======================================================================================================= 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: -1.2450068999999999 -1.6298155800000003 14.059595999999999 10.669753979999996 -11.408709060000000 1.7049999999999997E-004 10.420752600000000 9.7788934800000007 2.8120897000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.208 15.621 14.565 90.095 87.057 88.628 In UNIT-cell, number of atoms: 4 3 1 total: 8 Inverse Matrix is: -9.9414100240528200E-003 4.4021373374213059E-002 4.9701367265906439E-002 -9.2964598801510701E-003 -4.6482299400755371E-002 4.6482299400755357E-002 6.9167802600644424E-002 -1.4901325869679503E-003 9.7894790819781311E-003 In SUPER-cell, number of atoms: 132 99 33 total: 264 POSCAR_STRCT atoms = 264 Accepted radius = 14 with 264 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/eb09d881-c845-48ad-b44a-f1c4f340a2cd/Hf4C3N/Dir_lammps ['Hf', 'C', 'N'] elements: ['Hf', 'C', 'N'] counts: [132, 99, 33] solid atom IDs: 1:264 liquid atom IDs: 265:528 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 = -5392.36661 Pressure trial 2: scale=0.995 Pressure = 24048.1449 Pressure trial 3: scale=0.9974999999999999 Pressure = 9150.84321 Pressure trial 4: scale=0.9999999999999999 Pressure = -5392.37634 Pressure trial 5: scale=0.9987499999999999 Pressure = 1830.807162 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=0.9987499999999999 Pressure = 23695.4653 Pressure trial 2: scale=1.0087499999999998 Pressure = -35704.3698 Pressure trial 3: scale=1.00375 Pressure = -6915.78543 Pressure trial 4: scale=0.9987499999999999 Pressure = 23695.6566 Pressure trial 5: scale=1.00125 Pressure = 8250.42176 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.00125 Pressure = 36482.0411 Pressure trial 2: scale=1.01125 Pressure = -20035.3774 Pressure trial 3: scale=1.00625 Pressure = 5011.62002 Pressure trial 4: scale=1.00875 Pressure = -7303.60436 Pressure trial 5: scale=1.0075 Pressure = -2715.110752 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.0075 Pressure = 91692.0467 Pressure trial 2: scale=1.0175 Pressure = 48259.2435 Pressure trial 3: scale=1.0275 Pressure = -15112.36589 Pressure trial 4: scale=1.0225000000000002 Pressure = 4501.590017 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 = 6608.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.3844680651946 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 = 95395.5553 Pressure trial 2: scale=1.0325000000000002 Pressure = 49586.36849 Pressure trial 3: scale=1.0425000000000002 Pressure = 4903.3936 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 = 9743.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9747.3501089774545 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=1.0425000000000002 Pressure = 48226.7514 Pressure trial 2: scale=1.0525000000000002 Pressure = 5569.759206 Pressure trial 3: scale=1.0625000000000002 Pressure = -15418.845828 Pressure trial 4: scale=1.0575000000000003 Pressure = -2958.2113 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 = 12787.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12744.991073642532 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=1.0575000000000003 Pressure = 31936.49921 Pressure trial 2: scale=1.0675000000000003 Pressure = -5693.477214 Pressure trial 3: scale=1.0625000000000004 Pressure = 8066.43705 Pressure trial 4: scale=1.0650000000000004 Pressure = 11413.14272 Pressure trial 5: scale=1.0675000000000003 Pressure = 401.332534 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 = 17758.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17758.724179078134 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=1.0675000000000003 Pressure = -10248.86816 Pressure trial 2: scale=1.0625000000000004 Pressure = -8884.81265 Pressure trial 3: scale=1.0575000000000006 Pressure = 3811.088187 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 7, '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 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16668.