======================================================================================================= 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 -11.854206000000000 -6.8440320000000003 9.6789179999999995 0.0000000000000000 9.1253720000000005 6.4526120000000002 3.9999999970063982E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.854 11.854 11.176 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.4651628865872636E-008 -4.8704247838383716E-002 7.3056371757575567E-002 1.7431342719315945E-008 6.8878212343380832E-002 5.1658681901504223E-002 -8.4358243816582898E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 36 36 total: 72 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [36, 36] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 22930.373600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 15254.847800 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 9012.336680 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 3273.257350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 13728.126970 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 9257.022825 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 4637.607550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 17125.242650 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 13413.148410 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 9597.034170 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 7924.591220 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 6262.438790 New scale = 1.1 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 15157.490310 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 11852.874260 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 9855.949350 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 9307.410130 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 8692.550940 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/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 = 7579.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7607.7898651764626 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 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 11597.253004 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 7978.732370 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 4415.359810 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7334.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7318.0467313851887 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 7875.922030 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 5614.481160 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 3212.387300 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/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 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.68 K Uncertainty = 7346.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7349.8549158621327 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4450.414130 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 = 3749.116070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4193.036710 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 4405.489520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 1381.541190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 3416.771310 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1139.65 K Uncertainty = 229.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1140.3001391883113 227.64181760499329 500 1 0 1 1000 1 0 1 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 954.073830 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1375, 1375, 4 Adaptive temp step = 100 1125, 1125, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1217.20 K Uncertainty = 99.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1216.7059754796658 99.638365787390484 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 2 2 4 1375 0 4 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: 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1958.927760 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 = 2064.303180 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 = 2002.326277 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1375, 1375, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/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 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1211.47 K Uncertainty = 200.