======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps ['C', 'N', 'Er'] elements: ['C', 'N', 'Er'] counts: [16, 16, 32] 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 = 33617.454000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -6396.833640 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 13146.967260 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 3195.779233 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 = 23641.943100 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -13557.131400 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 4039.888230 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 34150.046300 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -1459.545337 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 = 20862.066110 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -4568.452121 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/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 = 6621.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6611.4916812516485 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 55712.123400 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 14046.500470 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = 2662.351083 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/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 = 9721.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9744.7423117772014 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 37038.177200 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 28842.751660 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = 13389.675830 New scale = 1.0825000000000002 ============================== Iteration 4 Current scale = 1.0825000000000002 Pressure = -13774.483092 Step reduced to 0.005 New scale = 1.0775000000000003 ============================== Iteration 5 Current scale = 1.0775000000000003 Pressure = 4611.379130 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/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 = 14281.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14287.388881314311 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: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = -17826.792534 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 2 Current scale = 1.0725000000000005 Pressure = -4613.791632 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13768.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13771.746608592237 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = -36018.559500 Step reduced to 0.005 New scale = 1.0675000000000006 ============================== Iteration 2 Current scale = 1.0675000000000006 Pressure = -2760.510020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 41.231050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 8652.443860 New scale = 1.0775000000000006 ============================== Iteration 2 Current scale = 1.0775000000000006 Pressure = -5829.597921 Step reduced to 0.005 New scale = 1.0725000000000007 ============================== Iteration 3 Current scale = 1.0725000000000007 Pressure = 8202.120920 Step reduced to 0.0025 New scale = 1.0750000000000006 ============================== Iteration 4 Current scale = 1.0750000000000006 Pressure = -7299.080050 Step reduced to 0.00125 New scale = 1.0737500000000006 ============================== Iteration 5 Current scale = 1.0737500000000006 Pressure = 304.030920 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 2279.955940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = -4347.530270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 4433.502440 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.88 K Uncertainty = 107.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.2945963688908 107.38928760437695 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3399.2945963688908 107.38928760437695 possibilities: current fit 0 3399.2945963688908 107.38928760437695 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 -7.404139 0.126363 985.285954 15.436555 1597.780322 0.00000004 up 3.070e-08 1500/1 -7.395296 0.194696 1518.090540 16.371698 -10154.974580 0.00000142 up 1.370e-08 2000/1 -7.334373 0.255790 1994.457480 16.785110 -6344.957780 -0.00000066 down 3.710e-08 2800/1 -7.143506 0.360184 2808.449075 17.895324 -8483.148686 0.00000385 up 3.350e-07 3200/1 -7.046321 0.412352 3215.209330 18.560410 -290.840875 -0.00000803 down 3.660e-07 3200/2 -7.044290 0.406706 3171.192230 18.368147 4007.978824 0.00000424 up 2.680e-07 3200/3 -7.044193 0.401962 3134.202775 18.288467 5981.089526 0.00000268 up 1.750e-07 3200/4 -7.028104 0.407302 3175.833360 18.686945 -1180.226205 -0.00000093 down 8.830e-07 3600/1 -6.737867 0.447994 3493.122190 19.536845 21770.257135 0.00003260 up 3.620e-05 3600/2 -6.718307 0.453483 3535.924655 20.074165 17066.919620 0.00002531 up 5.840e-05 3600/3 -6.700815 0.458730 3576.836470 20.222242 17176.787929 0.00001852 up 5.940e-05 3600/4 -6.740038 0.460680 3592.036255 19.892162 24286.167470 0.00001335 up 4.400e-05 500/1 -7.472964 0.063621 496.068178 15.218181 -1378.779061 0.00000010 up 4.190e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.51 K Uncertainty = 107.83 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 45 Total wall time = 5:11:38 Total seconds = 18698 Total GPU hours = 5.19 ==================================== /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps ['C', 'N', 'Er'] elements: ['C', 'N', 'Er'] counts: [16, 16, 32] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.01 K Uncertainty = 107.