======================================================================================================= 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: 9.7162103362900005 9.7162103362910006 0.0000000000000000 4.8581051681460004 -4.8581051681459995 11.335578725672001 9.7162103362910006 -9.7162103362910006 -3.2387367787630001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.741 13.255 14.117 72.043 90.000 90.000 In UNIT-cell, number of atoms: 24 24 total: 48 Inverse Matrix is: 5.1460392755442577E-002 1.2865098188858989E-002 4.5027843661012423E-002 5.1460392755442577E-002 -1.2865098188857666E-002 -4.5027843661007788E-002 -2.9048970666587998E-018 7.7190589133165857E-002 -3.8595294566586898E-002 In SUPER-cell, number of atoms: 72 72 total: 144 POSCAR_STRCT atoms = 144 Accepted radius = 11 with 144 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps ['Mo', 'Ta'] elements: ['Mo', 'Ta'] counts: [72, 72] solid atom IDs: 1:144 liquid atom IDs: 145:288 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 = -8779.01309 Pressure trial 2: scale=0.995 Pressure = 16325.21424 Pressure trial 3: scale=0.9974999999999999 Pressure = 3639.717296 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 = 20673.3968 Pressure trial 2: scale=1.0074999999999998 Pressure = -33905.8797 Pressure trial 3: scale=1.0025 Pressure = -7231.06005 Pressure trial 4: scale=0.9974999999999999 Pressure = 20673.3949 Pressure trial 5: scale=0.9999999999999999 Pressure = 6538.77849 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 = 30963.8186 Pressure trial 2: scale=1.0099999999999998 Pressure = -22982.0599 Pressure trial 3: scale=1.005 Pressure = 4114.741614 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 = 66294.7878 Pressure trial 2: scale=1.015 Pressure = 13035.059554 Pressure trial 3: scale=1.025 Pressure = -32890.2132 Pressure trial 4: scale=1.02 Pressure = -9954.8916 Pressure trial 5: scale=1.0150000000000001 Pressure = 12954.407427 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 6607.9938387382563 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=1.0150000000000001 Pressure = 54519.7541 Pressure trial 2: scale=1.0250000000000001 Pressure = 7291.93799 Pressure trial 3: scale=1.0350000000000001 Pressure = -34041.2449 Pressure trial 4: scale=1.0300000000000002 Pressure = -12653.19314 Pressure trial 5: scale=1.0250000000000004 Pressure = 6129.43945 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 9710.9168357385188 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=1.0250000000000004 Pressure = 36945.07624 Pressure trial 2: scale=1.0350000000000004 Pressure = -1759.236068 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 14263.405290980327 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=1.0250000000000004 Pressure = 25422.5352 Pressure trial 2: scale=1.0350000000000004 Pressure = -15909.9513 Pressure trial 3: scale=1.0300000000000005 Pressure = 4688.00133 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 14374.897950743709 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=1.0250000000000004 Pressure = 18368.65752 Pressure trial 2: scale=1.0350000000000004 Pressure = -28380.05447 Pressure trial 3: scale=1.0300000000000005 Pressure = -6960.524256 Pressure trial 4: scale=1.0250000000000006 Pressure = 14536.15302 Pressure trial 5: scale=1.0275000000000005 Pressure = 3089.578294 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=1.0275000000000005 Pressure = -678.57616 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=1.0275000000000005 Pressure = -2735.972795 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=1.0300000000000005 Pressure = 5683.49604 Pressure trial 2: scale=1.0400000000000005 Pressure = -30120.26878 Pressure trial 3: scale=1.0350000000000006 Pressure = -14321.38274 Pressure trial 4: scale=1.0300000000000007 Pressure = 4554.82478 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=1.0300000000000007 Pressure = 5900.54345 Pressure trial 2: scale=1.0400000000000007 Pressure = -26640.89062 Pressure trial 3: scale=1.0350000000000008 Pressure = -9762.30866 Pressure trial 4: scale=1.030000000000001 Pressure = 5487.472052 Pressure trial 5: scale=1.0325000000000009 Pressure = -1224.29469 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=1.0325000000000009 Pressure = 1048.17776 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': 4, '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: 3135.6836835526337 292.77961954262531 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0.5 3.5 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=1.0350000000000004 Pressure = -5159.001054 Pressure trial 2: scale=1.0300000000000005 Pressure = 19124.53564 Pressure trial 3: scale=1.0325000000000004 Pressure = 6780.19707 Pressure trial 4: scale=1.0350000000000004 Pressure = -2169.590587 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: 3600/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4, '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: 3071.7774221345999 13415.251605044108 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0.5 3.5 4 3600 0.5 1.5 2 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0350000000000004 Pressure = 72.02013 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0350000000000004 Pressure = 1581.82059 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts 4000, 4000, 1 Adaptive temp step = 100 4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0350000000000004 Pressure = 2910.557463 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 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': 8, 'liquid': 7, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories === running MPFit === Melting temperature and std error: 3074.6156795536099 206.36789738881211 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0.5 3.5 4 3600 0.5 3.5 4 4000 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 4000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0350000000000004 Pressure = 11272.2523 Pressure trial 2: scale=1.0450000000000004 Pressure = -18412.43 Pressure trial 3: scale=1.0400000000000005 Pressure = -7989.17517 Pressure trial 4: scale=1.0350000000000006 Pressure = 11153.38617 Pressure trial 5: scale=1.0375000000000005 Pressure = 2289.76696 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0375000000000005 Pressure = 7940.554949 Pressure trial 2: scale=1.0475000000000005 Pressure = -22680.440857 Pressure trial 3: scale=1.0425000000000006 Pressure = -7727.638427 Pressure trial 4: scale=1.0375000000000008 Pressure = 5915.18297 Pressure trial 5: scale=1.0400000000000007 Pressure = -5185.74186 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0400000000000007 Pressure = -1564.77497 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 20 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 10, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories === running MPFit === Melting temperature and std error: 3064.6979614715378 158.51375940497871 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0.5 3.5 4 3600 0.5 3.5 4 4000 0 4 current fit 1 3064.6979614715378 158.51375940497871 possibilities: current fit 1 3064.7788198987687 159.56776868976561 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 3065.1873522045303 158.83837622739205 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3064.8101581581100 159.41880133875682 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3064.9303059929453 158.53694376447677 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3065.7449003188990 157.00722954725785 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3065.5680207799701 156.94523582800088 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3068.8787844623916 151.89833463955250 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3069.0519633706795 151.72389359398829 2800.0000000000000 8.0000000000000000 0.0000000000000000 8 1 3125.9572701986995 108.84048234895781 2800.0000000000000 4.0000000000000000 4.0000000000000000 8 1 2655.6063531448267 316.25927417621386 3200.0000000000000 1.0000000000000000 7.0000000000000000 8 1 3009.2124728308208 142.83212425235297 3200.0000000000000 4.0000000000000000 4.0000000000000000 8 1 3214.4433337824630 134.55212464106316 3600.0000000000000 1.0000000000000000 7.0000000000000000 8 1 3063.0411539444626 166.67501407057520 3600.0000000000000 0.50000000000000000 7.5000000000000000 8 1 3055.4815915493600 135.60342967088724 4000.0000000000000 0.0000000000000000 8.0000000000000000 8 1 3065.9146324787948 141.43179237305480 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 3065.2446639018067 158.06770521708671 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3066.0294678906280 157.15243688589598 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3069.6982682407238 148.87209314981547 2400.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3088.1687485510515 129.24828006979871 3000.0000000000000 2.0000000000000000 2.0000000000000000 4 1 3031.8348946778560 137.80442743313617 3400.0000000000000 1.0000000000000000 3.0000000000000000 4 1 3072.5530814836939 166.52095150240669 3800.0000000000000 0.0000000000000000 4.0000000000000000 4 1 3063.0685605725998 139.07707442917925 === Find next job to run === next job: 8 MD duplicate(s) at 2800.0000000000000 K 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=1.0275000000000005 Pressure = -3462.28139 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=1.0275000000000005 Pressure = -5932.62767 Pressure trial 2: scale=1.0225000000000006 Pressure = 10881.075705 Pressure trial 3: scale=1.0250000000000006 Pressure = 9308.229023 Pressure trial 4: scale=1.0275000000000005 Pressure = -2338.546373 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=1.0275000000000005 Pressure = 2958.34338 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=1.0275000000000005 Pressure = -4243.508965 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': 12, 'liquid': 10, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories === running MPFit === Melting temperature and std error: 3126.2433047099848 108.57107077071838 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3200 0.5 3.5 4 3600 0.5 3.5 4 4000 0 4 4 current fit 1 3126.2433047099848 108.57107077071838 possibilities: current fit 1 3125.9223920822410 108.40611582778254 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 -11.353823 0.128202 995.271612 17.319450 -2305.985530 0.00000025 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -11.285507 0.190571 1479.454660 17.495905 -2856.936290 0.00000116 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -11.216191 0.256295 1989.693420 17.552453 12121.243059 -0.00000368 down 0.00000000e+00 solid solid solid 5.65447611e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.951672 0.364697 2831.247620 18.472652 -12808.413995 -0.00002851 down 1.28869192e-07 P1 (1) solid solid solid 9.06311072e-09 2.48675273e-07 Both original halves agree 11100 RESOLVED 2800/2 -11.030010 0.364364 2828.661650 18.089843 5736.296455 -0.00003231 down 0.00000000e+00 P1 (1) solid solid solid 4.41011851e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 2800/3 -10.975096 0.364491 2829.650690 18.336835 -4724.641064 -0.00002798 down 8.51394378e-07 P1 (1) solid solid solid 0.00000000e+00 1.61363672e-06 Both original halves agree 11300 RESOLVED 2800/4 -11.004730 0.370730 