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1209.6409519049075 200.41925216439631 500 1 0 1 1000 1 0 1 1125 3 1 4 1250 2 2 4 1375 0 4 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: 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 next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 4934.475000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 5666.189550 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 1723.459080 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 = 2416.880180 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1250, 1250, 4 Adaptive temp step = 100 1375, 1375, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1220.69 K Uncertainty = 65.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1220.4879100437186 64.840498626339965 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1220.4879100437186 64.840498626339965 possibilities: current fit 1 1220.4859183921978 65.029217548468054 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 -3.219016 0.126772 987.606761 27.885893 -526.823451 0.00000390 up 6.920e-07 1000/2 -3.220128 0.125871 980.592814 27.925058 -863.419444 0.00000393 up 7.140e-07 1000/3 -3.221765 0.126660 986.738035 27.812222 -27.601062 0.00000204 up 5.800e-10 1000/4 -3.220898 0.127383 992.367601 27.913098 -891.004364 0.00000220 up 3.020e-07 1125/1 -3.193833 0.142932 1113.502000 28.669843 -167.400998 0.00000234 up 4.730e-08 1125/2 -3.192691 0.143496 1117.900100 28.841141 920.495196 0.00000265 up 3.520e-06 1125/3 -3.190935 0.141564 1102.842726 28.767687 1271.067649 0.00000281 up 7.320e-07 1125/4 -3.193045 0.143321 1116.529765 28.775895 432.265392 0.00000204 up 1.540e-07 1250/1 -3.157644 0.159283 1240.887005 29.711986 1943.341453 0.00000545 up 2.190e-07 1250/2 -3.154462 0.159204 1240.271370 29.672761 2845.117360 0.00000638 up 6.270e-06 1250/3 -3.158407 0.155720 1213.127060 29.509903 2504.084732 0.00000589 up 9.140e-07 1250/4 -3.143683 0.154321 1202.231715 29.734567 5003.657550 0.00000912 up 6.420e-06 1375/1 -3.072990 0.173899 1354.746220 32.756270 5849.696610 0.00000494 up 9.620e-05 1375/2 -3.072842 0.177280 1381.090940 33.099671 5218.165340 0.00000243 up 1.270e-04 1375/3 -3.070651 0.176369 1373.990185 32.796860 6728.905713 0.00000459 up 1.100e-04 1375/4 -3.070010 0.174131 1356.559925 32.547445 5817.905716 0.00000794 up 9.450e-05 1500/1 -3.048998 0.189183 1473.821195 34.237284 6226.360820 0.00000408 up 1.130e-04 2000/1 -2.964939 0.252245 1965.097185 38.000238 5124.418649 0.00000410 up 2.100e-04 500/1 -3.313786 0.063451 494.313079 25.150014 -1174.346544 0.00000019 up 1.070e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1221.02 K Uncertainty = 65.08 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 56 Total wall time = 8:42:53 Total seconds = 31373 Total GPU hours = 8.71 ==================================== /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [36, 36] 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/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1220.53 K Uncertainty = 65.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1220.6696802778958 65.005325670226654 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1220.6696802778958 65.005325670226654 possibilities: current fit 1 1220.5058232606846 65.652346439085463 possibilities: 500.00000000000000 2 0 2 1 1220.6870888561500 64.691003730625766 1000.0000000000000 8 0 8 1 1224.0432383810426 53.183049878469440 1000.0000000000000 7 1 8 1 1227.4828731001533 127.85656656768488 1125.0000000000000 6 2 8 1 1221.3760082292292 62.988011257195495 1125.0000000000000 6 2 8 1 1221.5107378837313 63.283980094471872 1250.0000000000000 4 4 8 1 1230.5953277200108 60.780413622088389 1250.0000000000000 3 5 8 1 1202.4919926228267 49.897072032378695 1375.0000000000000 0 8 8 1 1202.8941256709334 45.306503514519697 1375.0000000000000 2 6 8 1 1283.1705487191552 151.55591252754780 1500.0000000000000 0 2 2 1 1215.9804873622113 56.907867826068305 1500.0000000000000 0 2 2 1 1215.5705224915898 56.896769677307333 2000.0000000000000 0 2 2 1 1218.2720279437683 60.788887557628179 750.00000000000000 4 0 4 1 1220.6433228590063 60.985929372242076 1062.5000000000000 3 1 4 1 1216.0281577779949 79.561634048899037 1187.5000000000000 2 2 4 1 1211.2111947060466 58.244296983099765 1312.5000000000000 1 3 4 1 1216.5221101537845 54.377544512918789 1437.5000000000000 0 4 4 1 1207.1278748137158 47.305636110884898 1750.0000000000000 0 4 4 1 1214.2527209872510 52.687719933417419 === 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: 2 MD duplicate(s) at 1500.0000000000000 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 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 5052.192440 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 3488.000649 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1215.52 K Uncertainty = 56.