###################################################################### ########################################################################## ### ### ### Tinker9 -- Software Tools for Molecular Design ### ## ## ## Version 1.4.0 February 2023 ## ## ## ## Copyright (c) Zhi Wang & the Ponder Lab ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Compiled at: 15:06:46 Feb 24 2023 Commit Date: Thu Feb 23 15:33:47 2023 -0600 Commit: 294c0d90 GPU Device : Setting Device ID to 0 from CUDA-DEVICE keyword Number of X-H Constraint Groups 50 Number of X-H2 Constraint Groups 38 Number of X-H3 Constraint Groups 8 Number of Rigid Water 11314 Number of Other Constraints 0 Number of Constraints in Total 34092 Number of Atom Groups 11468 Bussi Thermostat Temperature 335.0 Kelvin Tau-Temperature 0.200 ps Monte Carlo Barostat Volume Move 100.0 Ang**3 Pressure 1.000 Atm Tau-Pressure 2.000 ps Volume Trial 25 Isotropic Fluctuation NRespa 1 Molecular Dynamics Trajectory via Velocity Verlet Algorithm Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.4200 90 90 90 5 Random Number Generator Initialized with SEED : 244402486 Instantaneous Values for Frame Saved at 5000 Dynamics Steps Current Time 10.0000 Picosecond Current Potential -104655.3541 Kcal/mole Current Kinetic 22807.3269 Kcal/mole Lattice Lengths 70.160515 70.160515 70.160515 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 10000 Dynamics Steps Current Time 20.0000 Picosecond Current Potential -103931.1629 Kcal/mole Current Kinetic 23000.8414 Kcal/mole Lattice Lengths 70.376534 70.376534 70.376534 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 2 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 15000 Dynamics Steps Current Time 30.0000 Picosecond Current Potential -103706.1504 Kcal/mole Current Kinetic 23063.6950 Kcal/mole Lattice Lengths 70.577019 70.577019 70.577019 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 3 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 20000 Dynamics Steps Current Time 40.0000 Picosecond Current Potential -103797.2339 Kcal/mole Current Kinetic 22848.8207 Kcal/mole Lattice Lengths 70.735107 70.735107 70.735107 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 4 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 25000 Dynamics Steps Current Time 50.0000 Picosecond Current Potential -103455.8185 Kcal/mole Current Kinetic 22880.2735 Kcal/mole Lattice Lengths 70.803078 70.803078 70.803078 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 5 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 30000 Dynamics Steps Current Time 60.0000 Picosecond Current Potential -103586.8911 Kcal/mole Current Kinetic 22807.8909 Kcal/mole Lattice Lengths 70.922806 70.922806 70.922806 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 6 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 35000 Dynamics Steps Current Time 70.0000 Picosecond Current Potential -103442.1520 Kcal/mole Current Kinetic 22678.1866 Kcal/mole Lattice Lengths 71.016075 71.016075 71.016075 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 7 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 40000 Dynamics Steps Current Time 80.0000 Picosecond Current Potential -103481.3411 Kcal/mole Current Kinetic 23055.7909 Kcal/mole Lattice Lengths 71.051399 71.051399 71.051399 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 8 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 45000 Dynamics Steps Current Time 90.0000 Picosecond Current Potential -103209.2683 Kcal/mole Current Kinetic 22856.2681 Kcal/mole Lattice Lengths 71.087547 71.087547 71.087547 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 9 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 50000 Dynamics Steps Current Time 100.0000 Picosecond Current Potential -103051.8036 Kcal/mole Current Kinetic 22703.6185 Kcal/mole Lattice Lengths 71.169006 71.169006 71.169006 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 10 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 55000 Dynamics Steps Current Time 110.0000 Picosecond Current Potential -102997.5653 Kcal/mole Current Kinetic 22699.3767 Kcal/mole Lattice Lengths 71.136368 71.136368 71.136368 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 11 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 60000 Dynamics Steps Current Time 120.0000 Picosecond Current Potential -103561.8043 Kcal/mole Current Kinetic 22745.7897 Kcal/mole Lattice Lengths 71.060928 71.060928 71.060928 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 12 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 65000 Dynamics Steps Current