2878.087385 18.142566 7520.635350 -0.00002220 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 2800/5 -11.019988 0.367154 2850.327215 18.182313 -1140.131889 -0.00003220 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11500 RESOLVED 2800/6 -10.936573 0.364491 2829.647215 18.546265 -17879.756775 -0.00002501 down 2.91539261e-07 P1 (1) solid solid solid 5.28659832e-07 5.44186902e-08 Both original halves agree 11600 RESOLVED 2800/7 -10.933048 0.365792 2839.746415 18.566307 -16814.053255 -0.00002925 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11700 RESOLVED 2800/8 -10.989755 0.362814 2816.632050 18.160958 10965.366821 -0.00002477 down 1.21998543e-06 P1 (1) solid solid solid 4.84258720e-08 1.63936316e-06 Both original halves agree 11800 RESOLVED 3200/1 -10.577034 0.415478 3225.479175 19.546100 -5560.348671 0.00001948 up 5.43982084e-05 P1 (1) liquid liquid liquid 4.33008371e-05 6.54955797e-05 Both original halves agree 11100 RESOLVED 3200/2 -10.577321 0.410264 3184.996005 19.491657 -2082.871792 0.00002017 up 3.91636362e-05 P1 (1) liquid liquid liquid 3.32584226e-05 4.50688498e-05 Both original halves agree 11200 RESOLVED 3200/3 -10.568480 0.413530 3210.352535 19.658293 -14350.252120 0.00000718 up 7.30342283e-05 P1 (1) liquid liquid liquid 7.65571935e-05 6.58379464e-05 Both original halves agree 11300 RESOLVED 3200/4 -10.573014 0.409334 3177.776715 19.437000 4616.703162 0.00000010 up 3.40393032e-05 P1 (1) unresolved unresolved unresolved 4.06595517e-05 2.74190546e-05 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000 3600/1 -10.483992 0.463292 3596.674040 20.032778 -17252.436195 0.00001029 up 7.39521005e-05 P1 (1) liquid liquid liquid 7.78400665e-05 6.89934574e-05 Both original halves agree 11100 RESOLVED 3600/2 -10.497068 0.463819 3600.765915 19.781154 -2334.157405 0.00000005 up 6.94386711e-05 P1 (1) unresolved liquid unresolved 7.75618957e-05 6.13154466e-05 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 3600/3 -10.514026 0.465216 3611.609390 19.659469 5154.605186 0.00000059 up 8.34239157e-05 P1 (1) liquid liquid liquid 6.83736924e-05 8.36457069e-05 Both original halves agree 21300 RESOLVED 3600/4 -10.492335 0.461890 3585.788975 19.958020 -12868.099130 0.00001012 up 8.95656719e-05 P1 (1) liquid liquid liquid 7.42179857e-05 9.60653194e-05 Both original halves agree 11400 RESOLVED 4000/1 -10.397372 0.517753 4019.467265 20.470524 -21572.416855 0.00001481 up 1.05304863e-04 P1 (1) liquid liquid liquid 1.11441625e-04 9.91681011e-05 Both original halves agree 11100 RESOLVED 4000/2 -10.402816 0.515829 4004.531975 20.355004 -15482.082570 0.00001537 up 9.49213617e-05 P1 (1) liquid liquid liquid 1.07945034e-04 7.87426864e-05 Both original halves agree 11200 RESOLVED 4000/3 -10.404641 0.508832 3950.208060 20.314686 -13579.182395 0.00001163 up 9.06142178e-05 P1 (1) liquid liquid liquid 9.47023304e-05 8.13339953e-05 Both original halves agree 11300 RESOLVED 4000/4 -10.457583 0.521472 4048.339050 19.875082 7875.676065 -0.00000079 down 8.45015537e-05 P1 (1) liquid liquid liquid 8.33301803e-05 8.56729272e-05 Both original halves agree 21400 RESOLVED 500/1 -11.412615 0.064181 498.255601 17.138187 1691.266151 0.00000010 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 24 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps/cost_table.out Collected 92 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 92 Total wall time = 3:51:11 Total seconds = 13871 Total GPU hours = 3.85 ==================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps ['Mo', 'Ta'] elements: ['Mo', 'Ta'] counts: [72, 72] solid atom IDs: 1:144 liquid atom IDs: 145:288 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 24 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories === running MPFit === Melting temperature and std error: 3126.2368125616731 109.09044317630320 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3200 0.5 3.5 4 3600 0.5 3.5 4 4000 0 4 4 current fit 1 3126.2368125616731 109.09044317630320 possibilities: current fit 1 3125.5891096079640 108.33281960295254 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 3125.9585637774362 108.96158151227883 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.4920841538747 109.46842792934183 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3125.6109468338764 108.96929287412854 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3125.7521328670746 108.48070809207009 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.1406268984788 108.44435221926751 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.4218291170782 108.42938831257182 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.0082598256045 108.91846168721904 2800.0000000000000 16.000000000000000 0.0000000000000000 16 1 3154.1285130307942 93.840725445224791 2800.0000000000000 9.0000000000000000 7.0000000000000000 16 1 2798.5036112000876 206.57505693335816 3200.0000000000000 1.0000000000000000 7.0000000000000000 8 1 3075.1107000490333 84.440166833936914 3200.0000000000000 4.0000000000000000 4.0000000000000000 8 1 3237.8503261504529 103.24560249029419 3600.0000000000000 1.0000000000000000 7.0000000000000000 8 1 3138.1416583758992 108.81651277562918 3600.0000000000000 0.50000000000000000 7.5000000000000000 8 1 3110.1139806361271 95.595698619573142 4000.0000000000000 0.0000000000000000 8.0000000000000000 8 1 3120.2847540169855 102.93289811835476 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 3126.0090376024395 108.91003143904653 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3125.3470082642734 108.40791320130583 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3126.8179683026647 108.95147943351571 2400.