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1215.4745556243754 56.460697907380634 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 2 2 4 1375 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 1215.4745556243754 56.460697907380634 possibilities: current fit 1 1215.5876346675377 56.898647717287965 possibilities: 500.00000000000000 2 0 2 1 1215.6902873521840 56.900017577856566 1000.0000000000000 8 0 8 1 1220.9929622043021 49.296935825886109 1000.0000000000000 7 1 8 1 1202.9874928630491 80.961898702744293 1125.0000000000000 6 2 8 1 1214.9238963803987 53.283441660934812 1125.0000000000000 6 2 8 1 1214.9045260756147 53.245215500398942 1250.0000000000000 4 4 8 1 1226.0774996640378 52.334523805731173 1250.0000000000000 3 5 8 1 1201.2091862785815 46.809743482846265 1375.0000000000000 0 8 8 1 1202.7503304154386 44.308406381112938 1375.0000000000000 2 6 8 1 1254.1874017939492 86.904815048837065 1500.0000000000000 0 4 4 1 1211.2862323448785 50.196805876582694 1500.0000000000000 0 4 4 1 1210.8815152404279 50.308036838462783 2000.0000000000000 0 2 2 1 1214.9502251653091 54.874810644955822 750.00000000000000 4 0 4 1 1216.5504444798162 54.814659746459554 1062.5000000000000 3 1 4 1 1205.7481710185657 63.322721370322519 1187.5000000000000 2 2 4 1 1207.0658454367833 50.300267347097758 1312.5000000000000 1 3 4 1 1214.6669398132472 51.123740147063536 1437.5000000000000 0 4 4 1 1206.5057550718493 46.050432930140374 1750.0000000000000 0 4 4 1 1212.6150504584350 50.454477342743168 === 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 1500.0000000000000 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 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 4000.291843 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 1989.550981 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1211.04 K Uncertainty = 50.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1210.8762409501030 50.159389443266974 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 2 2 4 1375 0 4 4 1500 0 4 4 2000 0 1 1 current fit 1 1210.8762409501030 50.159389443266974 possibilities: current fit 1 1210.8402765804328 50.475066435118336 possibilities: 500.00000000000000 2 0 2 1 1211.2232029624172 50.380168812934023 1000.0000000000000 8 0 8 1 1216.5486338579494 44.978150995150081 1000.0000000000000 7 1 8 1 1188.0276093517482 61.674793762029459 1125.0000000000000 6 2 8 1 1208.8224332156017 45.639685067675025 1125.0000000000000 6 2 8 1 1208.6685450282732 45.474323789772001 1250.0000000000000 4 4 8 1 1222.1181756977492 45.539379809494797 1250.0000000000000 3 5 8 1 1200.1536618412463 43.411378068904035 1375.0000000000000 0 8 8 1 1202.0058152755528 42.874395330207498 1375.0000000000000 2 6 8 1 1241.1354924576196 64.882190291161407 1500.0000000000000 0 8 8 1 1207.5004787562466 45.460713456002892 1500.0000000000000 0 8 8 1 1207.5198246277519 45.505617539272492 2000.0000000000000 0 2 2 1 1211.0089978188043 49.781550662884939 750.00000000000000 4 0 4 1 1211.5634675796225 49.414458066550061 1062.5000000000000 3 1 4 1 1196.8365634487463 52.423474285507744 1187.5000000000000 2 2 4 1 1202.7607005134148 43.827446848891931 1312.5000000000000 1 3 4 1 1212.9710302554340 47.357392226855744 1437.5000000000000 0 4 4 1 1205.2213565071845 44.683865306201284 1750.0000000000000 0 4 4 1 1210.0114805049816 47.663338116482755 === 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: 8 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 1375, 1375, 8 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1400 ... Using scale from current temperature folder: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 5545.534480 New scale = 1.1 ============================== Iteration 2 Current scale = 1.1 Pressure = 4127.774140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1500 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 914.630234 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1600 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 821.058660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1700 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 1915.000354 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1201.89 K Uncertainty = 42.