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.7584263606113 107.46344122803927 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3398.7584263606113 107.46344122803927 possibilities: current fit 0 3398.7584263606113 107.46344122803927 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0737500000000006 ============================== Iteration 1 Current scale = 1.0737500000000006 Pressure = -3740.426014 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0737500000000006 ============================== Iteration 1 Current scale = 1.0737500000000006 Pressure = -2386.081378 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0737500000000006 ============================== Iteration 1 Current scale = 1.0737500000000006 Pressure = 3882.144230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0737500000000006 ============================== Iteration 1 Current scale = 1.0737500000000006 Pressure = -14146.847580 Step reduced to 0.005 New scale = 1.0687500000000008 ============================== Iteration 2 Current scale = 1.0687500000000008 Pressure = 6714.805210 Step reduced to 0.0025 New scale = 1.0712500000000007 ============================== Iteration 3 Current scale = 1.0712500000000007 Pressure = 1524.061590 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0737500000000006 ============================== Iteration 1 Current scale = 1.0737500000000006 Pressure = -20015.215650 Step reduced to 0.005 New scale = 1.0687500000000008 ============================== Iteration 2 Current scale = 1.0687500000000008 Pressure = 4712.713450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0687500000000008 ============================== Iteration 1 Current scale = 1.0687500000000008 Pressure = 3631.082280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0687500000000008 ============================== Iteration 1 Current scale = 1.0687500000000008 Pressure = -8981.623200 Step reduced to 0.005 New scale = 1.0637500000000009 ============================== Iteration 2 Current scale = 1.0637500000000009 Pressure = 10724.528120 Step reduced to 0.0025 New scale = 1.0662500000000008 ============================== Iteration 3 Current scale = 1.0662500000000008 Pressure = 9769.532460 New scale = 1.0687500000000008 ============================== Iteration 4 Current scale = 1.0687500000000008 Pressure = -9869.819920 Step reduced to 0.00125 New scale = 1.0675000000000008 ============================== Iteration 5 Current scale = 1.0675000000000008 Pressure = -3031.321105 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0675000000000008 ============================== Iteration 1 Current scale = 1.0675000000000008 Pressure = -3891.329770 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 16 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 | 1 | 0 | 1 3200 | 8 | 0 | 8 3400 | 3 | 1 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3443.44 K Uncertainty = 54.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3443.6856447133327 54.155213508008728 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 8 0 8 3400 3 1 4 3600 0 4 4 current fit 1 3443.6856447133327 54.155213508008728 possibilities: current fit 0 3443.6856447133327 54.155213508008728 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3500.0000000000000 K next job: 8 MD duplicate(s) at 3400.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3400, 3400, 4 Adaptive temp step = 100 3400 3400, 3400, 4 Adaptive temp step = 100 3400 3600, 3600, 4 Adaptive temp step = 100 3600 3500, 3500, 4 Adaptive temp step = 100 3500 Start running job (temp, id) 3500 1000 ... Using closest available scale or default: 1.0712500000000007 ============================== Iteration 1 Current scale = 1.0712500000000007 Pressure = 478.105532 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3500 1100 ... Using scale from current temperature folder: 1.0712500000000007 ============================== Iteration 1 Current scale = 1.0712500000000007 Pressure = 13830.529967 New scale = 1.0812500000000007 ============================== Iteration 2 Current scale = 1.0812500000000007 Pressure = -18276.761720 Step reduced to 0.005 New scale = 1.0762500000000008 ============================== Iteration 3 Current scale = 1.0762500000000008 Pressure = 5626.905100 Step reduced to 0.0025 New scale = 1.0787500000000008 ============================== Iteration 4 Current scale = 1.0787500000000008 Pressure = 8883.905670 New scale = 1.0812500000000007 ============================== Iteration 5 Current scale = 1.0812500000000007 Pressure = -2169.802820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3500 1200 ... Using scale from current temperature folder: 1.0812500000000007 ============================== Iteration 1 Current scale = 1.0812500000000007 Pressure = -6959.065780 Step reduced to 0.005 New scale = 1.0762500000000008 ============================== Iteration 2 Current scale = 1.0762500000000008 Pressure = 1385.088270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3500 1300 ... Using scale from current temperature folder: 1.0762500000000008 ============================== Iteration 1 Current scale = 1.0762500000000008 Pressure = -8191.255630 Step reduced to 0.005 New scale = 1.071250000000001 ============================== Iteration 2 Current scale = 1.071250000000001 Pressure = 9202.154670 Step reduced to 0.0025 New scale = 1.0737500000000009 ============================== Iteration 3 Current scale = 1.0737500000000009 Pressure = 11792.065880 New scale = 1.0762500000000008 ============================== Iteration 4 Current scale = 1.0762500000000008 