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[求助]
mdrun -s topol.tpr 时出错
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mdrun -s topol.tpr 时出错，请问是什么原因？ Steepest Descents: Tolerance (Fmax) = 1.00000e+02 Number of steps = 30000 ------------------------------------------------------- Program mdrun, VERSION 4.0.7 Source code file: nsgrid.c, line: 357 Range checking error: Explanation: During neighborsearching, we assign each particle to a grid based on its coordinates. If your system contains collisions or parameter errors that give particles very high velocities you might end up with some coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot put these on a grid, so this is usually where we detect those errors. Make sure your system is properly energy-minimized and that the potential energy seems reasonable before trying again. Variable ci has value -2147483648. It should have been within [ 0 .. 360 ] |
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2楼2013-03-12 10:18:05