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1201.9718571059095 43.126070585542692 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 2 2 4 1375 0 8 8 1500 0 4 4 2000 0 1 1 current fit 1 1201.9718571059095 43.126070585542692 possibilities: current fit 1 1201.8180974374536 43.072578279784814 possibilities: 500.00000000000000 2 0 2 1 1202.0391567358306 43.139294086794443 1000.0000000000000 8 0 8 1 1207.0035356624185 39.108088542569064 1000.0000000000000 7 1 8 1 1171.2096600098121 49.132227243426115 1125.0000000000000 6 2 8 1 1197.5546066204613 37.362131190120252 1125.0000000000000 6 2 8 1 1197.7771093338283 37.384263456898260 1250.0000000000000 4 4 8 1 1215.0359805835183 38.681824704230372 1250.0000000000000 3 5 8 1 1196.2477317534792 38.761941026964337 1375.0000000000000 0 16 16 1 1195.5754840566269 38.697826510455819 1375.0000000000000 4 12 16 1 1238.3986548364512 59.290420296267790 1500.0000000000000 0 8 8 1 1201.1122304259002 41.573465551424412 1500.0000000000000 0 8 8 1 1200.8745496839640 41.743030977371660 2000.0000000000000 0 2 2 1 1202.0548287842159 42.932181354191847 750.00000000000000 4 0 4 1 1202.2839212368319 42.665966313029777 1062.5000000000000 3 1 4 1 1183.3572421645006 42.805902961388881 1187.5000000000000 2 2 4 1 1195.7694588874062 36.691210048657446 1312.5000000000000 1 3 4 1 1206.7862926140499 42.754662076049662 1437.5000000000000 0 4 4 1 1200.1171415458439 41.005478987197932 1750.0000000000000 0 4 4 1 1201.9973775087271 42.416711034062004 === 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 1187.5000000000000 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 1187, 1187, 4 Adaptive temp step = 100 1187 Start running job (temp, id) 1187 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4068.223760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3248.433830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3802.579700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3815.369950 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1187 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1216.37 K Uncertainty = 34.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1216.5901751104109 34.445206500394640 500 1 0 1 1000 4 0 4 1125 3 1 4 1187 3 1 4 1250 2 2 4 1375 0 8 8 1500 0 4 4 2000 0 1 1 current fit 1 1216.5901751104109 34.445206500394640 possibilities: current fit 1 1216.5585737369556 34.537739426617414 possibilities: 500.00000000000000 2 0 2 1 1216.7025458365601 34.398320845092179 1000.0000000000000 8 0 8 1 1218.6112901685465 32.361803358779206 1000.0000000000000 7 1 8 1 1195.2361526882207 44.259873274660926 1125.0000000000000 6 2 8 1 1211.2722494910865 32.988599998717440 1125.0000000000000 7 1 8 1 1226.6062446975902 29.370613632263481 1187.0000000000000 6 2 8 1 1223.6769256763332 29.770700043254273 1187.0000000000000 5 3 8 1 1208.6616853055107 31.317541739204991 1250.0000000000000 4 4 8 1 1224.1495716324125 31.669077519355060 1250.0000000000000 3 5 8 1 1209.8737323974092 30.938904432927831 1375.0000000000000 0 16 16 1 1210.1424089394663 29.441839410635460 1375.0000000000000 4 12 16 1 1250.6942742744657 48.117126046698587 1500.0000000000000 0 8 8 1 1215.4551826523855 32.859113345245781 1500.0000000000000 0 8 8 1 1215.4837999462982 32.894173345225028 2000.0000000000000 0 2 2 1 1216.4394448693492 34.427296903901471 750.00000000000000 4 0 4 1 1216.6166551864940 34.289438056658661 1062.5000000000000 3 1 4 1 1202.5179905422983 37.941221608659447 1156.0000000000000 3 1 4 1 1216.9757751767895 30.933292251091398 1218.5000000000000 2 2 4 1 1216.7409669288195 30.668506776855775 1312.5000000000000 1 3 4 1 1219.8511201852018 34.163554364208494 1437.5000000000000 0 4 4 1 1214.1978753828450 32.112469315309895 1750.0000000000000 0 4 4 1 1216.3716930121830 33.842821440310431 === 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 1187.0000000000000 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 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 1187, 1187, 4 Adaptive temp step = 100 1187 1187, 1187, 4 Adaptive temp step = 100 1187 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 8 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1400 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2117.375070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1500 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 987.523110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1600 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1831.759040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1700 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2222.985005 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 7 | 1 | 8 1187 | 3 | 1 | 4 1250 | 2 | 2 | 4 1375 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1226.68 K Uncertainty = 29.