======================================================================================================= 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 = 11 *** Generate a supercell from the current unitcell *** The supercell is: -1.5838089718799999 1.5838089718799999 11.086662803159999 11.086662803159999 1.5838089718799999 1.5838089718799999 -1.5838089718799999 11.086662803159999 -1.5838089718799999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.311 11.311 11.311 91.124 88.877 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -1.3876687383538307E-002 8.6729296147114429E-002 -1.0407515537653731E-002 1.0407515537653731E-002 1.3876687383538307E-002 8.6729296147114429E-002 8.6729296147114429E-002 1.0407515537653731E-002 -1.3876687383538307E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/65512ff1-b785-4a21-b637-1dc29ef82928/Mo/Dir_lammps ['Mo'] elements: ['Mo'] counts: [91] solid atom IDs: 1:91 liquid atom IDs: 92:182 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -11346.9031 Pressure trial 2: scale=0.995 Pressure = 18160.34093 Pressure trial 3: scale=0.9974999999999999 Pressure = 3200.056067 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=0.9974999999999999 Pressure = 19894.64077 Pressure trial 2: scale=1.0074999999999998 Pressure = -43312.7586 Pressure trial 3: scale=1.0025 Pressure = -12329.44549 Pressure trial 4: scale=0.9974999999999999 Pressure = 19894.63934 Pressure trial 5: scale=0.9999999999999999 Pressure = 3604.096704 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=0.9999999999999999 Pressure = 28148.7374 Pressure trial 2: scale=1.0099999999999998 Pressure = -33158.2507 Pressure trial 3: scale=1.005 Pressure = -3594.19446 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.005 Pressure = 56528.2403 Pressure trial 2: scale=1.015 Pressure = -2458.047157 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.3007915515718 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.015 Pressure = 53573.3119 Pressure trial 2: scale=1.025 Pressure = 2302.29979 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.1279151558174 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.025 Pressure = 38156.8455 Pressure trial 2: scale=1.035 Pressure = 478.92334 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2891.4451080000003 14284.530196777881 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.025 Pressure = 22115.42327 Pressure trial 2: scale=1.035 Pressure = -16729.408213 Pressure trial 3: scale=1.03 Pressure = 4295.47966 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2889.2136659999996 14352.966005682152 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.025 Pressure = -3786.000336 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.025 Pressure = -3461.765236 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.025 Pressure = 1923.1916 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.03 Pressure = -782.23332 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.03 Pressure = 11294.08968 Pressure trial 2: scale=1.04 Pressure = -38081.3142 Pressure trial 3: scale=1.0350000000000001 Pressure = -10486.989683 Pressure trial 4: scale=1.0300000000000002 Pressure = 2811.84033 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 3200/3 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 3, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3187.9680759481753 10131.225090122611 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0.5 2.5 3 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0300000000000002 Pressure = 7993.47307 Pressure trial 2: scale=1.0400000000000003 Pressure = -36323.471 Pressure trial 3: scale=1.0350000000000004 Pressure = -9287.745849 Pressure trial 4: scale=1.0300000000000005 Pressure = 14337.78986 Pressure trial 5: scale=1.0325000000000004 Pressure = 307.733343 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 3200/4 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 3, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3186.2592651790419 10642.943443123560 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 3600 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 3600.