标题: 求助：ORCA做AIMD为什么未达到最大步数就正常退出 [打印本页] 作者Author: djjj148 时间: 2021-1-3 20:54 标题: 求助：ORCA做AIMD为什么未达到最大步数就正常退出 学习sob老师的帖子"使用ORCA做从头算动力学(AIMD)的简单例子"用一个14原子的体系练习了一下，inp文件是用Multiwfn生成的，机器56核，192G内存。设置run 2000结果跑了不到100步就显示"正常退出"。inp和out文件的节选如下： inp：
! B97-3c noautostart miniprint nopop
%maxcore 3000
%pal nprocs 14 end
%md
#restart ifexists # Continue MD by reading [basename].mdrestart if it exists. In this case "initvel" should be commented
#minimize # Do minimization prior to MD simulation
timestep 1.0_fs # This stepsize is very safe
initvel 298.15_K # Assign velocity to atoms according to temperature
thermostat berendsen 298.15_K timecon 30.0_fs # Target temperature and coupling time constant
dump position stride 1 format xyz filename "pos.xyz" # Dump position every "stride" steps
#dump force stride 1 format xyz filename "force.xyz" # Dump force every "stride" steps
#dump velocity stride 1 format xyz filename "vel.xyz" # Dump velocity every "stride" steps
#dump gbw stride 20 filename "wfn" # Dump wavefunction to "wfn[step].gbw" files every "stride" steps
constraint add center 0..13 # Fix center of mass at initial position
run 2000 # Number of MD steps
end
* xyz 0 1