======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -4.6342776858999999 6.9514165286999994 -11.585694214500000 0.0000000000000000 -13.902833057600001 -4.6342776857999999 -13.902833057500001 -2.3171388428999999 6.9514165286999994 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.284 14.655 15.716 90.000 98.251 101.841 In UNIT-cell, number of atoms: 16 12 total: 28 Inverse Matrix is: -3.3716149655300252E-002 -6.7432299309727450E-003 -6.0689069379482263E-002 2.0229689793063749E-002 -6.0689069379336748E-002 -6.7432299311182544E-003 -6.0689069380064298E-002 -3.3716149655154751E-002 2.0229689793645776E-002 In SUPER-cell, number of atoms: 128 96 total: 224 POSCAR_STRCT atoms = 224 Accepted radius = 14 with 224 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/1c20358f-85fd-4e68-abb0-ea5a9f5df147/Hf16C12/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [128, 96] solid atom IDs: 1:224 liquid atom IDs: 225:448 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 ... Pressure trial 1: scale=1.0 Pressure = 3569.932865 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=1.0 Pressure = 21792.3063 Pressure trial 2: scale=1.01 Pressure = -25473.2647 Pressure trial 3: scale=1.0050000000000001 Pressure = -1551.109435 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.0050000000000001 Pressure = 31931.3081 Pressure trial 2: scale=1.0150000000000001 Pressure = -9815.206712 Pressure trial 3: scale=1.0100000000000002 Pressure = 11427.223728 Pressure trial 4: scale=1.0125000000000002 Pressure = 2163.585957 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.0125000000000002 Pressure = 42815.5674 Pressure trial 2: scale=1.0225000000000002 Pressure = 2969.97414 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 500, 500, 1 Adaptive temp step = 100 500 Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6623.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.8844230768727 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Pressure trial 1: scale=1.0225000000000002 Pressure = 38921.4861 Pressure trial 2: scale=1.0325000000000002 Pressure = 6546.20442 Pressure trial 3: scale=1.0425000000000002 Pressure = -21869.38901 Pressure trial 4: scale=1.0375000000000003 Pressure = -3792.34754 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9742.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9738.1321595329646 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Pressure trial 1: scale=1.0375000000000003 Pressure = 16715.93203 Pressure trial 2: scale=1.0475000000000003 Pressure = -5224.78285 Pressure trial 3: scale=1.0425000000000004 Pressure = 3956.987635 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12761.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12774.130924078880 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Pressure trial 1: scale=1.0425000000000004 Pressure = 30528.67387 Pressure trial 2: scale=1.0525000000000004 Pressure = -2791.06584 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17747.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17788.131816091602 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Pressure trial 1: scale=1.0525000000000004 Pressure = -7878.89055 Pressure trial 2: scale=1.0475000000000005 Pressure = 12297.52032 Pressure trial 3: scale=1.0500000000000005 Pressure = -4305.37218 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17738.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17712.929904568697 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Pressure trial 1: scale=1.0425000000000004 Pressure = 4321.376596 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 3600 1200 ... Pressure trial 1: scale=1.0425000000000004 Pressure = 1162.003632 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 3600 1300 ... Pressure trial 1: scale=1.0425000000000004 Pressure = 9219.31252 Pressure trial 2: scale=1.0525000000000004 Pressure = -16227.17369 Pressure trial 3: scale=1.0475000000000005 Pressure = -4810.76128 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Pressure trial 1: scale=1.0500000000000005 Pressure = -983.566227 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 4000 1200 ... Pressure trial 1: scale=1.0500000000000005 Pressure = -346.65894 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4000 1300 ... Pressure trial 1: scale=1.0500000000000005 Pressure = -2137.448985 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 3} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 3600 | 4 | 0 | 4 4000 | 2 | 2 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3986.81 K Uncertainty = 13350.