======================================================================================================= 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: 0.0000000000000000 -0.0000000000000000 12.812709445048000 0.0000000000000000 -12.812709445048000 3.2031773612620000 12.812709445048000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.813 13.207 12.813 90.000 90.000 75.964 In UNIT-cell, number of atoms: 24 8 total: 32 Inverse Matrix is: -0.0000000000000000 0.0000000000000000 7.8047504650664748E-002 1.9511876162666187E-002 -7.8047504650664748E-002 0.0000000000000000 7.8047504650664748E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 96 32 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/03f423ad-a0fe-4c49-9101-361523b48e8c/Mo24Ta8/Dir_lammps ['Mo', 'Ta'] elements: ['Mo', 'Ta'] counts: [96, 32] solid atom IDs: 1:128 liquid atom IDs: 129:256 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 = -9223.56521 Pressure trial 2: scale=0.995 Pressure = 17698.59116 Pressure trial 3: scale=0.9974999999999999 Pressure = 4100.128009 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 = 22325.1522 Pressure trial 2: scale=1.0074999999999998 Pressure = -36680.134 Pressure trial 3: scale=1.0025 Pressure = -7800.537735 Pressure trial 4: scale=0.9974999999999999 Pressure = 22325.1212 Pressure trial 5: scale=0.9999999999999999 Pressure = 7102.07076 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 = 52312.6816 Pressure trial 2: scale=1.0099999999999998 Pressure = -5249.42478 Pressure trial 3: scale=1.005 Pressure = 22196.73155 Pressure trial 4: scale=1.0074999999999998 Pressure = 8337.505677 Pressure trial 5: scale=1.0099999999999998 Pressure = -5154.07709 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=1.0099999999999998 Pressure = 39112.9778 Pressure trial 2: scale=1.0199999999999998 Pressure = -7908.529768 Pressure trial 3: scale=1.015 Pressure = 16552.49569 Pressure trial 4: scale=1.0174999999999998 Pressure = 5411.45876 Pressure trial 5: scale=1.0199999999999998 Pressure = -7556.71326 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 6616.1042994919990 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=1.0199999999999998 Pressure = 30190.1598 Pressure trial 2: scale=1.0299999999999998 Pressure = -12444.12869 Pressure trial 3: scale=1.025 Pressure = 9756.96136 Pressure trial 4: scale=1.0274999999999999 Pressure = -2346.249503 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 9750.3581130375951 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=1.0274999999999999 Pressure = 31630.6697 Pressure trial 2: scale=1.0374999999999999 Pressure = -9006.746139 Pressure trial 3: scale=1.0325 Pressure = 12582.423281 Pressure trial 4: scale=1.035 Pressure = 2771.0796 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 14274.148164936094 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=1.0274999999999999 Pressure = 12572.21739 Pressure trial 2: scale=1.0374999999999999 Pressure = -24968.07218 Pressure trial 3: scale=1.0325 Pressure = -4916.305309 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 14403.114919248435 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=1.0274999999999999 Pressure = -8391.80684 Pressure trial 2: scale=1.0225 Pressure = 15423.54819 Pressure trial 3: scale=1.025 Pressure = 5931.47838 Pressure trial 4: scale=1.0274999999999999 Pressure = -5556.67734 Pressure trial 5: scale=1.0262499999999999 Pressure = -1195.897915 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=1.0262499999999999 Pressure = 5974.5939 Pressure trial 2: scale=1.03625 Pressure = -37609.7581 Pressure trial 3: scale=1.03125 Pressure = -16394.02749 Pressure trial 4: scale=1.02625 Pressure = 3693.15811 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=1.02625 Pressure = -541.784946 