======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -7.9028039999999997 -2.0000000002795559E-006 9.6789179999999995 1.9999999985031991E-006 6.8440300000000001 0.0000000000000000 1.9999999985031991E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 7.903 9.679 6.844 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.6977443298808964E-008 -0.0000000000000000 0.14611274351515116 2.6147014078973924E-008 0.10331733361105035 3.0191958137381574E-008 -0.12653736572487437 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 12 12 total: 24 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [12, 12] 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 = 23280.771800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 16072.833100 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 9921.776940 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 2750.391183 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 = 14231.120280 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 9392.399110 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 4979.010690 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 = 17236.283230 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 15092.085960 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 13704.912050 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 7667.813320 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 7592.315960 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 = 13128.847520 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 8646.929830 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 8143.614820 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 6625.164610 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 5976.376303 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/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 = 7591.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7588.4619866026142 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 = 9906.070020 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 6566.492190 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 3986.988757 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/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 = 7598.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7613.2276645957782 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1723.204938 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/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 = 7380.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7375.6935384292065 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2434.094152 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4663.832570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5196.771200 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2057.363508 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 = 3054.180764 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 = 5903.593460 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2979.890200 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 = 3973.423198 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1310.67 K Uncertainty = 266.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1309.1325033104974 261.33301987064732 500 1 0 1 1000 1 0 1 1125 4 0 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 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: 1 MD duplicate(s) at 1375.0000000000000 K 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: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 8528.643250 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 6432.056410 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 3841.991650 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1234.23 K Uncertainty = 56.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1233.7719802404267 57.178750616218146 500 1 0 1 1000 1 0 1 1125 4 0 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 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 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: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 699.265400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 791.931322 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = -3090.011281 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.72 K Uncertainty = 33.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1224.7490899137740 33.504381551797302 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1224.7490899137740 33.504381551797302 possibilities: current fit 0 1224.7490899137740 33.504381551797302 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 -3.225087 0.125060 988.094593 27.766967 1937.938873 0.00000310 up 3.020e-08 1125/1 -3.193519 0.144343 1140.447700 28.754281 1097.581232 0.00000264 up 6.330e-07 1125/2 -3.193720 0.140401 1109.296257 28.801928 -974.860616 0.00000331 up 9.870e-07 1125/3 -3.194745 0.141122 1114.996646 28.854277 -517.623157 0.00000287 up 6.750e-08 1125/4 -3.179497 0.140873 1113.032062 29.399802 724.926238 0.00000177 up 3.050e-07 1250/1 -3.140350 0.149975 1184.946515 30.648475 1925.417149 0.00000516 up 5.640e-06 1250/2 -3.163944 0.151655 1198.213865 29.383513 3080.703318 0.00000455 up 2.730e-06 1250/3 -3.116145 0.159694 1261.731480 30.827480 7687.676090 0.00001081 up 6.150e-05 1250/4 -3.110262 0.153916 1216.083635 30.578880 8094.886665 0.00001439 up 7.060e-05 1375/1 -3.065660 0.170368 1346.067735 34.260463 5579.877664 0.00000381 up 1.150e-04 1375/2 -3.072089 0.167043 1319.795360 33.993303 4104.133169 0.00000373 up 1.140e-04 1375/3 -3.079394 0.169553 1339.624545 33.831832 4647.803206 0.00000271 up 1.010e-04 1375/4 -3.081457 0.174853 1381.499400 33.000481 4473.245983 0.00000646 up 6.300e-05 1500/1 -3.053365 0.186523 1473.704545 34.264102 5852.221775 0.00000508 up 1.490e-04 2000/1 -2.987722 0.254835 2013.437635 37.592778 5428.655005 0.00000227 up 1.910e-04 500/1 -3.316814 0.063635 502.778153 25.128464 -961.306312 0.00000013 up 2.530e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.69 K Uncertainty = 33.50 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 51 Total wall time = 1:32:26 Total seconds = 5546 Total GPU hours = 1.54 ==================================== /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [12, 12] 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/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.79 K Uncertainty = 33.