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3127.5930489704283 106.40985324482214 3000.0000000000000 2.0000000000000000 2.0000000000000000 4 1 3081.9553221601809 95.835587756915089 3400.0000000000000 1.0000000000000000 3.0000000000000000 4 1 3146.3468139671950 104.02197288793919 3800.0000000000000 0.0000000000000000 4.0000000000000000 4 1 3116.2504665410383 99.861234749088553 === Find next job to run === next job: 8 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 8 Adaptive temp step = 100 3200 K: 4/8 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/5, step_param=1400 Pressure trial 1: scale=1.0325000000000009 ERROR: trajectory scheduler failed; stopping Stopped: MD scheduler failed at 3200 K (exit 2). === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps ['Mo', 'Ta'] elements: ['Mo', 'Ta'] counts: [72, 72] solid atom IDs: 1:144 liquid atom IDs: 145:288 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 25 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 3} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories === running MPFit === Melting temperature and std error: 3126.1819890782344 108.75564005795395 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3200 0.5 3.5 4 3600 0.5 3.5 4 4000 0 4 4 current fit 1 3126.1819890782344 108.75564005795395 possibilities: current fit 1 3125.7698063864873 108.47270233797835 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.3453842412496 108.38881990479513 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.4429605016780 108.75825445418862 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.6853286459695 108.66042178481322 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.0931283045370 108.30581131102140 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3125.8404357849950 109.09071591672112 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.3404781144313 108.62561662942569 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3125.8647477328759 108.66660758911821 2800.0000000000000 16.000000000000000 0.0000000000000000 16 1 3153.3428640841576 93.316741367854377 2800.0000000000000 9.0000000000000000 7.0000000000000000 16 1 2797.0256538675571 209.18264071987090 3200.0000000000000 1.0000000000000000 7.0000000000000000 8 1 3075.4795234631783 84.263991773293569 3200.0000000000000 4.0000000000000000 4.0000000000000000 8 1 3237.7725094079888 103.03076881208862 3600.0000000000000 1.0000000000000000 7.0000000000000000 8 1 3138.6168073186213 108.79481867269361 3600.0000000000000 0.50000000000000000 7.5000000000000000 8 1 3109.9797915417726 96.022316707300746 4000.0000000000000 0.0000000000000000 8.0000000000000000 8 1 3120.1829979049312 103.33870484521742 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 3126.2470480033780 108.57093332344347 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3126.3554903251297 108.98075619523478 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3125.4325054436745 108.32666758610830 2400.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3127.7093861542012 106.32352871910754 3000.0000000000000 2.0000000000000000 2.0000000000000000 4 1 3082.0288765152682 96.004322678920488 3400.0000000000000 1.0000000000000000 3.0000000000000000 4 1 3146.9531768043439 104.19676630392847 3800.0000000000000 0.0000000000000000 4.0000000000000000 4 1 3116.7084290196781 99.890234515550034 === Find next job to run === next job: 8 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 8 Adaptive temp step = 100 ERROR: trajectory scheduler failed; stopping Stopped: MD scheduler failed at 3200 K (exit 2). === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps ['Mo', 'Ta'] elements: ['Mo', 'Ta'] counts: [72, 72] solid atom IDs: 1:144 liquid atom IDs: 145:288 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 WrWrote summary.csv and summary.out for 24 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories === running MPFit === Melting temperature and std error: 3126.4195790661388 108.73451755739497 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3200 0.5 3.5 4 3600 0.5 3.5 4 4000 0 4 current fit 1 3126.4195790661388 108.73451755739497 possibilities: current fit 1 3125.9262970730274 109.02555208641323 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.4309868135720 108.83389284858356 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.8514564941161 108.60752068495769 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.3780228495407 108.47660132866083 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.0536337290405 109.16822225890883 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3125.7427544213288 108.75583518149094 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3125.9931115963705 108.42219105965785 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3126.0528719265317 108.45121702544193 2800.0000000000000 16.000000000000000 0.0000000000000000 16 1 3153.4712064398982 93.540210337501222 2800.0000000000000 9.0000000000000000 7.0000000000000000 16 1 2796.5709892554246 208.48055706251733 3200.0000000000000 1.0000000000000000 7.0000000000000000 8 1 3074.7769116851700 84.822409759545181 3200.0000000000000 4.0000000000000000 4.0000000000000000 8 1 3238.3456780422944 103.35445189145202 3600.0000000000000 1.0000000000000000 7.0000000000000000 8 1 3138.1923364397139 109.41269778076729 3600.0000000000000 0.50000000000000000 7.5000000000000000 8 1 3110.2019039384236 95.678104585252996 4000.0000000000000 0.0000000000000000 8.0000000000000000 8 1 3120.4270847563303 102.26741953607441 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 3125.5694472113341 108.50148112962256 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3125.9579735821294 108.56112583207383 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3126.4895007397758 108.22860936322108 2400.