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3986.8054136592004 13371.699166371729 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 2 2 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Pressure trial 1: scale=1.0525000000000004 Pressure = -201.8997 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4400 1200 ... Pressure trial 1: scale=1.0525000000000004 Pressure = 2679.609702 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4400 1300 ... Pressure trial 1: scale=1.0525000000000004 Pressure = 2138.1597 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 6} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 2 | 2 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4007.17 K Uncertainty = 143.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4008.0975955182598 144.00676416837911 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 2 2 4 4400 0 4 4 current fit 1 4008.0975955182598 144.00676416837911 possibilities: current fit 0 4008.0975955182598 144.00676416837911 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason 1000/1 -10.344921 0.130426 1011.273998 14.656033 -2312.741962 0.00000008 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 1500/1 -10.240944 0.193909 1503.504800 14.859833 20.095779 0.00000034 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 2000/1 -10.211754 0.257209 1994.303790 14.752430 24001.042800 -0.00001276 down 2.03944630e-08 P1 (1) solid solid solid 2.32153690e-08 1.75735571e-08 Both original halves agree 2800/1 -10.086510 0.359742 2789.312775 15.065862 21482.088850 -0.00002348 down 1.24720208e-07 P1 (1) solid solid solid 2.68125651e-07 0.00000000e+00 Both original halves agree 3600/1 -9.876542 0.470905 3651.226060 15.977229 -20560.829145 -0.00004231 down 6.57415790e-08 P1 (1) solid solid solid 8.21770456e-08 8.19938291e-09 Both original halves agree 3600/2 -9.825162 0.464080 3598.314000 16.146556 -26023.146200 -0.00004461 down 4.59413864e-07 P1 (1) solid solid solid 1.54399258e-07 7.64428471e-07 Both original halves agree 3600/3 -9.946436 0.461551 3578.698830 15.426992 19180.873900 -0.00002494 down 3.61669950e-08 P1 (1) solid solid solid 1.71193515e-08 5.52146385e-08 Both original halves agree 3600/4 -9.943152 0.463595 3594.548425 15.496773 11508.468320 -0.00002481 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 4000/1 -9.304348 0.511390 3965.137245 17.093271 725.937965 0.00000183 up 2.99943917e-05 P1 (1) liquid liquid liquid 1.04013568e-05 4.95874266e-05 Both original halves agree 4000/2 -9.849955 0.516795 4007.041970 15.779129 7312.005888 -0.00001626 down 1.02050972e-07 P1 (1) solid solid solid 9.12907026e-08 1.12811242e-07 Both original halves agree 4000/3 -9.342796 0.517140 4009.721015 16.843772 7022.930405 0.00000335 up 2.76230892e-05 P1 (1) liquid liquid liquid 1.33868514e-05 4.18593270e-05 Both original halves agree 4000/4 -9.832148 0.510608 3959.071690 15.842490 2531.080227 -0.00001522 down 0.00000000e+00 P1 (1) solid solid solid 2.38286839e-08 0.00000000e+00 Both original halves agree 4400/1 -9.099374 0.557691 4324.140850 17.464040 12535.917026 0.00003690 up 8.35118821e-05 P1 (1) liquid liquid liquid 7.42655396e-05 9.27582247e-05 Both original halves agree 4400/2 -9.121750 0.561440 4353.207210 17.367164 17257.566990 0.00003763 up 8.49954378e-05 P1 (1) liquid liquid liquid 5.66152525e-05 1.13375623e-04 Both original halves agree 4400/3 -9.117398 0.557948 4326.128485 17.463696 13330.872575 0.00003677 up 7.23201773e-05 P1 (1) liquid liquid liquid 5.32950117e-05 9.13453429e-05 Both original halves agree 4400/4 -9.016189 0.569489 4415.613230 18.321932 -4026.335323 0.00001823 up 1.16792291e-04 P1 (1) liquid liquid liquid 1.41245036e-04 9.23395454e-05 Both original halves agree 500/1 -10.409588 0.064529 500.338210 14.481762 -146.945214 -0.00000013 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 6} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 2 | 2 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4006.92 