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=1.0325 Pressure = -2407.43291 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=1.0325 Pressure = -3688.282575 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=1.0325 Pressure = -2615.066919 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 Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2997.2050465619795 106.50275076097329 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 1 1 current fit 1 2997.2050465619795 106.50275076097329 possibilities: current fit 0 2997.2050465619795 106.50275076097329 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 -11.078305 0.128213 995.787859 16.720532 -2934.534870 0.00000023 up 2.79090672e-08 solid solid solid 1.25399635e-08 4.32781708e-08 Both original halves agree 11100 RESOLVED 1500/1 -11.003532 0.191996 1491.167825 16.955839 -11730.167115 0.00000146 up 3.73588222e-08 solid solid solid 0.00000000e+00 5.67621181e-08 Both original halves agree 11100 RESOLVED 2000/1 -10.927181 0.256035 1988.544345 17.027655 3898.672460 -0.00000115 down 9.21216021e-09 P1 (1) solid solid solid 2.68459908e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.754302 0.358756 2786.341360 17.311224 22639.838970 -0.00002256 down 3.16285167e-08 P1 (1) solid solid solid 8.61166031e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/2 -10.756227 0.362034 2811.803225 17.327466 20461.757350 -0.00001518 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 5.71023216e-08 Both original halves agree 11200 RESOLVED 2800/3 -10.699475 0.365879 2841.665925 17.796844 -19701.695525 -0.00003830 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 2800/4 -10.758800 0.355240 2759.033200 17.305180 23022.943550 -0.00002014 down 3.51161626e-08 P1 (1) solid solid solid 0.00000000e+00 1.21927663e-07 Both original halves agree 11400 RESOLVED 3200/1 -10.263013 0.413015 3207.750620 18.985074 -7982.412509 0.00001584 up 4.86359264e-05 P1 (1) liquid liquid liquid 5.55983052e-05 4.16735475e-05 Both original halves agree 11100 RESOLVED 3200/2 -10.276167 0.412095 3200.610755 18.907359 -5884.411415 0.00001529 up 2.83873370e-05 P1 (1) liquid liquid liquid 2.97590560e-05 2.70156180e-05 Both original halves agree 11200 RESOLVED 3200/3 -10.266826 0.411497 3195.962815 18.903833 -2201.409838 -0.00000029 down 7.88255373e-05 P1 (1) liquid liquid liquid 8.90277795e-05 6.86232952e-05 Both original halves agree 31300 RESOLVED 3200/4 -10.271946 0.407594 3165.650885 18.899026 -2916.970302 0.00002088 up 6.45459856e-05 P1 (1) liquid liquid liquid 5.75528502e-05 6.81667802e-05 Both original halves agree 11400 RESOLVED 3600/1 -10.163995 0.461921 3587.591940 19.476921 -16830.650425 0.00001462 up 6.61894845e-05 P1 (1) liquid liquid liquid 8.27159194e-05 4.96630495e-05 Both original halves agree 11100 RESOLVED 500/1 -11.141321 0.065025 505.026324 16.545718 1853.843023 -0.00000019 down 8.84756728e-09 solid solid solid 1.95284910e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/03f423ad-a0fe-4c49-9101-361523b48e8c/Mo24Ta8/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 55 Total wall time = 1:53:08 Total seconds = 6788 Total GPU hours = 1.89 ==================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src === /data/qhong7/qhong7/sluschi_auto/03f423ad-a0fe-4c49-9101-361523b48e8c/Mo24Ta8/Dir_lammps ['Mo', 'Ta'] elements: ['Mo', 'Ta'] counts: [96, 32] solid atom IDs: 1:128 liquid atom IDs: 129:256 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 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2997.8006010922159 106.71367041466488 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 1 1 current fit 1 2997.8006010922159 106.71367041466488 possibilities: current fit 0 2997.8006010922159 106.71367041466488 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=1.0325 Pressure = -22792.89437 