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3127.9735514580198 106.19698880144121 3000.0000000000000 2.0000000000000000 2.0000000000000000 4 1 3081.8296732674708 95.842480536192568 3400.0000000000000 1.0000000000000000 3.0000000000000000 4 1 3146.4609012725432 103.82270775699459 3800.0000000000000 0.0000000000000000 4.0000000000000000 4 1 3117.0007357392215 100.52948828504982 === Find next job to run === next job: 8 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 8 Adaptive temp step = 100 3200 K: 4/8 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/5, step_param=1400 Pressure trial 1: scale=1.0325000000000009 Pressure = -4873.374 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: 3200/5 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 25 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 3} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3135.6729354105105 104.58219029836729 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3200 1 4 5 3600 0.5 3.5 4 4000 0 4 4 current fit 1 3135.6729354105105 104.58219029836729 possibilities: current fit 1 3135.1741640904684 104.21015563671611 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 3135.6182749966615 104.57060601335208 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3135.9464119362210 104.24050072026469 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3135.8213820878354 104.17188715596741 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3135.5577147789700 104.42291462224081 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3136.2620514419323 104.30905823541127 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3135.6500790352297 104.22768801948793 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3135.4565983303155 104.03630460321561 2800.0000000000000 16.000000000000000 0.0000000000000000 16 1 3161.1622115899854 88.874792940254267 2800.0000000000000 9.0000000000000000 7.0000000000000000 16 1 2802.3583680047282 224.13785964202756 3200.0000000000000 2.0000000000000000 8.0000000000000000 10 1 3093.5906945932948 81.693869423065792 3200.0000000000000 5.0000000000000000 5.0000000000000000 10 1 3233.3734878431569 96.851199929003045 3600.0000000000000 1.0000000000000000 7.0000000000000000 8 1 3145.2491652879376 104.97314932112279 3600.0000000000000 0.50000000000000000 7.5000000000000000 8 1 3120.1740767572023 92.375171876164785 4000.0000000000000 0.0000000000000000 8.0000000000000000 8 1 3130.2622365299308 98.511264937515833 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 3135.1570752769335 104.66018316823096 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3136.0450116149932 104.75869749263872 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3135.5224366716648 104.14547962263636 2400.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3137.6550970098751 102.01732869031309 3000.0000000000000 2.0000000000000000 2.0000000000000000 4 1 3092.5689961293247 95.662958115226800 3400.0000000000000 1.0000000000000000 3.0000000000000000 4 1 3150.8321225745885 99.965116080439770 3800.0000000000000 0.0000000000000000 4.0000000000000000 4 1 3127.2114567634590 95.762102657488441 === Find next job to run === next job: 10 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 10 Adaptive temp step = 100 3200 K: 5/10 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/6, step_param=1500 Pressure trial 1: scale=1.0325000000000009 Pressure = -4169.02724 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: 3200/6 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 26 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 4} Wrote jobs_results.out (weighted counts); 4 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3142.8971681327180 100.39258139407254 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3200 1.5 4.5 6 3600 0.5 3.5 4 4000 0 4 4 current fit 1 3142.8971681327180 100.39258139407254 possibilities: current fit 1 3143.0887107153499 100.46674916903423 possibilities: 500.00000000000000 2.0000000000000000 0.0000000000000000 2 1 3142.9952438940327 100.52165058150486 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3143.2803619262745 100.62932882432729 1000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3142.6877872449468 100.50483132620350 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3142.6665349102950 100.66481755609631 1500.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3142.8106923130040 100.68521852451401 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3143.0212965237652 100.72554242893270 2000.0000000000000 2.0000000000000000 0.0000000000000000 2 1 3142.6568340252870 100.40263168308479 2800.0000000000000 16.000000000000000 0.0000000000000000 16 1 3166.3460479900514 84.328931053812852 2800.0000000000000 10.000000000000000 6.0000000000000000 16 1 2896.6428486688465 191.10587698245953 3200.0000000000000 3.0000000000000000 9.0000000000000000 12 1 3107.1631444965442 79.130518137000564 3200.0000000000000 6.0000000000000000 6.0000000000000000 12 1 3228.7061407117635 90.657908272489237 3600.0000000000000 1.0000000000000000 7.0000000000000000 8 1 3149.3291327496336 100.98353644908525 3600.0000000000000 1.0000000000000000 7.0000000000000000 8 1 3149.2444319404835 101.28374411889233 4000.0000000000000 0.0000000000000000 8.0000000000000000 8 1 3137.7340895210041 94.457167821320596 750.00000000000000 4.0000000000000000 0.0000000000000000 4 1 3143.4241701668166 100.78488389950850 1250.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3142.7078213918026 100.07135527622185 1750.