K Uncertainty = 145.29 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/1c20358f-85fd-4e68-abb0-ea5a9f5df147/Hf16C12/Dir_lammps/cost_table.out Collected 50 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 50 Total wall time = 3:34:05 Total seconds = 12845 Total GPU hours = 3.57 ==================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/1c20358f-85fd-4e68-abb0-ea5a9f5df147/Hf16C12/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [128, 96] solid atom IDs: 1:224 liquid atom IDs: 225:448 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4007.9134375156186 144.31346337782952 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 2 2 4 4400 0 4 4 current fit 1 4007.9134375156186 144.31346337782952 possibilities: current fit 0 4007.9134375156186 144.31346337782952 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 4200, 4200, 4 Adaptive temp step = 100 4200 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/1, step_param=1000 Pressure trial 1: scale=1.0500000000000005 Pressure = 7366.21308 Pressure trial 2: scale=1.0600000000000005 Pressure = -13475.7324 Pressure trial 3: scale=1.0550000000000006 Pressure = -9339.88268 Pressure trial 4: scale=1.0500000000000007 Pressure = -12.566386 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/2, step_param=1100 Pressure trial 1: scale=1.0500000000000007 Pressure = -44.434731 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/3, step_param=1200 Pressure trial 1: scale=1.0500000000000007 Pressure = 7244.63127 Pressure trial 2: scale=1.0600000000000007 Pressure = -20169.960973 Pressure trial 3: scale=1.0550000000000008 Pressure = -8763.674021 Pressure trial 4: scale=1.050000000000001 Pressure = 6389.559763 Pressure trial 5: scale=1.0525000000000009 Pressure = -5283.159454 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4200/4, step_param=1300 Pressure trial 1: scale=1.0525000000000009 Pressure = -6845.120628 Pressure trial 2: scale=1.047500000000001 Pressure = 10155.24993 Pressure trial 3: scale=1.050000000000001 Pressure = 1736.754002 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Initial scan stopped at 4200 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 21 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 10} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3972.7000637980623 79.533170759810361 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 2 2 4 4200 0 4 4 4400 0 4 4 current fit 1 3972.7000637980623 79.533170759810361 possibilities: current fit 0 3972.7000637980623 79.533170759810361 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4100.0000000000000 K next job: 8 MD duplicate(s) at 4000.0000000000000 K 4100, 4100, 4 Adaptive temp step = 100 4100 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4100/1, step_param=1000 Pressure trial 1: scale=1.0500000000000005 Pressure = -248.57056 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4100 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4100/2, step_param=1100 Pressure trial 1: scale=1.0500000000000005 Pressure = -6403.87251 Pressure trial 2: scale=1.0450000000000006 Pressure = 15619.65889 Pressure trial 3: scale=1.0475000000000005 Pressure = 3313.90159 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4100 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4100/3, step_param=1200 Pressure trial 1: scale=1.0475000000000005 Pressure = 9824.9045 Pressure trial 2: scale=1.0575000000000006 Pressure = -17716.55818 Pressure trial 3: scale=1.0525000000000007 Pressure = -9029.96291 Pressure trial 4: scale=1.0475000000000008 Pressure = 7673.94753 Pressure trial 5: scale=1.0500000000000007 Pressure = 2653.02005 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4100 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4100/4, step_param=1300 Pressure trial 1: scale=1.0500000000000007 Pressure = 2013.89852 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4100 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 8 Adaptive temp step = 100 4000 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/5, step_param=1400 Pressure trial 1: scale=1.0500000000000005 Pressure = 4549.71074 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/6, step_param=1500 Pressure trial 1: scale=1.0500000000000005 Pressure = 3084.05536 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/7, step_param=1600 Pressure trial 1: scale=1.0500000000000005 Pressure = -807.030785 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/8, step_param=1700 Pressure trial 1: scale=1.0500000000000005 Pressure = -3465.692824 Production: at most 8 blocks of 10000 steps, including the first === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/1c20358f-85fd-4e68-abb0-ea5a9f5df147/Hf16C12/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [128, 96] solid atom IDs: 1:224 liquid atom IDs: 225:448 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 29 trajectories Wrote phase_pred.csv: {'solid': 13, 'liquid': 15, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 3990.7966060097756 44.035550615024725 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 4 3 7 4100 0 4 4 4200 0 4 4 4400 0 4 4 current fit 1 3990.7966060097756 44.035550615024725 possibilities: current fit 0 3990.7966060097756 44.035550615024725 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -10.344921 0.130426 1011.273998 14.656033 -2312.741962 0.00000008 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.240944 0.193909 1503.504800 14.859833 20.095779 0.00000034 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.211754 0.257209 1994.303790 14.752430 24001.042800 -0.00001276 down 2.03944630e-08 P1 (1) solid solid solid 2.32153690e-08 1.75735571e-08 Both original halves agree 11100 RESOLVED 2800/1 -10.086510 0.359742 2789.312775 15.065862 21482.088850 -0.00002348 down 1.24720208e-07 P1 (1) solid solid solid 2.68125651e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.876542 0.470905 3651.226060 15.977229 -20560.829145 -0.00004231 down 6.57415790e-08 P1 (1) solid solid solid 8.21770456e-08 8.19938291e-09 Both original halves agree 11100 RESOLVED 3600/2 -9.825162 0.464080 3598.314000 16.146556 -26023.146200 -0.00004461 down 4.59413864e-07 P1 (1) solid solid solid 1.54399258e-07 7.64428471e-07 Both original halves agree 11200 RESOLVED 3600/3 -9.946436 0.461551 3578.698830 15.426992 19180.873900 -0.00002494 down 3.61669950e-08 P1 (1) solid solid solid 1.71193515e-08 5.52146385e-08 Both original halves agree 21300 RESOLVED 3600/4 -9.943152 0.463595 3594.548425 15.496773 11508.468320 -0.00002481 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -9.304348 0.511390 3965.137245 17.093271 725.937965 0.00000183 up 2.99943917e-05 P1 (1) liquid liquid liquid 1.04013568e-05 4.95874266e-05 Both original halves agree 61100 RESOLVED 4000/2 -9.849955 0.516795 4007.041970 15.779129 7312.005888 -0.00001626 down 1.02050972e-07 P1 (1) solid solid solid 9.12907026e-08 1.12811242e-07 Both original halves agree 31200 RESOLVED 4000/3 -9.342796 0.517140 4009.721015 16.843772 7022.930405 0.00000335 up 2.76230892e-05 P1 (1) liquid liquid liquid 1.33868514e-05 4.18593270e-05 Both original halves agree 31300 RESOLVED 4000/4 -9.832148 0.510608 3959.071690 15.842490 2531.080227 -0.00001522 down 0.00000000e+00 P1 (1) solid solid solid 2.38286839e-08 0.00000000e+00 Both original halves agree 41400 RESOLVED 4000/5 -9.842259 0.521248 4041.568285 15.822399 4650.839427 -0.00001756 down 0.00000000e+00 P1 (1) solid solid solid 6.04119419e-08 0.00000000e+00 Both original halves agree 31500 RESOLVED 4000/6 -9.128496 0.511445 3965.564430 17.693340 -5174.216230 0.00001467 up 6.22325186e-05 P1 (1) liquid liquid liquid 6.07821945e-05 6.36828427e-05 Both original halves agree 31600 RESOLVED 4000/7 -9.851647 0.512719 3975.437315 15.681749 11925.258270 -0.00001755 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31700 RESOLVED 4000/8 -9.481447 0.509398 3949.692720 16.527910 7729.060455 -0.00000325 down unresolved unresolved unresolved Trajectory runner has not completed successfully CHECK analysis/run 4100/1 -9.080309 0.530468 4113.061430 18.007835 -4437.685786 0.00001350 up 7.87383952e-05 P1 (1) liquid liquid liquid 7.37246944e-05 8.37520960e-05 Both original halves agree 41100 RESOLVED 4100/2 -9.096804 0.525514 4074.649830 17.922260 -5073.244218 0.00001669 up 7.49405885e-05 P1 (1) liquid liquid liquid 7.22295622e-05 7.76516148e-05 Both original halves agree 31200 RESOLVED 4100/3 -9.086226 0.524864 4069.609195 17.866159 -3372.492129 0.00000991 