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1226.5327598405347 29.250408450354335 500 1 0 1 1000 4 0 4 1125 7 1 8 1187 3 1 4 1250 2 2 4 1375 0 8 8 1500 0 4 4 2000 0 1 1 current fit 1 1226.5327598405347 29.250408450354335 possibilities: current fit 1 1226.5147926909806 29.257361249255354 possibilities: 500.00000000000000 2 0 2 1 1226.8030449504145 29.371678994522583 1000.0000000000000 8 0 8 1 1227.1469200859622 28.880994708280472 1000.0000000000000 7 1 8 1 1215.4091218376236 38.279714447678984 1125.0000000000000 14 2 16 1 1225.6806378134331 28.006238442133739 1125.0000000000000 14 2 16 1 1225.7717670771196 28.046705929354825 1187.0000000000000 6 2 8 1 1229.5134749819208 26.798055224048571 1187.0000000000000 5 3 8 1 1217.4404009176003 26.743046529543665 1250.0000000000000 4 4 8 1 1232.5794498959547 26.824867677894996 1250.0000000000000 3 5 8 1 1219.7096353757440 25.072169901081068 1375.0000000000000 0 16 16 1 1219.3089455476268 25.016945312063324 1375.0000000000000 4 12 16 1 1267.3839888341968 38.571194077265019 1500.0000000000000 0 8 8 1 1225.0808815272451 28.278625727421797 1500.0000000000000 0 8 8 1 1225.0015308833315 28.152651923774556 2000.0000000000000 0 2 2 1 1226.5394437105895 29.432049745546774 750.00000000000000 4 0 4 1 1226.4668832811117 29.402595480500217 1062.5000000000000 3 1 4 1 1217.1426332560029 33.430533988336343 1156.0000000000000 3 1 4 1 1224.0337984340922 27.950189985238307 1218.5000000000000 2 2 4 1 1224.6143724953163 25.864380433976756 1312.5000000000000 1 3 4 1 1230.6532421306902 28.058344476289552 1437.5000000000000 0 4 4 1 1224.1659267622267 27.498203385852481 1750.0000000000000 0 4 4 1 1226.2340563804687 29.043586516576273 === 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 1187.0000000000000 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 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 1187, 1187, 4 Adaptive temp step = 100 1187 1187, 1187, 4 Adaptive temp step = 100 1187 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1250, 1250, 8 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1400 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5268.032830 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2689.395200 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 = 3195.091440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1600 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1990.191620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1700 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3054.163410 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 19 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 7 | 1 | 8 1187 | 3 | 1 | 4 1250 | 4 | 4 | 8 1375 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1232.52 K Uncertainty = 26.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1232.4526522342396 26.747562200629972 500 1 0 1 1000 4 0 4 1125 7 1 8 1187 3 1 4 1250 4 4 8 1375 0 8 8 1500 0 4 4 2000 0 1 1 current fit 1 1232.4526522342396 26.747562200629972 possibilities: current fit 1 1232.6621827643382 26.663348967904469 possibilities: 500.00000000000000 2 0 2 1 1232.5960645590721 26.853766905700500 1000.0000000000000 8 0 8 1 1233.1950980845950 26.117896941121071 1000.0000000000000 7 1 8 1 1221.5718694765164 35.987981620722429 1125.0000000000000 14 2 16 1 1231.8563590523597 25.693398169638112 1125.0000000000000 14 2 16 1 1231.6923190405994 25.712437626048896 1187.0000000000000 6 2 8 1 1234.3760534740511 24.601654468276003 1187.0000000000000 5 3 8 1 1224.0462195351990 25.452201885399734 1250.0000000000000 8 8 16 1 1238.2938293890547 23.057022381697603 1250.0000000000000 6 10 16 1 1221.0376598985315 21.623206000290203 1375.0000000000000 0 16 16 1 1226.2801135141769 22.719344190718257 1375.0000000000000 4 12 16 1 1264.8643015700770 36.158684262426604 1500.0000000000000 0 8 8 1 1231.2564365388891 25.548894548879314 1500.0000000000000 0 8 8 1 1231.3041323469176 25.614985394858468 2000.0000000000000 0 2 2 1 1232.3881368737982 26.548884365104058 750.00000000000000 4 0 4 1 1232.4454397976217 26.767571983650704 1062.5000000000000 3 1 4 1 1223.7674517053758 31.512863223008349 1156.0000000000000 3 1 4 1 1229.9629784676472 26.061828500452076 1218.5000000000000 2 2 4 1 1229.7742247643027 24.388394173970838 1312.5000000000000 1 3 4 1 1234.4794431051346 25.681252865291324 1437.5000000000000 0 4 4 1 1230.1495815074929 25.181463034283276 1750.0000000000000 0 4 4 1 1232.1904637835230 26.369529448651789 === 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 1187.0000000000000 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 16 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 1187, 1187, 4 Adaptive temp step = 100 1187 1187, 1187, 4 Adaptive temp step = 100 1187 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1250, 1250, 16 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1800 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1186.515593 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1900 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1267.044607 