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.035 Pressure = -12436.04357 Pressure trial 2: scale=1.03 Pressure = 23984.8516 Pressure trial 3: scale=1.0325 Pressure = 10697.12675 Pressure trial 4: scale=1.035 Pressure = 1025.3176 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.035 Pressure = 10151.68956 Pressure trial 2: scale=1.045 Pressure = -26681.74077 Pressure trial 3: scale=1.04 Pressure = -13112.027612 Pressure trial 4: scale=1.0350000000000001 Pressure = 1131.075237 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0350000000000001 Pressure = 6985.31725 Pressure trial 2: scale=1.0450000000000002 Pressure = -23524.7564 Pressure trial 3: scale=1.0400000000000003 Pressure = -20045.236824 Pressure trial 4: scale=1.0350000000000004 Pressure = 6285.997011 Pressure trial 5: scale=1.0375000000000003 Pressure = -1743.92094 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3600, 3600, 4 Adaptive temp step = 100 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 6, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories === running MPFit === Melting temperature and std error: 3115.8466306718074 115.83586830770615 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 3600 0 4 4 current fit 1 3115.8466306718074 115.83586830770615 possibilities: current fit 0 3115.8466306718074 115.83586830770615 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 -10.722883 0.127261 989.969943 16.178126 -1274.284288 0.00000036 up 8.41114661e-09 P-1 (2) solid solid solid 0.00000000e+00 2.91601743e-08 Both original halves agree 11100 RESOLVED 1500/1 -10.646702 0.190510 1481.991730 16.374882 -4294.687154 0.00000166 up 0.00000000e+00 R-3m (166) solid solid solid 0.00000000e+00 1.36971236e-09 Both original halves agree 11100 RESOLVED 2000/1 -10.562480 0.251156 1953.758435 16.523444 3864.255394 -0.00000060 down 6.49558095e-08 P1 (1) solid solid solid 3.79659053e-08 9.19457137e-08 Both original halves agree 11100 RESOLVED 2800/1 -10.391423 0.358971 2792.460375 16.872434 16971.495700 -0.00001378 down 0.00000000e+00 P1 (1) solid solid solid 7.10636603e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/2 -10.325419 0.367932 2862.173685 17.344092 -23465.681050 -0.00003477 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2800/3 -10.397127 0.359289 2794.938645 16.840123 19213.134000 -0.00001372 down 5.26812624e-10 P1 (1) solid solid solid 8.45569171e-08 0.00000000e+00 Both original halves agree 11300 RESOLVED 2800/4 -10.387199 0.366161 2848.398085 16.984112 4052.635059 -0.00002564 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 3200/1 -9.945535 0.404264 3144.805325 18.286629 -4083.816082 0.00001906 up 7.56551836e-05 P1 (1) liquid liquid liquid 7.85185830e-05 7.27917842e-05 Both original halves agree 11100 RESOLVED 3200/2 -9.913073 0.408905 3180.903870 18.566686 -20315.240820 0.00001424 up 7.28047929e-05 P1 (1) liquid liquid liquid 7.35854931e-05 7.20240927e-05 Both original halves agree 11200 RESOLVED 3200/3 -9.944823 0.407843 3172.640705 18.238227 1593.701809 -0.00000007 down 6.24885726e-05 P1 (1) unresolved liquid unresolved 7.49900263e-05 4.99871188e-05 Motion lies between the solid and liquid cutoffs 81300 CONTINUE +10000 3200/4 -9.942918 0.411470 3200.860360 18.299281 -3390.667303 -0.00000003 down 7.21729794e-05 P1 (1) unresolved liquid unresolved 7.70552864e-05 6.72906723e-05 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000 3600/1 -9.845617 0.465620 3622.096960 18.873146 -20634.151450 0.00001282 up 8.75063524e-05 P1 (1) liquid