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3142.9550963817524 100.39684807436740 2400.0000000000000 4.0000000000000000 0.0000000000000000 4 1 3145.0449151655521 98.254711362252323 3000.0000000000000 2.0000000000000000 2.0000000000000000 4 1 3100.3543687772126 94.798430358420745 3400.0000000000000 1.0000000000000000 3.0000000000000000 4 1 3154.4537526058884 96.561525296151700 3800.0000000000000 0.0000000000000000 4.0000000000000000 4 1 3135.0403248906605 91.855230689323264 === Find next job to run === next job: 12 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 12 Adaptive temp step = 100 3200 K: 6/12 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/7, step_param=1600 Pressure trial 1: scale=1.0325000000000009 Pressure = -8111.99268 Pressure trial 2: scale=1.027500000000001 Pressure = 14697.00811 Pressure trial 3: scale=1.030000000000001 Pressure = 5098.68712 Pressure trial 4: scale=1.0325000000000009 Pressure = -6342.39668 Pressure trial 5: scale=1.0312500000000009 Pressure = 5938.244925 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 7/12 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/8, step_param=1700 Pressure trial 1: scale=1.0312500000000009 Pressure = 2174.341406 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 8/12 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/9, step_param=1800 Pressure trial 1: scale=1.0312500000000009 Pressure = -2384.767955 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 6/12 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/10, step_param=1900 Pressure trial 1: scale=1.0312500000000009 Pressure = -8202.754742 Pressure trial 2: scale=1.026250000000001 Pressure = 16407.1011 Pressure trial 3: scale=1.028750000000001 Pressure = 16769.483476 Pressure trial 4: scale=1.0312500000000009 Pressure = 1509.902624 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 7/12 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/11, step_param=2000 Pressure trial 1: scale=1.0312500000000009 Pressure = 1125.293023 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 8/12 usable completed; 8 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/12, step_param=2100 Pressure trial 1: scale=1.0312500000000009 Pressure = 55.96735 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 9/12 usable completed; 9 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/13, step_param=2200 Pressure trial 1: scale=1.0312500000000009 Pressure = 4202.50394 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 10/12 usable completed; 10 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/14, step_param=2300 Pressure trial 1: scale=1.0312500000000009 Pressure = -156.595388 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 11/12 usable completed; 11 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/15, step_param=2400 Pressure trial 1: scale=1.0312500000000009 Pressure = 1789.275995 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 12/12 usable completed; 12 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 32 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 19, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 3001.3863403645082 69.151152918214919 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3200 0 12 12 3600 0.5 3.5 4 4000 0 4 4 current fit 1 3001.3863403645082 69.151152918214919 possibilities: current fit 0 3001.3863403645082 69.151152918214919 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 12 MD duplicate(s) at 3600.0000000000000 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=1.0312500000000009 Pressure = -1502.23981 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/2, step_param=1100 Pressure trial 1: scale=1.0312500000000009 Pressure = -2968.916258 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=1.0312500000000009 Pressure = -2388.455957 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/4, step_param=1300 Pressure trial 1: scale=1.0312500000000009 === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps ['Mo', 'Ta'] elements: ['Mo', 'Ta'] counts: [72, 72] solid atom IDs: 1:144 liquid atom IDs: 145:288 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 34 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 22} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2905.4303525138253 50.906251540774555 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3000 0 3 3 3200 0 12 12 3600 0 3 3 4000 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 3000.0000000000000 K next job: 4 MD duplicate(s) at 3000.0000000000000 K 3000, 3000, 4 Adaptive temp step = 100 3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/4, step_param=1300 Pressure trial 1: scale=1.0312500000000009 Pressure = -2630.808964 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3000, 3000, 4 Adaptive temp step = 100 3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 35 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 23} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2903.0783196122443 50.058805739667946 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3000 0 4 4 3200 0 12 12 3600 0 3 3 4000 0 4 4 current fit 1 2903.0783196122443 50.058805739667946 possibilities: current fit 0 2903.0783196122443 50.058805739667946 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2900.