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16688.267498985115 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 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Pressure trial 1: scale=1.0575000000000006 Pressure = 3008.039955 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 4000 1200 ... Pressure trial 1: scale=1.0575000000000006 Pressure = 4627.95279 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 4000 1300 ... Pressure trial 1: scale=1.0575000000000006 Pressure = 6965.47653 Pressure trial 2: scale=1.0675000000000006 Pressure = -13647.1311 Pressure trial 3: scale=1.0625000000000007 Pressure = -6482.0612 Pressure trial 4: scale=1.0575000000000008 Pressure = 6231.62655 Pressure trial 5: scale=1.0600000000000007 Pressure = 5865.19128 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Pressure trial 1: scale=1.0675000000000003 Pressure = 1198.142 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4400 1200 ... Pressure trial 1: scale=1.0675000000000003 Pressure = -5966.265163 Pressure trial 2: scale=1.0625000000000004 Pressure = 9039.5753 Pressure trial 3: scale=1.0650000000000004 Pressure = -3835.990187 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4400 1300 ... Pressure trial 1: scale=1.0650000000000004 Pressure = 7980.7166 Pressure trial 2: scale=1.0750000000000004 Pressure = -20710.983447 Pressure trial 3: scale=1.0700000000000005 Pressure = -3593.516589 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.93 K Uncertainty = 106.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.1494363922384 106.61858427321542 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 4 0 4 4400 0 4 4 current fit 1 4199.1494363922384 106.61858427321542 possibilities: current fit 0 4199.1494363922384 106.61858427321542 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 -10.549622 0.129342 1002.534586 12.649797 1387.217015 -0.00000011 down 7.99308797e-09 P1 (1) solid solid solid 7.10222298e-09 5.70256690e-09 Both original halves agree 11100 RESOLVED 1500/1 -10.480761 0.193449 1499.426305 12.826057 -2412.311074 0.00000011 up 0.00000000e+00 P1 (1) solid solid solid 8.18878833e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.349238 0.257661 1997.131470 12.972015 14785.177440 -0.00001036 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.179935 0.366001 2836.876135 13.428655 5853.974776 -0.00003309 down 0.00000000e+00 P1 (1) solid solid solid 9.16061684e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.989267 0.469329 3637.774465 14.155643 -27849.779850 -0.00004620 down 0.00000000e+00 P1 (1) solid solid solid 7.39912745e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 4000/1 -10.027978 0.521204 4039.860935 13.866824 -41.269225 -0.00001384 down 5.08761930e-07 P1 (1) solid solid solid 1.01662775e-07 9.15861086e-07 Both original halves agree 41100 RESOLVED 4000/2 -10.020420 0.517771 4013.251860 13.863178 4326.653870 -0.00001884 down 0.00000000e+00 P1 (1) solid solid solid 9.66070626e-08 0.00000000e+00 Both original halves agree 31200 RESOLVED 4000/3 -10.060931 0.520641 4035.500520 13.686349 14001.405785 -0.00003136 down 4.11341642e-08 P1 (1) solid solid solid 0.00000000e+00 6.89535701e-08 Both original halves agree 21300 RESOLVED 4000/4 -10.047471 0.521574 4042.725070 13.775980 8821.372235 -0.00000959 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 61400 RESOLVED 4400/1 -9.223019 0.554622 4298.887860 15.915276 24569.805250 0.00003811 up 4.82415964e-05 P1 (1) liquid liquid liquid 3.55793226e-05 6.09038702e-05 Both original halves agree 11100 RESOLVED 4400/2 -9.278658 0.553370 4289.181435 15.741248 22062.153415 0.00003195 up 4.86223664e-05 P1 (1) liquid liquid liquid 1.87146115e-05 7.85301214e-05 Both original halves agree 11200 RESOLVED 4400/3 -9.081321 0.561578 4352.800350 