======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 7 *** Generate a supercell from the current unitcell *** The supercell is: -3.4220150000000000 0.0000000000000000 5.9271020000000005 2.2813420000000000 6.4526120000000002 1.9999999985031991E-006 -5.7033589999999998 3.2263060000000001 -1.9757019999999992 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 6.844 6.844 6.844 80.406 80.406 99.594 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.1746540407121252E-002 6.2619736655795274E-002 -0.12523947331159055 1.4759580578717348E-002 0.13283657725447132 4.4278846324208358E-002 0.14461413225699929 3.6153533064249822E-002 -7.2307066128499645E-002 In SUPER-cell, number of atoms: 7 7 total: 14 POSCAR_STRCT atoms = 14 Too few atoms: 14 < 50. Increasing radius from 7 to 8 Generating solid with radius = 8 *** 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 POSCAR_STRCT atoms = 24 Too few atoms: 24 < 50. Increasing radius from 8 to 9 Generating solid with radius = 9 *** Generate a supercell from the current unitcell *** The supercell is: -3.4220129999999997 -9.6789179999999995 1.9756980000000022 2.2813439999999998 -3.2263060000000001 -7.9028039999999997 9.1253740000000008 -3.2263060000000001 3.9514039999999984 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.454 8.836 10.454 90.000 85.904 85.152 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.9848936772758199E-002 3.3207471962260690E-002 8.6339338356013887E-002 -8.4532376851759614E-002 -3.2873668803241288E-002 -2.3481201474630925E-002 2.3006793768158985E-002 -0.10353057195671539 3.4510190652238468E-002 In SUPER-cell, number of atoms: 22 22 total: 44 POSCAR_STRCT atoms = 44 Too few atoms: 44 < 50. Increasing radius from 9 to 10 Generating solid with radius = 10 *** Generate a supercell from the current unitcell *** The supercell is: 1.1406710000000000 3.2263060000000001 9.8785059999999980 -10.266045000000000 0.0000000000000000 1.9756980000000022 2.0000000002795559E-006 -9.6789179999999995 3.9514000000000014 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.454 10.454 10.454 85.904 85.904 85.904 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 1.6859137113518236E-002 -9.5535258219709859E-002 5.6197123711727451E-003 3.5763677785733618E-002 3.9737218482205332E-003 -9.1396107682472458E-002 8.7602791655682244E-002 9.7336435172980292E-003 2.9200930551894086E-002 In SUPER-cell, number of atoms: 26 26 total: 52 POSCAR_STRCT atoms = 52 Accepted radius = 10 with 52 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [26, 26] 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 = 22157.849000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14890.474700 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 8753.287940 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 2654.810540 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 = 14876.451690 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 9858.066300 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 5031.354760 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 1836.841630 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 13095.151100 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 11972.867020 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 8199.384740 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 6962.842380 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 4536.852970 Converged! 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 = 12760.346710 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 12001.041500 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 8944.823970 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 7018.598780 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 6153.193010 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/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 = 7620.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7588.2169572691910 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 6109.728800 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 3446.533740 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/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 = 7347.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7336.0994961413353 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 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5671.986360 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2414.266610 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/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 = 7327.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7354.1833104834168 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 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3103.220810 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 = 3350.908150 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 = 3464.367440 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 5251.097510 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 3082.987338 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 = 4003.530950 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 = 3094.477230 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/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 = 1141.70 K Uncertainty = 226.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1139.9517079271736 228.24731010840100 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 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 309.295360 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/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 = 1216.85 K Uncertainty = 99.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1216.2060535062137 100.52101147471254 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 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3307.890380 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 = 2500.783937 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 = 2387.778422 Converged! Now running full trajectory... Completed! ============================== 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, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.44 K Uncertainty = 35.