Pressure trial 2: scale=1.0275 Pressure = 104.341578 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=1.0275 Pressure = -2301.866586 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3000/3, step_param=1200 Pressure trial 1: scale=1.0275 Pressure = 6527.4203 Pressure trial 2: scale=1.0375 Pressure = -29894.264387 Pressure trial 3: scale=1.0325000000000002 Pressure = -14743.81718 Pressure trial 4: scale=1.0275000000000003 Pressure = 8048.77957 Pressure trial 5: scale=1.0300000000000002 Pressure = -2603.01396 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=1.0300000000000002 Pressure = 2607.915281 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 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=1.02625 Pressure = 641.456228 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=1.02625 Pressure = 5666.38609 Pressure trial 2: scale=1.0362500000000001 Pressure = -33217.2958 Pressure trial 3: scale=1.0312500000000002 Pressure = -19995.12845 Pressure trial 4: scale=1.0262500000000003 Pressure = -639.36957 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=1.0262500000000003 Pressure = 1880.65654 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=1.0262500000000003 Pressure = 2804.23843 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 21 trajectories Wrote phase_pred.csv: {'solid': 14, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3006.4966066364514 46.154019321059742 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 8 0 8 3000 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 3006.4966066364514 46.154019321059742 possibilities: current fit 0 3006.4966066364514 46.154019321059742 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 -11.078305 0.128213 995.787859 16.720532 -2934.534870 0.00000023 up 2.79090672e-08 solid solid solid 1.25399635e-08 4.32781708e-08 Both original halves agree 11100 RESOLVED 1500/1 -11.003532 0.191996 1491.167825 16.955839 -11730.167115 0.00000146 up 3.73588222e-08 solid solid solid 0.00000000e+00 5.67621181e-08 Both original halves agree 11100 RESOLVED 2000/1 -10.927181 0.256035 1988.544345 17.027655 3898.672460 -0.00000115 down 9.21216021e-09 P1 (1) solid solid solid 2.68459908e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.754302 0.358756 2786.341360 17.311224 22639.838970 -0.00002256 down 3.16285167e-08 P1 (1) solid solid solid 8.61166031e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/2 -10.756227 0.362034 2811.803225 17.327466 20461.757350 -0.00001518 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 5.71023216e-08 Both original halves agree 11200 RESOLVED 2800/3 -10.699475 0.365879 2841.665925 17.796844 -19701.695525 -0.00003830 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 2800/4 -10.758800 0.355240 2759.033200 17.305180 23022.943550 -0.00002014 down 3.51161626e-08 P1 (1) solid solid solid 0.00000000e+00 1.21927663e-07 Both original halves agree 11400 RESOLVED 2800/5 -10.759559 0.360082 2796.638180 17.320483 20906.551750 -0.00002388 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11500 RESOLVED 2800/6 -10.750132 0.361252 2805.727450 17.374451 16627.412900 -0.00002475 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11600 RESOLVED 2800/7 -10.753923 0.367502 2854.268100 17.412310 11732.062810 -0.00003171 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11700 RESOLVED 2800/8 -10.759552 0.360703 2801.459570 17.313446 22558.731300 -0.00001950 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11800 RESOLVED 3000/1 -10.567812 0.391415 3039.989515 18.131064 -16991.686405 -0.00001914 down 0.00000000e+00 P1 (1) solid solid solid 4.69619270e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 3000/2 -10.681760 0.391815 3043.096220 17.681141 1500.758682 -0.00002486 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 3000/3 -10.300677 0.386052 2998.342135 18.900351 -15035.305270 0.00000896 up 5.73169416e-05 P1 (1) liquid liquid liquid 5.82731598e-05 5.63607234e-05 Both original halves agree 11300 RESOLVED 3000/4 -10.295494 0.382473 2970.540420 18.883568 -10198.244820 0.00001215 up 5.09750166e-05 P1 (1) liquid liquid liquid 5.15994295e-05 5.03506036e-05 Both original halves agree 11400 RESOLVED 3200/1 -10.263013 0.413015 3207.750620 18.985074 -7982.412509 0.00001584 up 4.86359264e-05 P1 (1) liquid liquid liquid 5.55983052e-05 4.16735475e-05 Both original halves agree 11100 RESOLVED 3200/2 -10.276167 0.412095 3200.610755 18.907359 -5884.411415 0.00001529 up 2.83873370e-05 P1 (1) liquid liquid liquid 2.97590560e-05 2.70156180e-05 Both original halves agree 11200 RESOLVED 3200/3 -10.266826 0.411497 3195.962815 18.903833 -2201.409838 -0.00000029 down 7.88255373e-05 P1 (1) liquid liquid liquid 8.90277795e-05 6.86232952e-05 Both original halves agree 31300 RESOLVED 3200/4 -10.271946 0.407594 3165.650885 18.899026 -2916.970302 0.00002088 up 6.45459856e-05 P1 (1) liquid liquid liquid 5.75528502e-05 6.81667802e-05 Both original halves agree 11400 RESOLVED 3600/1 -10.163995 0.461921 3587.591940 19.476921 -16830.650425 0.00001462 up 6.61894845e-05 P1 (1) liquid liquid liquid 8.27159194e-05 4.96630495e-05 Both original halves agree 11100 RESOLVED 500/1 -11.141321 0.065025 505.026324 16.545718 1853.843023 -0.00000019 down 8.84756728e-09 solid solid solid 1.95284910e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 21 trajectories Wrote phase_pred.csv: {'solid': 14, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/03f423ad-a0fe-4c49-9101-361523b48e8c/Mo24Ta8/Dir_lammps/cost_table.out Collected 79 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 79 Total wall time = 3:37:46 Total seconds = 13066 Total GPU hours = 3.63 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 16 MT_LMP = 3006.4966066364514 STD_LMP = 46.15401932105974 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.73012723 PBE_energy_eV_per_atom = -10.82544093 N_solid_PBE = 10 SEM_lammps_solid_PBE = 1.82322094e-02 eV/atom SEM_PBE_solid = 1.67127486e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.27303945 PBE_energy_eV_per_atom = -10.40547954 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 9.57635849e-03 eV/atom SEM_PBE_liquid = 6.04040845e-03 eV/atom DH_LMP_raw_PBE = 0.45708777 eV/atom DH_LMP_PBE = 0.45708777 eV/atom DH_PBE = 0.41996139 eV/atom STD_DH_LMP_PBE = 2.05941764e-02 eV/atom STD_DH_PBE = 1.77708329e-02 eV/atom COV_DH_PBE_LMP = 3.56885224e-04 (eV/atom)^2 Cp_solid_PBE = 5.98166992e-04 eV/atom/K Cp_liquid_PBE = 1.79392090e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 293.33 K DH_raw_PBE = 0.41996139 eV/atom MT_PBE = 2762.29770120 K STD_PBE = 50.77559020 K === R2SCAN correction === N rows with R2SCAN energy = 16 MT_LMP = 3006.4966066364514 STD_LMP = 46.15401932105974 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.73012723 R2SCAN_energy_eV_per_atom = -31.34846757 N_solid_R2SCAN = 10 SEM_lammps_solid_R2SCAN = 1.82322094e-02 eV/atom SEM_R2SCAN_solid = 1.88821611e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.27303945 R2SCAN_energy_eV_per_atom = -30.89327210 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 9.57635849e-03 eV/atom SEM_R2SCAN_liquid = 6.22116045e-03 eV/atom DH_LMP_raw_R2SCAN = 0.45708777 eV/atom DH_LMP_R2SCAN = 0.45708777 eV/atom DH_R2SCAN = 0.45519547 eV/atom STD_DH_LMP_R2SCAN = 2.05941764e-02 eV/atom STD_DH_R2SCAN = 1.98806148e-02 eV/atom COV_DH_R2SCAN_LMP = 3.98544139e-04 (eV/atom)^2 Cp_solid_R2SCAN = 5.98166992e-04 eV/atom/K Cp_liquid_R2SCAN = 1.79392090e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 293.33 K DH_raw_R2SCAN = 0.45519547 eV/atom MT_R2SCAN = 2994.04994475 K STD_R2SCAN = 55.38279033 K === DFT corrections end ===