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ÇëÎÊÏÂÃæÕâ¶ÎÓ¢ÎÄÀïµÄ¡° the volume is effectively infinity¡±ÔõôÀí½â£¬Äܽâ´ðÒ»ÏÂÂ𣿠the value that LAMMPS computes as pressure under non-periodic boundary conditions has no meaning. please see the formula, how pressure is computed here: http://lammps.sandia.gov/doc/compute_pressure.html under non-periodic boundaries, the volume is effectively infinity and doesn't change. what LAMMPS uses as volume of the simulation cell is truncated completely arbitrarily for technical and convenience reasons. thus if you correct for this arbitrary truncation, the pressure *must* be zero by definition, since any finite number divided by infinity results in zero. |
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2Â¥2019-03-08 11:17:10
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4Â¥2019-03-08 20:31:39
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