16.896847 7001.939200 0.00002754 up 8.98767906e-05 P1 (1) liquid liquid liquid 8.68807241e-05 9.28728571e-05 Both original halves agree 21300 RESOLVED 4400/4 -9.069620 0.565885 4386.180605 17.255646 2849.518541 0.00002250 up 8.51617725e-05 P1 (1) liquid liquid liquid 7.60783157e-05 9.42452293e-05 Both original halves agree 21400 RESOLVED 500/1 -10.613464 0.064025 496.259607 12.515561 461.177660 0.00000016 up 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 14 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.00 K Uncertainty = 106.85 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/eb09d881-c845-48ad-b44a-f1c4f340a2cd/Hf4C3N/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 62 Total wall time = 4:14:40 Total seconds = 15280 Total GPU hours = 4.24 ==================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/eb09d881-c845-48ad-b44a-f1c4f340a2cd/Hf4C3N/Dir_lammps ['Hf', 'C', 'N'] elements: ['Hf', 'C', 'N'] counts: [132, 99, 33] solid atom IDs: 1:264 liquid atom IDs: 265:528 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 14 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4199.1584941238216 106.78438542811668 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 4 0 4 4400 0 4 4 current fit 1 4199.1584941238216 106.78438542811668 possibilities: current fit 0 4199.1584941238216 106.78438542811668 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=1.0600000000000007 Pressure = 9202.30739 Pressure trial 2: scale=1.0700000000000007 Pressure = -13588.79321 Pressure trial 3: scale=1.0650000000000008 Pressure = 1617.11109 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=1.0650000000000008 Pressure = -5248.029315 Pressure trial 2: scale=1.060000000000001 Pressure = 7521.80656 Pressure trial 3: scale=1.0625000000000009 Pressure = -330.68101 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=1.0625000000000009 Pressure = 3220.432994 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=1.0625000000000009 Pressure = 8122.9676 Pressure trial 2: scale=1.072500000000001 Pressure = -20485.717645 Pressure trial 3: scale=1.067500000000001 Pressure = -11908.91015 Pressure trial 4: scale=1.062500000000001 Pressure = 3201.36204 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 18 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 8} 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: 4099.0637733220565 50.829294344697637 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 4 0 4 4200 0 4 4 4400 0 4 4 current fit 1 4099.0637733220565 50.829294344697637 possibilities: current fit 0 4099.0637733220565 50.829294344697637 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 -10.549622 0.129342 1002.534586 12.649797 1387.217015 -0.00000011 down 7.99308797e-09 P1 (1) solid solid solid 7.10222298e-09 5.70256690e-09 Both original halves agree 11100 RESOLVED 1500/1 -10.480761 0.193449 1499.426305 12.826057 -2412.311074 0.00000011 up 0.00000000e+00 P1 (1) solid solid solid 8.18878833e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.349238 0.257661 1997.131470 12.972015 14785.177440 -0.00001036 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.179935 0.366001 2836.876135 13.428655 5853.974776 -0.00003309 down 0.00000000e+00 P1 (1) solid solid solid 9.16061684e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.989267 0.469329 3637.774465 14.155643 -27849.779850 -0.00004620 down 0.00000000e+00 P1 (1) solid solid solid 7.39912745e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 4000/1 -10.027978 0.521204 4039.860935 13.866824 -41.269225 -0.00001384 down 5.08761930e-07 P1 (1) solid solid solid 1.01662775e-07 9.15861086e-07 Both original halves agree 41100 RESOLVED 4000/2 -10.020420 0.517771 4013.251860 13.863178 4326.653870 -0.00001884 down 0.00000000e+00 P1 (1) solid solid solid 9.66070626e-08 0.00000000e+00 Both original halves agree 31200 RESOLVED 4000/3 -10.060931 0.520641 4035.500520 13.686349 