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 2900, 2900, 4 Adaptive temp step = 100 2900 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2900/1, step_param=1000 Pressure trial 1: scale=1.0312500000000009 Pressure = -11405.36995 Pressure trial 2: scale=1.026250000000001 Pressure = 9434.7855 Pressure trial 3: scale=1.028750000000001 Pressure = -1014.862092 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2900 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2900/2, step_param=1100 Pressure trial 1: scale=1.028750000000001 Pressure = -2255.93187 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2900 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2900/3, step_param=1200 Pressure trial 1: scale=1.028750000000001 Pressure = -7638.34037 Pressure trial 2: scale=1.023750000000001 Pressure = 13704.0848 Pressure trial 3: scale=1.026250000000001 Pressure = 5192.490263 Pressure trial 4: scale=1.028750000000001 Pressure = -6064.98078 Pressure trial 5: scale=1.027500000000001 Pressure = 226.108871 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2900 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2900/4, step_param=1300 ERROR: sluschilammpspath is missing in ~/.sluschi.rc ERROR: trajectory scheduler failed; stopping Stopped: MD scheduler failed at 2900 K (exit 2). === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps ['Mo', 'Ta'] elements: ['Mo', 'Ta'] counts: [72, 72] solid atom IDs: 1:144 liquid atom IDs: 145:288 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 38 trajectories Wrote phase_pred.csv: {'solid': 15, 'liquid': 23} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2948.6108951608853 25.752202363122709 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 2900 3 0 3 3000 0 4 4 3200 0 12 12 3600 0 3 3 4000 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2900.0000000000000 K next job: 4 MD duplicate(s) at 2900.0000000000000 K 2900, 2900, 4 Adaptive temp step = 100 2900 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2900/4, step_param=1300 Pressure trial 1: scale=1.027500000000001 Pressure = -1761.62578 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2900 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2900, 2900, 4 Adaptive temp step = 100 2900 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 39 trajectories Wrote phase_pred.csv: {'solid': 16, 'liquid': 23} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2949.8152915471987 25.138735013221133 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 2900 4 0 4 3000 0 4 4 3200 0 12 12 3600 0 3 3 4000 0 4 4 current fit 1 2949.8152915471987 25.138735013221133 possibilities: current fit 0 2949.8152915471987 25.138735013221133 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 -11.353823 0.128202 995.271612 17.319450 -2305.985530 0.00000025 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -11.285507 0.190571 1479.454660 17.495905 -2856.936290 0.00000116 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -11.216191 0.256295 1989.693420 17.552453 12121.243059 -0.00000368 down 0.00000000e+00 solid solid solid 5.65447611e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.951672 0.364697 2831.247620 18.472652 -12808.413995 -0.00002851 down 1.28869192e-07 P1 (1) solid solid solid 9.06311072e-09 2.48675273e-07 Both original halves agree 11100 RESOLVED 2800/2 -11.030010 0.364364 2828.661650 18.089843 5736.296455 -0.00003231 down 0.00000000e+00 P1 (1) solid solid solid 4.41011851e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 2800/3 -10.975096 0.364491 2829.650690 18.336835 -4724.641064 -0.00002798 down 8.51394378e-07 P1 (1) solid solid solid 0.00000000e+00 1.61363672e-06 Both original halves agree 11300 RESOLVED 2800/4 -11.004730 0.370730 2878.087385 18.142566 7520.635350 -0.00002220 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 2800/5 -11.019988 0.367154 2850.327215 18.182313 -1140.131889 -0.00003220 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11500 RESOLVED 2800/6 -10.936573 0.364491 2829.647215 18.546265 -17879.756775 -0.00002501 down 2.91539261e-07 P1 (1) solid solid solid 5.28659832e-07 5.44186902e-08 Both original halves agree 11600 RESOLVED 2800/7 -10.933048 0.365792 2839.746415 18.566307 -16814.053255 -0.00002925 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11700 RESOLVED 2800/8 -10.989755 0.362814 2816.632050 18.160958 10965.366821 -0.00002477 down 1.21998543e-06 P1 (1) solid solid solid 4.84258720e-08 1.63936316e-06 Both original halves agree 11800 RESOLVED 2900/1 -10.996042 0.379536 2946.450215 18.195879 4730.850025 -0.00002858 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2900/2 -10.939517 0.380824 2956.445010 18.562417 -17702.708460 -0.00003319 down 4.24635310e-07 P1 (1) solid solid solid 6.40985585e-08 5.84495357e-07 Both original halves agree 11200 RESOLVED 2900/3 -10.994144 0.378600 2939.186120 18.179428 7125.227613 -0.00002380 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 2900/4 -11.025086 0.376614 2923.764745 18.028746 16621.050545 -0.00002206 down 1.36973449e-07 P1 (1) solid solid solid 1.75303861e-08 1.65315742e-07 Both original halves agree 11400 RESOLVED 3000/1 -10.609736 0.386312 2999.052195 19.403853 -3544.220122 0.00000378 up 4.58070548e-05 P1 (1) liquid liquid liquid 4.59548186e-05 4.17418245e-05 Both original halves agree 31100 RESOLVED 3000/2 -10.644623 0.384673 2986.327210 19.098729 11485.451754 0.00001993 up 2.90039166e-05 P1 (1) liquid liquid liquid 2.97460292e-05 2.82618039e-05 Both original halves agree 11200 RESOLVED 3000/3 -10.618286 0.389075 3020.506840 19.247576 5871.267959 0.00000241 up 3.83785960e-05 P1 (1) liquid liquid liquid 4.06106953e-05 3.61464967e-05 Both original halves agree 21300 RESOLVED 3000/4 -10.634452 0.388100 3012.936665 19.221346 4164.456625 0.00001590 up 4.78684615e-05 P1 (1) liquid liquid liquid 4.36292784e-05 4.36421686e-05 Both original halves agree 11400 RESOLVED 3200/1 -10.577034 0.415478 3225.479175 19.546100 -5560.348671 0.00001948 up 5.43982084e-05 P1 (1) liquid liquid liquid 4.33008371e-05 6.54955797e-05 