Time 130.0000 Picosecond Current Potential -103496.8462 Kcal/mole Current Kinetic 23157.8395 Kcal/mole Lattice Lengths 71.068359 71.068359 71.068359 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 13 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 70000 Dynamics Steps Current Time 140.0000 Picosecond Current Potential -103387.1873 Kcal/mole Current Kinetic 22850.4187 Kcal/mole Lattice Lengths 71.107758 71.107758 71.107758 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 14 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 75000 Dynamics Steps Current Time 150.0000 Picosecond Current Potential -102883.5817 Kcal/mole Current Kinetic 22816.7490 Kcal/mole Lattice 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Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 140000 Dynamics Steps Current Time 280.0000 Picosecond Current Potential -103233.7486 Kcal/mole Current Kinetic 22729.1351 Kcal/mole Lattice Lengths 71.079567 71.079567 71.079567 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 28 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 145000 Dynamics Steps Current Time 290.0000 Picosecond Current Potential -103018.1570 Kcal/mole Current Kinetic 22645.0609 Kcal/mole Lattice Lengths 71.160904 71.160904 71.160904 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 29 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 150000 Dynamics Steps Current Time 300.0000 Picosecond Current Potential -103361.2015 Kcal/mole Current Kinetic 22694.4092 Kcal/mole Lattice Lengths 71.120605 71.120605 71.120605 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 30 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 155000 Dynamics Steps Current Time 310.0000 Picosecond Current Potential -103368.9285 Kcal/mole Current Kinetic 22979.2891 Kcal/mole Lattice Lengths 71.148727 71.148727 71.148727 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 31 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 160000 Dynamics Steps Current Time 320.0000 Picosecond Current Potential -103351.5400 Kcal/mole Current Kinetic 22896.1958 Kcal/mole Lattice Lengths 71.164513 71.164513 71.164513 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 32 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 165000 Dynamics Steps Current Time 330.0000 Picosecond Current Potential -103205.9515 Kcal/mole Current Kinetic 22983.8720 Kcal/mole Lattice Lengths 71.066795 71.066795 71.066795 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 33 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 170000 Dynamics Steps Current Time 340.0000 Picosecond Current Potential -103339.1973 Kcal/mole Current Kinetic 22633.0501 Kcal/mole Lattice Lengths 70.937286 70.937286 70.937286 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 34 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 175000 Dynamics Steps Current Time 350.0000 Picosecond Current Potential -103432.0344 Kcal/mole Current Kinetic 23042.4259 Kcal/mole Lattice Lengths 70.970108 70.970108 70.970108 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 35 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 180000 Dynamics Steps Current Time 360.0000 Picosecond Current Potential -103048.5644 Kcal/mole Current Kinetic 22742.1702 Kcal/mole Lattice Lengths 71.043594 71.043594 71.043594 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 36 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for 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Dynamics Steps Current Time 400.0000 Picosecond Current Potential -103227.7002 Kcal/mole Current Kinetic 22867.9609 Kcal/mole Lattice Lengths 71.028633 71.028633 71.028633 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 40 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 205000 Dynamics Steps Current Time 410.0000 Picosecond Current Potential -103677.6337 Kcal/mole Current Kinetic 23090.0601 Kcal/mole Lattice Lengths 71.025894 71.025894 71.025894 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 41 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 210000 Dynamics Steps Current Time 420.0000 Picosecond Current Potential -103385.8121 Kcal/mole Current Kinetic 22737.8979 Kcal/mole Lattice Lengths 71.049011 71.049011 71.049011 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 42 Coordinate File minimizedsolvatedfolded.arc Instantaneous Values for Frame Saved at 215000 Dynamics Steps Current Time 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minimizedsolvatedfolded.arc Performance: ns/day 43.3799 Wall Time 995852.2132 Steps 250000000 Updates 50000 Time Step 2.0000 Atoms 34246