======================================================================================================= 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 = 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/b4e52116-36b9-490f-a9a4-2e715298274b/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 = 22157.848800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14890.473000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 8753.287550 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 2654.811300 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 = 14876.457090 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 9858.106920 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 5031.331400 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 1836.817630 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 = 13083.048710 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 12005.587670 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 8249.162490 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 6899.211090 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 4672.062270 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 = 12749.994400 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 11689.206600 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 8655.653570 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 7677.033490 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 5677.178880 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/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 = 7594.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7608.8030213521770 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 = 6108.580150 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 3445.789050 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7600.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7611.0784356884042 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 309.653432 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7391.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7366.1318528575021 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3308.074270 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 = 2500.522196 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 = 2387.855106 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3105.404600 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 = 3349.674300 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 = 3471.671780 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1187.14 K Uncertainty = 33.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1186.9620785085601 33.808541929926598 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1186.9620785085601 33.808541929926598 possibilities: current fit 0 1186.9620785085601 33.808541929926598 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 -3.223805 0.127191 993.542031 27.776892 -793.777564 0.00000193 up 4.570e-07 1125/1 -3.191253 0.144101 1125.634894 28.831408 1038.946681 0.00000243 up 5.590e-07 1125/2 -3.187866 0.144906 1131.927345 28.870350 473.572687 0.00000241 up 1.470e-06 1125/3 -3.191815 0.141922 1108.615615 28.743609 399.127761 0.00000343 up 1.000e-06 1125/4 -3.186013 0.144070 1125.398735 28.876893 1082.287468 0.00000279 up 4.940e-07 1250/1 -3.113341 0.157953 1233.844740 30.239014 8670.540175 0.00001487 up 7.810e-05 1250/2 -3.149646 0.156144 1219.710680 29.896093 4110.306194 0.00000570 up 7.150e-06 1250/3 -3.127255 0.155427 1214.113355 30.012583 5821.287620 0.00001121 up 3.010e-05 1250/4 -3.120211 0.158014 1234.319845 29.899321 8228.008570 0.00001404 up 4.110e-05 1500/1 -3.054331 0.190528 1488.298550 33.978037 4007.104030 0.00000346 up 1.210e-04 2000/1 -2.982975 0.257257 2009.550450 37.694264 4906.586635 0.00000085 up 2.630e-04 500/1 -3.314715 0.063336 494.745144 25.089112 -804.931109 0.00000020 up 2.950e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1187.26 K Uncertainty = 33.81 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/cost_table.out Collected 39 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 39 Total wall time = 2:30:36 Total seconds = 9036 Total GPU hours = 2.51 ==================================== /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/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/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1187.12 K Uncertainty = 33.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1187.2295788469787 33.771090869605935 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1187.2295788469787 33.771090869605935 possibilities: current fit 0 1187.2295788469787 33.771090869605935 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 1187.5000000000000 K next job: 8 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 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 = 2610.994640 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 = 3904.164180 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 = 2199.274715 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 = 3301.771050 Converged! Now running full trajectory... Completed! ============================== 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 = 1350.990093 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 = 782.337910 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 = 1902.289970 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 = 1487.232138 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 8 | 0 | 8 1187 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1178.26 K Uncertainty = 12.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1178.2428622676616 12.663706859563582 500 1 0 1 1000 1 0 1 1125 8 0 8 1187 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1178.2428622676616 12.663706859563582 possibilities: current fit 0 1178.2428622676616 12.663706859563582 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 -3.223805 0.127191 993.542031 27.776892 -793.777564 0.00000193 up 4.570e-07 1125/1 -3.191253 0.144101 1125.634894 28.831408 1038.946681 0.00000243 up 5.590e-07 1125/2 -3.187866 0.144906 1131.927345 28.870350 473.572687 0.00000241 up 1.470e-06 1125/3 -3.191815 0.141922 1108.615615 28.743609 399.127761 0.00000343 up 1.000e-06 1125/4 -3.186013 0.144070 1125.398735 28.876893 1082.287468 0.00000279 up 4.940e-07 1125/5 -3.191951 0.143565 1121.453036 28.617296 479.868786 0.00000247 up 2.030e-07 1125/6 -3.188518 0.144485 1128.639315 28.805847 1260.138070 0.00000374 up 4.460e-08 1125/7 -3.179832 0.142244 1111.133309 28.815702 2384.464029 0.00000501 up 2.420e-07 1125/8 -3.198333 0.145376 1135.593775 28.647770 -166.921012 0.00000218 up 6.480e-07 1187/1 -3.161162 0.151211 1181.176520 29.474975 3809.641250 0.00000727 up 5.140e-06 1187/2 -3.147093 0.146807 1146.771560 29.258898 7368.532159 0.00001063 up 3.020e-05 1187/3 -3.158614 0.149839 1170.461810 29.130769 4704.044304 0.00000766 up 9.780e-06 1187/4 -3.173085 0.151252 1181.498495 29.490363 103.681905 0.00000226 up 1.510e-06 1250/1 -3.113341 0.157953 1233.844740 30.239014 8670.540175 0.00001487 up 7.810e-05 1250/2 -3.149646 0.156144 1219.710680 29.896093 4110.306194 0.00000570 up 7.150e-06 1250/3 -3.127255 0.155427 1214.113355 30.012583 5821.287620 0.00001121 up 3.010e-05 1250/4 -3.120211 0.158014 1234.319845 29.899321 8228.008570 0.00001404 up 4.110e-05 1500/1 -3.054331 0.190528 1488.298550 33.978037 4007.104030 0.00000346 up 1.210e-04 2000/1 -2.982975 0.257257 2009.550450 37.694264 4906.586635 0.00000085 up 2.630e-04 500/1 -3.314715 0.063336 494.745144 25.089112 -804.931109 0.00000020 up 2.950e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 8 | 0 | 8 1187 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1178.23 K Uncertainty = 12.71 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b4e52116-36b9-490f-a9a4-2e715298274b/NaCl/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 55 Total wall time = 3:57:31 Total seconds = 14251 Total GPU hours = 3.96 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1178.2268635037854 STD_LMP = 12.713147066228435 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.18525902 PBE_energy_eV_per_atom = -3.18756140 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.14135340 PBE_energy_eV_per_atom = -3.14490103 DH_LMP_raw_PBE = 0.04390562 eV/atom DH_LMP_PBE = 0.03319193 eV/atom DH_PBE = 0.03194667 eV/atom Cp_solid_PBE = 2.00128614e-04 eV/atom/K Cp_liquid_PBE = 1.88674722e-04 eV/atom/K Cp_avg_PBE = 1.94401668e-04 eV/atom/K DeltaT_PBE = 55.11 K DH_raw_PBE = 0.04266036 eV/atom MT_PBE = 1134.02352473 K