14001.405785 -0.00003136 down 4.11341642e-08 P1 (1) solid solid solid 0.00000000e+00 6.89535701e-08 Both original halves agree 21300 RESOLVED 4000/4 -10.047471 0.521574 4042.725070 13.775980 8821.372235 -0.00000959 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 61400 RESOLVED 4200/1 -9.107033 0.539018 4177.936585 17.116045 -3647.070010 0.00002053 up 8.93070500e-05 P1 (1) liquid liquid liquid 9.83526938e-05 8.02614062e-05 Both original halves agree 31100 RESOLVED 4200/2 -9.175139 0.537687 4167.617245 16.258525 15059.751890 0.00002539 up 7.16443188e-05 P1 (1) liquid liquid liquid 6.14945969e-05 8.17940407e-05 Both original halves agree 21200 RESOLVED 4200/3 -9.114989 0.540915 4192.640050 17.088742 -4083.129912 0.00001860 up 9.60815227e-05 P1 (1) liquid liquid liquid 1.03918386e-04 8.82446595e-05 Both original halves agree 31300 RESOLVED 4200/4 -9.158337 0.538877 4176.841300 16.397394 14407.928077 0.00002391 up 7.86899345e-05 P1 (1) liquid liquid liquid 5.47819459e-05 1.02597923e-04 Both original halves agree 21400 RESOLVED 4400/1 -9.223019 0.554622 4298.887860 15.915276 24569.805250 0.00003811 up 4.82415964e-05 P1 (1) liquid liquid liquid 3.55793226e-05 6.09038702e-05 Both original halves agree 11100 RESOLVED 4400/2 -9.278658 0.553370 4289.181435 15.741248 22062.153415 0.00003195 up 4.86223664e-05 P1 (1) liquid liquid liquid 1.87146115e-05 7.85301214e-05 Both original halves agree 11200 RESOLVED 4400/3 -9.081321 0.561578 4352.800350 16.896847 7001.939200 0.00002754 up 8.98767906e-05 P1 (1) liquid liquid liquid 8.68807241e-05 9.28728571e-05 Both original halves agree 21300 RESOLVED 4400/4 -9.069620 0.565885 4386.180605 17.255646 2849.518541 0.00002250 up 8.51617725e-05 P1 (1) liquid liquid liquid 7.60783157e-05 9.42452293e-05 Both original halves agree 21400 RESOLVED 500/1 -10.613464 0.064025 496.259607 12.515561 461.177660 0.00000016 up 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 18 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/eb09d881-c845-48ad-b44a-f1c4f340a2cd/Hf4C3N/Dir_lammps/cost_table.out Collected 77 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 77 Total wall time = 5:34:35 Total seconds = 20075 Total GPU hours = 5.58 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 4099.0637733220565 STD_LMP = 50.82929434469764 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.04567235 PBE_energy_eV_per_atom = -11.47756044 N_solid_PBE = 4 SEM_lammps_solid_PBE = 5.50044548e-03 eV/atom SEM_PBE_solid = 4.69195618e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.13948385 PBE_energy_eV_per_atom = -10.62971707 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.78689624e-02 eV/atom SEM_PBE_liquid = 1.50243216e-02 eV/atom DH_LMP_raw_PBE = 0.90618849 eV/atom DH_LMP_PBE = 0.90618849 eV/atom DH_PBE = 0.84784337 eV/atom STD_DH_LMP_PBE = 1.86963825e-02 eV/atom STD_DH_PBE = 1.57399077e-02 eV/atom COV_DH_PBE_LMP = 2.92075769e-04 (eV/atom)^2 DH_raw_PBE = 0.84784337 eV/atom MT_PBE = 3835.14475267 K STD_PBE = 49.08013762 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 4099.0637733220565 STD_LMP = 50.82929434469764 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.04567235 R2SCAN_energy_eV_per_atom = -29.58795022 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 5.50044548e-03 eV/atom SEM_R2SCAN_solid = 5.63959374e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.13948385 R2SCAN_energy_eV_per_atom = -28.64987054 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.78689624e-02 eV/atom SEM_R2SCAN_liquid = 1.66476558e-02 eV/atom DH_LMP_raw_R2SCAN = 0.90618849 eV/atom DH_LMP_R2SCAN = 0.90618849 eV/atom DH_R2SCAN = 0.93807967 eV/atom STD_DH_LMP_R2SCAN = 1.86963825e-02 eV/atom STD_DH_R2SCAN = 1.75769583e-02 eV/atom COV_DH_R2SCAN_LMP = 3.23923748e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.93807967 eV/atom MT_R2SCAN = 4243.32071565 K STD_R2SCAN = 55.06801378 K === DFT corrections end ===