liquid liquid 1.05655707e-04 6.93569973e-05 Both original halves agree 11100 RESOLVED 3600/2 -9.832431 0.464277 3611.649995 18.875416 -17163.198440 0.00001340 up 1.07950730e-04 P1 (1) liquid liquid liquid 9.89192792e-05 1.16982181e-04 Both original halves agree 11200 RESOLVED 3600/3 -9.834382 0.461881 3593.006840 18.875632 -18607.117745 0.00001393 up 9.09992873e-05 P1 (1) liquid liquid liquid 7.84187855e-05 1.03579789e-04 Both original halves agree 11300 RESOLVED 3600/4 -9.844738 0.462516 3597.947480 18.804213 -15029.613050 0.00000972 up 1.26915348e-04 P1 (1) liquid liquid liquid 1.49976287e-04 1.03854409e-04 Both original halves agree 11400 RESOLVED 500/1 -10.788356 0.063432 493.440694 16.029242 1632.582140 0.00000006 up 0.00000000e+00 Im-3m (229) solid solid solid 6.38989123e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 6, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/65512ff1-b785-4a21-b637-1dc29ef82928/Mo/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 62 Total wall time = 2:48:43 Total seconds = 10123 Total GPU hours = 2.81 ==================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/65512ff1-b785-4a21-b637-1dc29ef82928/Mo/Dir_lammps ['Mo'] elements: ['Mo'] counts: [91] solid atom IDs: 1:91 liquid atom IDs: 92:182 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': 8, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3008.4669804171781 113.06373926731520 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 2 2 3600 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0325000000000004 Pressure = -10103.89913 Pressure trial 2: scale=1.0275000000000005 Pressure = 15986.76346 Pressure trial 3: scale=1.0300000000000005 Pressure = 3708.522877 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0300000000000005 Pressure = 5757.98682 Pressure trial 2: scale=1.0400000000000005 Pressure = -29793.23191 Pressure trial 3: scale=1.0350000000000006 Pressure = -5009.677405 Pressure trial 4: scale=1.0300000000000007 Pressure = 8624.37632 Pressure trial 5: scale=1.0325000000000006 Pressure = -35.444067 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2996.4751601690455 105.42925455847923 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 4 4 current fit 1 2996.4751601690455 105.42925455847923 possibilities: current fit 0 2996.4751601690455 105.42925455847923 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 3000, 3000, 4 Adaptive temp step = 100 3000 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/1, step_param=1000 Pressure trial 1: scale=1.0325000000000006 Pressure = -7803.232651 Pressure trial 2: scale=1.0275000000000007 Pressure = 12504.62993 Pressure trial 3: scale=1.0300000000000007 Pressure = 5669.25792 Pressure trial 4: scale=1.0325000000000006 Pressure = -7592.305712 Pressure trial 5: scale=1.0312500000000007 Pressure = -1347.75928 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/2, step_param=1100 Pressure trial 1: scale=1.0312500000000007 Pressure = -16080.66145 Pressure trial 2: scale=1.0262500000000008 Pressure = 1955.183617 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/3, step_param=1200 Pressure trial 1: scale=1.0262500000000008 Pressure = 17951.55913 Pressure trial 2: scale=1.0362500000000008 Pressure = -24448.93772 Pressure trial 3: scale=1.0312500000000009 Pressure = -9238.46911 Pressure trial 4: scale=1.026250000000001 Pressure = 16265.303 Pressure trial 5: scale=1.028750000000001 Pressure = -208.81223 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/4, step_param=1300 Pressure trial 1: scale=1.028750000000001 Pressure = -2643.39595 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2800, 2800, 8 Adaptive temp step = 100 2800 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/5, step_param=1400 Pressure trial 1: scale=1.025 Pressure = 10071.30599 Pressure trial 2: scale=1.035 Pressure = -39670.1904 Pressure trial 3: scale=1.03 Pressure = -20317.78997 Pressure trial 4: scale=1.0250000000000001 Pressure = -821.19229 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/6, step_param=1500 Pressure trial 1: scale=1.0250000000000001 Pressure = -4992.513737 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/7, step_param=1600 Pressure trial 1: scale=1.0250000000000001 Pressure = 1760.864683 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/8, step_param=1700 Pressure trial 1: scale=1.0250000000000001 Pressure = 4242.338426 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 24 trajectories Wrote phase_pred.csv: {'solid': 15, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3040.0406550266721 48.196051468353495 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3000 3 1 4 3200 0 4 4 3600 0 4 4 current fit 1 3040.0406550266721 48.196051468353495 possibilities: current fit 0 3040.0406550266721 48.196051468353495 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 -10.722883 0.127261 989.969943 16.178126 -1274.284288 0.00000036 up 8.41114661e-09 P-1 (2) solid solid solid 0.00000000e+00 2.91601743e-08 Both original halves agree 11100 RESOLVED 1500/1 -10.646702 0.190510 1481.991730 16.374882 -4294.687154 0.00000166 up 0.00000000e+00 R-3m (166) solid solid solid 0.00000000e+00 1.36971236e-09 Both original halves agree 11100 RESOLVED 2000/1 -10.562480 0.251156 1953.758435 16.523444 3864.255394 -0.00000060 down 6.49558095e-08 P1 (1) solid solid solid 3.79659053e-08 9.19457137e-08 Both original halves agree 11100 RESOLVED 2800/1 -10.391423 0.358971 2792.460375 16.872434 16971.495700 -0.00001378 down 0.00000000e+00 P1 (1) solid solid solid 7.10636603e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/2 -10.325419 0.367932 2862.173685 17.344092 -23465.681050 -0.00003477 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2800/3 -10.397127 0.359289 2794.938645 16.840123 19213.134000 -0.00001372 down 5.26812624e-10 P1 (1) solid solid solid 8.45569171e-08 0.00000000e+00 Both original halves agree 11300 RESOLVED 2800/4 -10.387199 0.366161 2848.398085 16.984112 4052.635059 -0.00002564 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 2800/5 -10.395927 0.361492 2812.075415 16.865890 15775.477715 -0.00001571 down 1.49864351e-08 P1 (1) solid solid solid 2.07740210e-08 9.19884917e-09 Both original halves agree 11500 RESOLVED 2800/6 -10.362028 0.364998 2839.348625 17.118648 -4864.641244 -0.00003168 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11600 RESOLVED 2800/7 -10.403924 0.363407 2826.975305 16.815546 20961.064670 -0.00002369 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 3.31105376e-08 Both original halves agree 11700 RESOLVED 2800/8 -10.399740 0.357567 2781.541415 16.791482 25741.726585 -0.00001742 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11800 RESOLVED 3000/1 -10.323871 0.385412 2998.152080 17.078467 14091.251865 -0.00002447 down 3.88448367e-08 P1 (1) solid solid solid 2.57014821e-08 5.19881914e-08 Both original halves agree 11100 RESOLVED 3000/2 -9.951587 0.383285 2981.605840 18.402240 -21508.052100 0.00001497 up 5.92211313e-05 P1 (1) liquid liquid liquid 5.94163250e-05 5.90259377e-05 Both original halves agree 11200 RESOLVED 3000/3 -10.313715 0.383986 2987.058295 17.132503 8525.670725 -0.00002091 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.82372492e-07 Both original halves agree 11300 RESOLVED 3000/4 -10.327683 0.382186 2973.054795 17.017976 18611.942015 -0.00001196 down 1.51660653e-07 P1 (1) solid solid solid 1.92040485e-07 1.11280822e-07 Both original halves agree 11400 RESOLVED 3200/1 -9.945535 0.404264 3144.805325 18.286629 -4083.816082 0.00001906 up 7.56551836e-05 P1 (1) liquid liquid liquid 7.85185830e-05 7.27917842e-05 Both original halves agree 11100 RESOLVED 3200/2 -9.913073 0.408905 3180.903870 18.566686 -20315.240820 0.00001424 up 7.28047929e-05 P1 (1) liquid liquid liquid 7.35854931e-05 7.20240927e-05 Both original halves agree 11200 RESOLVED 3200/3 -9.917068 0.407434 3169.457850 18.546909 -20039.473325 0.00001150 up 6.25117832e-05 P1 (1) liquid liquid liquid 4.90560971e-05 7.59674694e-05 Both original halves agree 11300 RESOLVED 3200/4 -9.932390 0.413105 3213.573900 18.487629 -18669.636615 0.00000840 up 6.39986565e-05 P1 (1) liquid liquid liquid 8.03619661e-05 4.76353468e-05 Both original halves agree 11400 RESOLVED 3600/1 -9.845617 0.465620 3622.096960 18.873146 -20634.151450 0.00001282 up 8.75063524e-05 P1 (1) liquid liquid liquid 1.05655707e-04 6.93569973e-05 Both original halves agree 11100 RESOLVED 3600/2 -9.832431 0.464277 3611.649995 18.875416 -17163.198440 0.00001340 up 1.07950730e-04 P1 (1) liquid liquid liquid 9.89192792e-05 1.16982181e-04 Both original halves agree 11200 RESOLVED 3600/3 -9.834382 0.461881 3593.006840 18.875632 -18607.117745 0.00001393 up 9.09992873e-05 P1 (1) liquid liquid liquid 7.84187855e-05 1.03579789e-04 Both original halves agree 11300 RESOLVED 3600/4 -9.844738 0.462516 3597.947480 18.804213 -15029.613050 0.00000972 up 1.26915348e-04 P1 (1) liquid liquid liquid 1.49976287e-04 1.03854409e-04 Both original halves agree 11400 RESOLVED 500/1 -10.788356 0.063432 493.440694 16.029242 1632.582140 0.00000006 up 0.00000000e+00 Im-3m (229) solid solid solid 6.38989123e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 24 trajectories Wrote phase_pred.csv: {'solid': 15, 'liquid': 9} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/65512ff1-b785-4a21-b637-1dc29ef82928/Mo/Dir_lammps/cost_table.out Collected 89 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 89 Total wall time = 2:58:37 Total seconds = 10717 Total GPU hours = 2.98 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 16 MT_LMP = 3040.040655026672 STD_LMP = 48.196051468353495 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.38097168 PBE_energy_eV_per_atom = -10.52798512 N_solid_PBE = 11 SEM_lammps_solid_PBE = 1.16765305e-02 eV/atom SEM_PBE_solid = 9.68752367e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.92432176 PBE_energy_eV_per_atom = -10.11642289 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 1.02209854e-02 eV/atom SEM_PBE_liquid = 9.17578562e-03 eV/atom DH_LMP_raw_PBE = 0.45664992 eV/atom DH_LMP_PBE = 0.45664992 eV/atom DH_PBE = 0.41156223 eV/atom STD_DH_LMP_PBE = 1.55180510e-02 eV/atom STD_DH_PBE = 1.33432813e-02 eV/atom COV_DH_PBE_LMP = 1.95587653e-04 (eV/atom)^2 Cp_solid_PBE = 3.61504579e-04 eV/atom/K Cp_liquid_PBE = 6.74567308e-05 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 305.45 K DH_raw_PBE = 0.41156223 eV/atom MT_PBE = 2739.87986811 K STD_PBE = 53.11996089 K === R2SCAN correction === N rows with R2SCAN energy = 16 MT_LMP = 3040.040655026672 STD_LMP = 48.196051468353495 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.38097168 R2SCAN_energy_eV_per_atom = -25.63349356 N_solid_R2SCAN = 11 SEM_lammps_solid_R2SCAN = 1.16765305e-02 eV/atom SEM_R2SCAN_solid = 1.07398390e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.92432176 R2SCAN_energy_eV_per_atom = -25.18754868 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 1.02209854e-02 eV/atom SEM_R2SCAN_liquid = 9.26280492e-03 eV/atom DH_LMP_raw_R2SCAN = 0.45664992 eV/atom DH_LMP_R2SCAN = 0.45664992 eV/atom DH_R2SCAN = 0.44594489 eV/atom STD_DH_LMP_R2SCAN = 1.55180510e-02 eV/atom STD_DH_R2SCAN = 1.41825138e-02 eV/atom COV_DH_R2SCAN_LMP = 2.09551994e-04 (eV/atom)^2 Cp_solid_R2SCAN = 3.61504579e-04 eV/atom/K Cp_liquid_R2SCAN = 6.74567308e-05 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 305.45 K DH_raw_R2SCAN = 0.44594489 eV/atom MT_R2SCAN = 2968.77438645 K STD_R2SCAN = 56.29226771 K === DFT corrections end ===