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 2000 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2710.461030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 2100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2281.192400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 2200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3557.528374 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 2300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 4054.831690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 2400 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1732.550100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 2500 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1088.003492 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 46 folders Wrote phase_pred.csv Label counts: solid = 22 liquid = 24 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 7 | 1 | 8 1187 | 3 | 1 | 4 1250 | 7 | 9 | 16 1375 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1229.35 K Uncertainty = 22.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1229.3457204709789 22.344604295864393 500 1 0 1 1000 4 0 4 1125 7 1 8 1187 3 1 4 1250 7 9 16 1375 0 8 8 1500 0 4 4 2000 0 1 1 current fit 1 1229.3457204709789 22.344604295864393 possibilities: current fit 1 1229.3336382143432 22.380527338140258 possibilities: 500.00000000000000 2 0 2 1 1229.4945417113263 22.240508650093464 1000.0000000000000 8 0 8 1 1230.0053528367844 21.735913328634421 1000.0000000000000 7 1 8 1 1217.6924479663155 31.178904405847710 1125.0000000000000 14 2 16 1 1228.9153095745517 21.313320554875659 1125.0000000000000 14 2 16 1 1229.0145393724399 21.369760426838177 1187.0000000000000 6 2 8 1 1231.1437395371388 20.733833478666963 1187.0000000000000 5 3 8 1 1223.1195941558019 22.047744686373971 1375.0000000000000 0 16 16 1 1226.1644439394158 19.598732782026051 1375.0000000000000 3 13 16 1 1242.6109483793973 28.952759266858632 1500.0000000000000 0 8 8 1 1228.8394806442418 21.592931443624401 1500.0000000000000 0 8 8 1 1228.9955071657721 21.475622125904714 2000.0000000000000 0 2 2 1 1229.4758982956325 22.379083975592099 750.00000000000000 4 0 4 1 1229.4805359930047 22.359064535962300 1062.5000000000000 3 1 4 1 1220.9440180770109 26.948186644536470 1156.0000000000000 3 1 4 1 1227.5243793253544 21.891251954767974 1218.5000000000000 2 2 4 1 1227.6834840174308 20.890644460132862 1312.5000000000000 0 4 4 1 1224.7569204750089 20.109416191010769 1437.5000000000000 0 4 4 1 1228.2748611082009 21.140345629157540 1750.0000000000000 0 4 4 1 1229.3676851298696 22.154981178290626 === 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 1187.0000000000000 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 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 1187, 1187, 4 Adaptive temp step = 100 1187 1187, 1187, 4 Adaptive temp step = 100 1187 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 = 2517.500940 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 = 2933.309840 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 = 2525.213510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1312 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2517.357910 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 50 folders Wrote phase_pred.csv Label counts: solid = 22 liquid = 28 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 7 | 1 | 8 1187 | 3 | 1 | 4 1250 | 7 | 9 | 16 1312 | 0 | 4 | 4 1375 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.78 K Uncertainty = 19.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1224.8919233303129 19.837994344351575 500 1 0 1 1000 4 0 4 1125 7 1 8 1187 3 1 4 1250 7 9 16 1312 0 4 4 1375 0 8 8 1500 0 4 4 2000 0 1 1 current fit 1 1224.8919233303129 19.837994344351575 possibilities: current fit 1 1224.8032836718937 19.964127667259330 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 -3.219016 0.126772 987.606761 27.885893 -526.823451 0.00000390 up 6.920e-07 1000/2 -3.220128 0.125871 980.592814 27.925058 -863.419444 0.00000393 up 7.140e-07 1000/3 -3.221765 0.126660 986.738035 27.812222 -27.601062 0.00000204 up 5.800e-10 1000/4 -3.220898 0.127383 992.367601 27.913098 -891.004364 0.00000220 up 3.020e-07 1125/1 -3.193833 0.142932 1113.502000 28.669843 -167.400998 0.00000234 up 4.730e-08 1125/2 -3.192691 0.143496 1117.900100 28.841141 920.495196 0.00000265 up 3.520e-06 1125/3 -3.190935 0.141564 1102.842726 28.767687 1271.067649 0.00000281 up 7.320e-07 1125/4 -3.193045 0.143321 1116.529765 28.775895 432.265392 0.00000204 up 1.540e-07 1125/5 -3.189203 0.145098 1130.378945 28.929083 557.726983 0.00000228 up 5.380e-07 