Pressure = 3019.994321 Converged! Now running full trajectory... Completed! ============================== 3400, 3400, 8 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1400 ... Using scale from current temperature folder: 1.0712500000000007 ============================== Iteration 1 Current scale = 1.0712500000000007 Pressure = 194.434360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1500 ... Using scale from current temperature folder: 1.0712500000000007 ============================== Iteration 1 Current scale = 1.0712500000000007 Pressure = 232.465210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1600 ... Using scale from current temperature folder: 1.0712500000000007 ============================== Iteration 1 Current scale = 1.0712500000000007 Pressure = -5073.206071 Step reduced to 0.005 New scale = 1.0662500000000008 ============================== Iteration 2 Current scale = 1.0662500000000008 Pressure = 10528.899350 Step reduced to 0.0025 New scale = 1.0687500000000008 ============================== Iteration 3 Current scale = 1.0687500000000008 Pressure = 17536.522970 New scale = 1.0712500000000007 ============================== Iteration 4 Current scale = 1.0712500000000007 Pressure = 1575.867430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1700 ... Using scale from current temperature folder: 1.0712500000000007 ============================== Iteration 1 Current scale = 1.0712500000000007 Pressure = 3262.485780 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 10 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 | 8 | 0 | 8 3400 | 5 | 3 | 8 3500 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3431.08 K Uncertainty = 39.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3431.1658260390896 39.475185199904480 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 8 0 8 3400 5 3 8 3500 1 3 4 3600 0 4 4 current fit 1 3431.1658260390896 39.475185199904480 possibilities: current fit 1 3431.2445948027103 39.450815081133804 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 -7.404139 0.126363 985.285954 15.436555 1597.780322 0.00000004 up 3.070e-08 1500/1 -7.395296 0.194696 1518.090540 16.371698 -10154.974580 0.00000142 up 1.370e-08 2000/1 -7.334373 0.255790 1994.457480 16.785110 -6344.957780 -0.00000066 down 3.710e-08 2800/1 -7.143506 0.360184 2808.449075 17.895324 -8483.148686 0.00000385 up 3.350e-07 3200/1 -7.046321 0.412352 3215.209330 18.560410 -290.840875 -0.00000803 down 3.660e-07 3200/2 -7.044290 0.406706 3171.192230 18.368147 4007.978824 0.00000424 up 2.680e-07 3200/3 -7.044193 0.401962 3134.202775 18.288467 5981.089526 0.00000268 up 1.750e-07 3200/4 -7.028104 0.407302 3175.833360 18.686945 -1180.226205 -0.00000093 down 8.830e-07 3200/5 -6.998764 0.407674 3178.738220 18.761054 -3426.693585 -0.00000468 down 2.720e-06 3200/6 -7.047605 0.410504 3200.799875 18.372988 2810.127507 -0.00000278 down 3.320e-07 3200/7 -7.027166 0.412156 3213.681985 18.652071 -2324.141809 0.00000033 up 5.100e-07 3200/8 -7.035531 0.403909 3149.378860 18.331375 1704.076381 0.00000222 up 9.310e-07 3400/1 -6.803335 0.440830 3437.261640 19.206345 22723.394455 0.00003295 up 7.480e-05 3400/2 -6.943418 0.427900 3336.445685 18.933911 9063.600976 0.00000773 up 7.800e-07 3400/3 -6.979815 0.432566 3372.827045 18.558288 946.799856 0.00000686 up 4.150e-08 3400/4 -6.956330 0.436788 3405.749270 18.886579 5786.773978 0.00000024 up 2.340e-06 3400/5 -6.936974 0.439755 3428.877450 19.084288 4723.351326 0.00000603 up 1.660e-06 3400/6 -6.783307 0.432220 3370.124795 19.505110 18642.024634 0.00002301 up 4.970e-05 3400/7 -6.966412 0.431705 3366.116290 18.689509 8669.127914 0.00000856 up 1.630e-06 3400/8 -6.911538 0.428474 3340.917920 18.870811 13187.696770 0.00001224 up 7.950e-06 3500/1 -6.861309 0.445128 3470.773395 19.149408 10015.135351 0.00001403 up 2.670e-06 3500/2 -6.762462 0.444423 3465.276240 20.380156 13652.496780 0.00000793 up 8.660e-05 3500/3 -6.787116 0.442275 3448.530770 19.529677 21393.158101 0.00002443 up 4.850e-05 3500/4 -6.784950 0.452846 3530.952490 19.644873 17880.663340 0.00001650 up 4.600e-05 3600/1 -6.737867 0.447994 3493.122190 19.536845 21770.257135 0.00003260 up 3.620e-05 3600/2 -6.718307 0.453483 3535.924655 20.074165 17066.919620 0.00002531 up 5.840e-05 3600/3 -6.700815 0.458730 3576.836470 20.222242 17176.787929 0.00001852 up 5.940e-05 3600/4 -6.740038 0.460680 3592.036255 19.892162 24286.167470 0.00001335 up 4.400e-05 500/1 -7.472964 0.063621 496.068178 15.218181 -1378.779061 0.00000010 up 4.190e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 10 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 | 8 | 0 | 8 3400 | 5 | 3 | 8 3500 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3431.39 K Uncertainty = 39.63 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/cost_table.out Collected 95 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 29 Total log files (incl. subruns) = 95 Total wall time = 11:33:33 Total seconds = 41613 Total GPU hours = 11.56 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3431.3850327550654 STD_LMP = 39.63215885064171 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.92581694 PBE_energy_eV_per_atom = -8.62100513 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.81323984 PBE_energy_eV_per_atom = -8.53832420 DH_LMP_raw_PBE = 0.11257709 eV/atom DH_LMP_PBE = 0.11257709 eV/atom DH_PBE = 0.08268093 eV/atom Cp_solid_PBE = 2.02685109e-04 eV/atom/K Cp_liquid_PBE = 3.76644727e-04 eV/atom/K Cp_avg_PBE = 2.89664918e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.08268093 eV/atom MT_PBE = 2520.14051093 K