up 7.58474628e-05 P1 (1) liquid liquid liquid 7.26875149e-05 7.90074108e-05 Both original halves agree 51300 RESOLVED 4100/4 -9.124037 0.519297 4026.447515 17.519373 5115.293719 0.00002442 up 7.21281635e-05 P1 (1) liquid liquid liquid 6.03812173e-05 8.38751096e-05 Both original halves agree 21400 RESOLVED 4200/1 -9.084058 0.542213 4204.129125 17.768969 4399.432967 0.00002476 up 7.65628675e-05 P1 (1) liquid liquid liquid 6.89024674e-05 8.42232677e-05 Both original halves agree 21100 RESOLVED 4200/2 -9.067732 0.544237 4219.818465 17.987444 -3884.232111 0.00002389 up 7.10649073e-05 P1 (1) liquid liquid liquid 8.45240502e-05 5.76057643e-05 Both original halves agree 21200 RESOLVED 4200/3 -9.121885 0.546248 4235.410950 17.549943 9113.504535 0.00001784 up 8.03666167e-05 P1 (1) liquid liquid liquid 8.12644019e-05 7.94688314e-05 Both original halves agree 21300 RESOLVED 4200/4 -9.090238 0.540456 4190.500415 17.758435 3001.460355 0.00001778 up 7.01677850e-05 P1 (1) liquid liquid liquid 8.11845437e-05 5.91510263e-05 Both original halves agree 21400 RESOLVED 4400/1 -9.099374 0.557691 4324.140850 17.464040 12535.917026 0.00003690 up 8.35118821e-05 P1 (1) liquid liquid liquid 7.42655396e-05 9.27582247e-05 Both original halves agree 11100 RESOLVED 4400/2 -9.121750 0.561440 4353.207210 17.367164 17257.566990 0.00003763 up 8.49954378e-05 P1 (1) liquid liquid liquid 5.66152525e-05 1.13375623e-04 Both original halves agree 11200 RESOLVED 4400/3 -9.117398 0.557948 4326.128485 17.463696 13330.872575 0.00003677 up 7.23201773e-05 P1 (1) liquid liquid liquid 5.32950117e-05 9.13453429e-05 Both original halves agree 11300 RESOLVED 4400/4 -9.016189 0.569489 4415.613230 18.321932 -4026.335323 0.00001823 up 1.16792291e-04 P1 (1) liquid liquid liquid 1.41245036e-04 9.23395454e-05 Both original halves agree 21400 RESOLVED 500/1 -10.409588 0.064529 500.338210 14.481762 -146.945214 -0.00000013 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 29 trajectories Wrote phase_pred.csv: {'solid': 13, 'liquid': 15, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/1c20358f-85fd-4e68-abb0-ea5a9f5df147/Hf16C12/Dir_lammps/cost_table.out Collected 88 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 29 Total log files (incl. subruns) = 88 Total wall time = 9:09:21 Total seconds = 32961 Total GPU hours = 9.16 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 3990.7966060097756 STD_LMP = 44.035550615024725 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.89279665 PBE_energy_eV_per_atom = -11.54544717 N_solid_PBE = 6 SEM_lammps_solid_PBE = 2.22055326e-02 eV/atom SEM_PBE_solid = 1.86818600e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.14583404 PBE_energy_eV_per_atom = -10.85818654 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 5.42549907e-02 eV/atom SEM_PBE_liquid = 4.65804836e-02 eV/atom DH_LMP_raw_PBE = 0.74696261 eV/atom DH_LMP_PBE = 0.74696261 eV/atom DH_PBE = 0.68726062 eV/atom STD_DH_LMP_PBE = 5.86232863e-02 eV/atom STD_DH_PBE = 5.01871831e-02 eV/atom COV_DH_PBE_LMP = 2.93508962e-03 (eV/atom)^2 Cp_solid_PBE = 2.38094448e-04 eV/atom/K Cp_liquid_PBE = 6.13455218e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.68726062 eV/atom MT_PBE = 3671.82683724 K STD_PBE = 49.12504671 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 3990.7966060097756 STD_LMP = 44.035550615024725 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.89279665 R2SCAN_energy_eV_per_atom = -32.05591226 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 2.22055326e-02 eV/atom SEM_R2SCAN_solid = 2.04959217e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.14583404 R2SCAN_energy_eV_per_atom = -31.30317448 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 5.42549907e-02 eV/atom SEM_R2SCAN_liquid = 5.21235820e-02 eV/atom DH_LMP_raw_R2SCAN = 0.74696261 eV/atom DH_LMP_R2SCAN = 0.74696261 eV/atom DH_R2SCAN = 0.75273778 eV/atom STD_DH_LMP_R2SCAN = 5.86232863e-02 eV/atom STD_DH_R2SCAN = 5.60084869e-02 eV/atom COV_DH_R2SCAN_LMP = 3.27640591e-03 (eV/atom)^2 Cp_solid_R2SCAN = 2.38094448e-04 eV/atom/K Cp_liquid_R2SCAN = 6.13455218e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 533.33 K DH_raw_R2SCAN = 0.75273778 eV/atom MT_R2SCAN = 4021.65161395 K STD_R2SCAN = 51.38461442 K === DFT corrections end ===