Both original halves agree 11100 RESOLVED 3200/10 -10.590083 0.409603 3179.865925 19.328338 7937.206953 0.00000172 up 5.04495247e-05 P1 (1) liquid liquid liquid 5.70152994e-05 4.38837500e-05 Both original halves agree 22000 RESOLVED 3200/11 -10.567954 0.408598 3172.063425 19.606954 -9406.181635 0.00001735 up 4.73749324e-05 P1 (1) liquid liquid liquid 4.17226345e-05 4.91280257e-05 Both original halves agree 12100 RESOLVED 3200/12 -10.583606 0.407881 3166.500245 19.496719 -5426.855283 0.00001854 up 4.60869151e-05 P1 (1) liquid liquid liquid 4.61146493e-05 4.60591808e-05 Both original halves agree 12200 RESOLVED 3200/13 -10.563962 0.411638 3195.666715 19.626775 -6843.030658 0.00001874 up 4.89968279e-05 P1 (1) liquid liquid liquid 4.08426265e-05 4.60694430e-05 Both original halves agree 12300 RESOLVED 3200/14 -10.557528 0.410096 3183.693440 19.652771 -10652.146909 0.00001566 up 5.24039950e-05 P1 (1) liquid liquid liquid 4.01221002e-05 6.20212887e-05 Both original halves agree 12400 RESOLVED 3200/15 -10.590772 0.414794 3220.163530 19.373599 4775.680654 0.00001960 up 3.72667463e-05 P1 (1) liquid liquid liquid 4.06639729e-05 3.38695197e-05 Both original halves agree 12500 RESOLVED 3200/2 -10.577321 0.410264 3184.996005 19.491657 -2082.871792 0.00002017 up 3.91636362e-05 P1 (1) liquid liquid liquid 3.32584226e-05 4.50688498e-05 Both original halves agree 11200 RESOLVED 3200/3 -10.568480 0.413530 3210.352535 19.658293 -14350.252120 0.00000718 up 7.30342283e-05 P1 (1) liquid liquid liquid 7.65571935e-05 6.58379464e-05 Both original halves agree 11300 RESOLVED 3200/7 -10.560526 0.408312 3169.848960 19.670123 -14653.543025 0.00001333 up 5.45198934e-05 P1 (1) liquid liquid liquid 6.06469095e-05 4.83928772e-05 Both original halves agree 11700 RESOLVED 3200/8 -10.570646 0.411917 3197.830450 19.576258 -6922.779275 0.00001762 up 4.27963457e-05 P1 (1) liquid liquid liquid 4.62598668e-05 3.93328246e-05 Both original halves agree 11800 RESOLVED 3200/9 -10.574931 0.411708 3196.207570 19.481648 153.603204 0.00000194 up 4.67852713e-05 P1 (1) liquid liquid liquid 4.04474432e-05 4.67651619e-05 Both original halves agree 41900 RESOLVED 3600/1 -10.483992 0.463292 3596.674040 20.032778 -17252.436195 0.00001029 up 7.39521005e-05 P1 (1) liquid liquid liquid 7.78400665e-05 6.89934574e-05 Both original halves agree 11100 RESOLVED 3600/3 -10.514026 0.465216 3611.609390 19.659469 5154.605186 0.00000059 up 8.34239157e-05 P1 (1) liquid liquid liquid 6.83736924e-05 8.36457069e-05 Both original halves agree 21300 RESOLVED 3600/4 -10.492335 0.461890 3585.788975 19.958020 -12868.099130 0.00001012 up 8.95656719e-05 P1 (1) liquid liquid liquid 7.42179857e-05 9.60653194e-05 Both original halves agree 11400 RESOLVED 4000/1 -10.397372 0.517753 4019.467265 20.470524 -21572.416855 0.00001481 up 1.05304863e-04 P1 (1) liquid liquid liquid 1.11441625e-04 9.91681011e-05 Both original halves agree 11100 RESOLVED 4000/2 -10.402816 0.515829 4004.531975 20.355004 -15482.082570 0.00001537 up 9.49213617e-05 P1 (1) liquid liquid liquid 1.07945034e-04 7.87426864e-05 Both original halves agree 11200 RESOLVED 4000/3 -10.404641 0.508832 3950.208060 20.314686 -13579.182395 0.00001163 up 9.06142178e-05 P1 (1) liquid liquid liquid 9.47023304e-05 8.13339953e-05 Both original halves agree 11300 RESOLVED 4000/4 -10.457583 0.521472 4048.339050 19.875082 7875.676065 -0.00000079 down 8.45015537e-05 P1 (1) liquid liquid liquid 8.33301803e-05 8.56729272e-05 Both original halves agree 21400 RESOLVED 500/1 -11.412615 0.064181 498.255601 17.138187 1691.266151 0.00000010 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 39 trajectories Wrote phase_pred.csv: {'solid': 16, 'liquid': 23} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps/cost_table.out Collected 132 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 39 Total log files (incl. subruns) = 132 Total wall time = 8:12:41 Total seconds = 29561 Total GPU hours = 8.21 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2949.8152915471987 STD_LMP = 25.138735013221133 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.00013611 PBE_energy_eV_per_atom = -11.06665382 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.09629100e-02 eV/atom SEM_PBE_solid = 1.00693196e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.61588203 PBE_energy_eV_per_atom = -10.69423356 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 4.12607844e-03 eV/atom SEM_PBE_liquid = 4.34131010e-03 eV/atom DH_LMP_raw_PBE = 0.38425408 eV/atom DH_LMP_PBE = 0.38425408 eV/atom DH_PBE = 0.37242026 eV/atom STD_DH_LMP_PBE = 1.17136638e-02 eV/atom STD_DH_PBE = 1.09653167e-02 eV/atom COV_DH_PBE_LMP = 1.27529408e-04 (eV/atom)^2 DH_raw_PBE = 0.37242026 eV/atom MT_PBE = 2858.97026401 K STD_PBE = 26.58883935 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2949.8152915471987 STD_LMP = 25.138735013221133 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.00013611 R2SCAN_energy_eV_per_atom = -37.00067634 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.09629100e-02 eV/atom SEM_R2SCAN_solid = 1.15382339e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.61588203 R2SCAN_energy_eV_per_atom = -36.60011425 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 4.12607844e-03 eV/atom SEM_R2SCAN_liquid = 4.87889094e-03 eV/atom DH_LMP_raw_R2SCAN = 0.38425408 eV/atom DH_LMP_R2SCAN = 0.38425408 eV/atom DH_R2SCAN = 0.40056209 eV/atom STD_DH_LMP_R2SCAN = 1.17136638e-02 eV/atom STD_DH_R2SCAN = 1.25273468e-02 eV/atom COV_DH_R2SCAN_LMP = 1.45146177e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.40056209 eV/atom MT_R2SCAN = 3075.00753431 K STD_R2SCAN = 29.80951286 K === DFT corrections end ===