1125/6 -3.179086 0.141851 1105.084305 28.809194 2831.093948 0.00000554 up 1.310e-06 1125/7 -3.188844 0.143290 1116.292205 28.718499 1109.725833 0.00000332 up 1.000e-06 1125/8 -3.193556 0.142388 1109.264465 28.710946 620.682463 0.00000168 up 6.410e-09 1187/1 -3.179079 0.151997 1184.124730 29.275647 320.629437 0.00000298 up 3.400e-07 1187/2 -3.155528 0.148451 1156.499270 29.279427 5494.302975 0.00000780 up 6.630e-06 1187/3 -3.171608 0.153743 1197.727225 29.437543 1047.701119 0.00000458 up 2.070e-06 1187/4 -3.178584 0.152110 1185.001340 29.207268 669.859587 0.00000378 up 1.800e-07 1250/1 -3.157644 0.159283 1240.887005 29.711986 1943.341453 0.00000545 up 2.190e-07 1250/10 -3.131511 0.160443 1249.922150 30.504071 3983.498907 0.00000714 up 5.690e-06 1250/11 -3.148670 0.157889 1230.023855 30.096198 3503.245578 0.00000400 up 1.020e-05 1250/12 -3.154724 0.158430 1234.242105 29.839595 1724.972152 0.00000372 up 1.430e-06 1250/13 -3.132861 0.158876 1237.712290 30.122505 5264.494170 0.00000781 up 5.050e-07 1250/14 -3.122828 0.156367 1218.165185 30.579403 5680.406825 0.00000699 up 9.970e-06 1250/15 -3.150520 0.160599 1251.135965 29.896094 3532.900742 0.00000520 up 4.180e-06 1250/16 -3.155449 0.159265 1240.745825 29.964452 1758.591821 0.00000418 up 1.030e-06 1250/2 -3.154462 0.159204 1240.271370 29.672761 2845.117360 0.00000638 up 6.270e-06 1250/3 -3.158407 0.155720 1213.127060 29.509903 2504.084732 0.00000589 up 9.140e-07 1250/4 -3.143683 0.154321 1202.231715 29.734567 5003.657550 0.00000912 up 6.420e-06 1250/5 -3.120303 0.156805 1221.576160 30.289562 7208.104345 0.00001128 up 1.870e-05 1250/6 -3.156456 0.161349 1256.976445 29.905739 1255.652496 0.00000324 up 7.600e-07 1250/7 -3.149413 0.158365 1233.734810 29.956951 3889.848328 0.00000539 up 5.290e-07 1250/8 -3.111628 0.155975 1215.113615 30.463444 7769.268365 0.00001267 up 5.330e-05 1250/9 -3.131598 0.158472 1234.564945 30.000136 5673.275390 0.00000944 up 1.360e-05 1312/1 -3.091106 0.168923 1315.987600 31.489893 7147.568455 0.00001101 up 7.340e-05 1312/2 -3.086724 0.166676 1298.475690 31.748994 6767.344240 0.00000981 up 1.060e-04 1312/3 -3.111483 0.165388 1288.441780 30.768662 5921.023665 0.00000891 up 2.220e-05 1312/4 -3.108126 0.163886 1276.742875 30.290770 8426.949600 0.00001293 up 3.430e-05 1375/1 -3.072990 0.173899 1354.746220 32.756270 5849.696610 0.00000494 up 9.620e-05 1375/2 -3.072842 0.177280 1381.090940 33.099671 5218.165340 0.00000243 up 1.270e-04 1375/3 -3.070651 0.176369 1373.990185 32.796860 6728.905713 0.00000459 up 1.100e-04 1375/4 -3.070010 0.174131 1356.559925 32.547445 5817.905716 0.00000794 up 9.450e-05 1375/5 -3.069782 0.176892 1378.066375 34.056500 4645.459464 0.00000072 up 1.770e-04 1375/6 -3.070248 0.175252 1365.289065 33.133779 5198.387895 0.00000283 up 1.210e-04 1375/7 -3.069948 0.175903 1370.359685 32.706036 6796.645690 0.00000876 up 1.290e-04 1375/8 -3.068121 0.174524 1359.621840 33.581489 5141.975807 0.00000331 up 1.070e-04 1500/1 -3.048998 0.189183 1473.821195 34.237284 6226.360820 0.00000408 up 1.130e-04 1500/2 -3.050525 0.191262 1490.014290 34.828005 3888.446225 0.00000191 up 1.350e-04 1500/3 -3.044542 0.187669 1462.025940 34.628520 5897.238820 0.00000454 up 7.890e-05 1500/4 -3.044295 0.191668 1493.180965 34.489565 5433.274605 0.00000441 up 1.450e-04 2000/1 -2.964939 0.252245 1965.097185 38.000238 5124.418649 0.00000410 up 2.100e-04 500/1 -3.313786 0.063451 494.313079 25.150014 -1174.346544 0.00000019 up 1.070e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out Collected 50 folders Wrote phase_pred.csv Label counts: solid = 22 liquid = 28 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 7 | 1 | 8 1187 | 3 | 1 | 4 1250 | 7 | 9 | 16 1312 | 0 | 4 | 4 1375 | 0 | 8 | 8 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.77 K Uncertainty = 19.91 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/cost_table.out Collected 121 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 50 Total log files (incl. subruns) = 121 Total wall time = 16:35:18 Total seconds = 59718 Total GPU hours = 16.59 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1224.771673519576 STD_LMP = 19.914172752205605 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.14396121 PBE_energy_eV_per_atom = -3.14670930 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.12420979 PBE_energy_eV_per_atom = -3.12762300 DH_LMP_raw_PBE = 0.01975142 eV/atom DH_LMP_PBE = 0.01975142 eV/atom DH_PBE = 0.01908631 eV/atom Cp_solid_PBE = 2.24438205e-04 eV/atom/K Cp_liquid_PBE = 2.53237862e-04 eV/atom/K Cp_avg_PBE = 2.38838034e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.01908631 eV/atom MT_PBE = 1183.52863592 K