost_table.out Collected 94 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 35 Total log files (incl. subruns) = 94 Total wall time = 4:02:38 Total seconds = 14558 Total GPU hours = 4.04 ====================================