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1249.4258036624030 35.136799101226757 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1249.4258036624030 35.136799101226757 possibilities: current fit 0 1249.4258036624030 35.136799101226757 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 -3.219921 0.126227 986.018212 27.827120 382.783554 0.00000290 up 4.060e-07 1125/1 -3.192319 0.142557 1113.580090 28.676745 1130.797233 0.00000373 up 1.860e-07 1125/2 -3.188510 0.143329 1119.603125 28.735307 1450.743886 0.00000378 up 6.300e-07 1125/3 -3.191516 0.141461 1105.018443 28.733049 769.957024 0.00000293 up 8.230e-07 1125/4 -3.187432 0.140884 1100.509515 28.762487 839.304640 0.00000395 up 4.900e-07 1250/1 -3.162674 0.157843 1232.983460 29.536985 1546.611790 0.00000542 up 1.370e-06 1250/2 -3.145756 0.159694 1247.439520 29.911372 4278.273678 0.00000907 up 1.570e-06 1250/3 -3.148626 0.157048 1226.773190 29.612332 5218.238645 0.00000783 up 1.370e-05 1250/4 -3.154054 0.157852 1233.054260 29.552107 4055.565237 0.00000658 up 3.140e-06 1375/1 -3.083737 0.175703 1372.497880 32.379745 5508.658240 0.00000575 up 7.860e-05 1375/2 -3.078276 0.174386 1362.206070 32.522758 6723.077335 0.00000488 up 7.800e-05 1375/3 -3.073426 0.172340 1346.224305 33.376773 5007.651044 0.00000362 up 1.010e-04 1375/4 -3.074302 0.171733 1341.484610 32.945047 6295.051585 0.00000573 up 1.550e-04 1500/1 -3.054367 0.192780 1505.894330 33.925193 6079.746965 0.00000448 up 1.750e-04 2000/1 -2.977470 0.254570 1988.562340 37.867133 5574.015050 0.00000319 up 2.020e-04 500/1 -3.315829 0.064410 503.135379 25.095482 -912.842552 -0.00000012 down 1.430e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.41 K Uncertainty = 34.87 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 49 Total wall time = 3:13:42 Total seconds = 11622 Total GPU hours = 3.23 ==================================== /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [26, 26] 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/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.79 K Uncertainty = 34.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1249.5812547761909 34.839722713750497 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1249.5812547761909 34.839722713750497 possibilities: current fit 0 1249.5812547761909 34.839722713750497 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 1312.5000000000000 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 1312, 1312, 4 Adaptive temp step = 100 1312 Start running job (temp, id) 1312 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3832.976150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1312 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5516.819260 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 3594.085800 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 = 4023.188060 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 = 3387.746250 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4809.077400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1500 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4216.539180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1600 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4883.993090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1700 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4374.079040 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 6 | 8 1312 | 0 | 4 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1222.78 K Uncertainty = 26.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1222.6231384252944 26.831117990365296 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 6 8 1312 0 4 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1222.6231384252944 26.831117990365296 possibilities: current fit 0 1222.6231384252944 26.831117990365296 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 -3.219921 0.126227 986.018212 27.827120 382.783554 0.00000290 up 4.060e-07 1125/1 -3.192319 0.142557 1113.580090 28.676745 1130.797233 0.00000373 up 1.860e-07 1125/2 -3.188510 0.143329 1119.603125 28.735307 1450.743886 0.00000378 up 6.300e-07 1125/3 -3.191516 0.141461 1105.018443 28.733049 769.957024 0.00000293 up 8.230e-07 1125/4 -3.187432 0.140884 1100.509515 28.762487 839.304640 0.00000395 up 4.900e-07 1250/1 -3.162674 0.157843 1232.983460 29.536985 1546.611790 0.00000542 up 1.370e-06 1250/2 -3.145756 0.159694 1247.439520 29.911372 4278.273678 0.00000907 up 1.570e-06 1250/3 -3.148626 0.157048 1226.773190 29.612332 5218.238645 0.00000783 up 1.370e-05 1250/4 -3.154054 0.157852 1233.054260 29.552107 4055.565237 0.00000658 up 3.140e-06 1250/5 -3.136495 0.153467 1198.799870 29.632486 6820.711230 0.00000982 up 1.160e-05 1250/6 -3.106541 0.158175 1235.578720 30.280634 8138.073070 0.00001575 up 6.800e-05 1250/7 -3.146418 0.157447 1229.886550 29.712971 4531.011586 0.00000803 up 6.020e-06 1250/8 -3.130219 0.158166 1235.506095 30.084760 5383.167230 0.00000927 up 2.320e-05 1312/1 -3.142757 0.167076 1305.108105 29.874678 5125.494508 0.00000746 up 3.600e-06 1312/2 -3.095774 0.167769 1310.521065 31.505237 6693.015425 0.00001086 up 8.290e-05 1312/3 -3.096091 0.166439 1300.128350 31.568567 6144.778060 0.00000999 up 9.580e-05 1312/4 -3.105326 0.165424 1292.200915 31.051987 7731.894545 0.00001105 up 4.820e-05 1375/1 -3.083737 0.175703 1372.497880 32.379745 5508.658240 0.00000575 up 7.860e-05 1375/2 -3.078276 0.174386 1362.206070 32.522758 6723.077335 0.00000488 up 7.800e-05 1375/3 -3.073426 0.172340 1346.224305 33.376773 5007.651044 0.00000362 up 1.010e-04 1375/4 -3.074302 0.171733 1341.484610 32.945047 6295.051585 0.00000573 up 1.550e-04 1500/1 -3.054367 0.192780 1505.894330 33.925193 6079.746965 0.00000448 up 1.750e-04 2000/1 -2.977470 0.254570 1988.562340 37.867133 5574.015050 0.00000319 up 2.020e-04 500/1 -3.315829 0.064410 503.135379 25.095482 -912.842552 -0.00000012 down 1.430e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 6 | 8 1312 | 0 | 4 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1222.66 K Uncertainty = 26.93 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 66 Total wall time = 4:40:23 Total seconds = 16823 Total GPU hours = 4.67 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1222.6567984246176 STD_LMP = 26.930260006396786 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.16543455 PBE_energy_eV_per_atom = -3.16815833 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.11515907 PBE_energy_eV_per_atom = -3.11902312 DH_LMP_raw_PBE = 0.05027548 eV/atom DH_LMP_PBE = 0.02835722 eV/atom DH_PBE = 0.02721694 eV/atom Cp_solid_PBE = 2.39024882e-04 eV/atom/K Cp_liquid_PBE = 1.66368428e-04 eV/atom/K Cp_avg_PBE = 2.02696655e-04 eV/atom/K DeltaT_PBE = 108.13 K DH_raw_PBE = 0.04913520 eV/atom MT_PBE = 1173.49219971 K