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1224.7966340028222 33.284985033580682 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1224.7966340028222 33.284985033580682 possibilities: current fit 0 1224.7966340028222 33.284985033580682 possibilities: === 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 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 1187.5000000000000 K next job: 8 MD duplicate(s) at 1250.0000000000000 K 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 1187, 1187, 4 Adaptive temp step = 100 1187 Start running job (temp, id) 1187 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -2309.648805 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 823.554133 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1652.597960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1472.123294 Converged! Now running full trajectory... Completed! ============================== 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 = 5605.994200 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 5520.006580 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 2421.015150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1500 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 167.036290 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 = -72.093066 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 = 1268.898500 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1187 | 0 | 4 | 4 1250 | 1 | 7 | 8 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1156.80 K Uncertainty = 32.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1156.8609347348811 32.709301835460295 500 1 0 1 1000 1 0 1 1125 4 0 4 1187 0 4 4 1250 1 7 8 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1156.8609347348811 32.709301835460295 possibilities: current fit 0 1156.8609347348811 32.709301835460295 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1187.0000000000000 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 1000.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1187, 1187, 4 Adaptive temp step = 100 1187 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 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 = 7103.785870 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 2323.134076 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 = 2449.566415 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 = 2252.077411 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 4 | 0 | 4 1187 | 0 | 4 | 4 1250 | 1 | 7 | 8 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1161.52 K Uncertainty = 25.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1161.5669919438476 25.237936639315944 500 1 0 1 1000 4 0 4 1125 4 0 4 1187 0 4 4 1250 1 7 8 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1161.5669919438476 25.237936639315944 possibilities: current fit 0 1161.5669919438476 25.237936639315944 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 -3.225087 0.125060 988.094593 27.766967 1937.938873 0.00000310 up 3.020e-08 1000/2 -3.227097 0.128473 1015.055444 27.895556 -732.135620 -0.00000003 down 1.090e-06 1000/3 -3.223639 0.128847 1018.015132 28.024524 -344.832798 0.00000075 up 3.740e-07 1000/4 -3.228209 0.130146 1028.275674 27.973070 -1512.549809 0.00000134 up 1.030e-07 1125/1 -3.193519 0.144343 1140.447700 28.754281 1097.581232 0.00000264 up 6.330e-07 1125/2 -3.193720 0.140401 1109.296257 28.801928 -974.860616 0.00000331 up 9.870e-07 1125/3 -3.194745 0.141122 1114.996646 28.854277 -517.623157 0.00000287 up 6.750e-08 1125/4 -3.179497 0.140873 1113.032062 29.399802 724.926238 0.00000177 up 3.050e-07 1187/1 -3.108148 0.148448 1172.878270 32.761230 3029.548627 0.00000429 up 7.790e-05 1187/2 -3.141283 0.152273 1203.100526 30.029536 6569.601219 0.00000887 up 9.120e-06 1187/3 -3.133666 0.147040 1161.752463 29.739014 10081.728980 0.00001202 up 1.630e-05 1187/4 -3.161668 0.150599 1189.872005 29.897700 1345.827442 0.00000454 up 8.840e-06 1250/1 -3.140350 0.149975 1184.946515 30.648475 1925.417149 0.00000516 up 5.640e-06 1250/2 -3.163944 0.151655 1198.213865 29.383513 3080.703318 0.00000455 up 2.730e-06 1250/3 -3.116145 0.159694 1261.731480 30.827480 7687.676090 0.00001081 up 6.150e-05 1250/4 -3.110262 0.153916 1216.083635 30.578880 8094.886665 0.00001439 up 7.060e-05 1250/5 -3.094737 0.155994 1232.500000 33.637255 4219.298343 0.00000486 up 1.080e-04 1250/6 -3.089846 0.155066 1225.169018 33.309499 4181.195317 0.00000420 up 9.050e-05 1250/7 -3.098088 0.155669 1229.929645 33.155763 4065.737845 0.00000398 up 9.020e-05 1250/8 -3.091094 0.156020 1232.704690 33.499790 5478.856730 0.00000471 up 8.660e-05 1375/1 -3.065660 0.170368 1346.067735 34.260463 5579.877664 0.00000381 up 1.150e-04 1375/2 -3.072089 0.167043 1319.795360 33.993303 4104.133169 0.00000373 up 1.140e-04 1375/3 -3.079394 0.169553 1339.624545 33.831832 4647.803206 0.00000271 up 1.010e-04 1375/4 -3.081457 0.174853 1381.499400 33.000481 4473.245983 0.00000646 up 6.300e-05 1500/1 -3.053365 0.186523 1473.704545 34.264102 5852.221775 0.00000508 up 1.490e-04 2000/1 -2.987722 0.254835 2013.437635 37.592778 5428.655005 0.00000227 up 1.910e-04 500/1 -3.316814 0.063635 502.778153 25.128464 -961.306312 0.00000013 up 2.530e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 4 | 0 | 4 1187 | 0 | 4 | 4 1250 | 1 | 7 | 8 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1161.62 K Uncertainty = 25.20 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/cost_table.out Collected 76 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 27 Total log files (incl. subruns) = 76 Total wall time = 2:30:15 Total seconds = 9015 Total GPU hours = 2.50 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1161.6217362148072 STD_LMP = 25.195390030178835 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.17188200 PBE_energy_eV_per_atom = -3.17390429 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.11157867 PBE_energy_eV_per_atom = -3.11602253 DH_LMP_raw_PBE = 0.06030333 eV/atom DH_LMP_PBE = 0.04397615 eV/atom DH_PBE = 0.04155458 eV/atom Cp_solid_PBE = 2.34343173e-04 eV/atom/K Cp_liquid_PBE = 1.89239262e-04 eV/atom/K Cp_avg_PBE = 2.11791218e-04 eV/atom/K DeltaT_PBE = 77.09 K DH_raw_PBE = 0.05788176 eV/atom MT_PBE = 1097.65655849 K