求助 ORCA 6.0.0 AIMD出错

zmeeyhnn

orca 5.0.4使用Manage_Region active Define 设置活动原子范围 可以进行计算
换用orca 6.0.0后设置Manage_Region active Define 和 constraint add center 0..125 都会一开始就报错，报错如下
输入文件中删掉这两行就可以开始计算了

请问各位老师是什么原因？我自己搜的是跟动态库有关？需要修改代码？但不知道如何操作
orca6.0.0中想要跑AIMD时限制边缘原子活动有其他办法吗？

输入文件：
! B97-3c noautostart miniprint nopop
%maxcore  10000
%pal nprocs   10 end
%md
Manage_Region active Define 0..53,120..125
timestep 1.0_fs  # This stepsize is safe at several hundreds of Kelvin
initvel 298.15_K no_overwrite # Assign velocity according to temperature for atoms whose velocities are not available
thermostat CSVR 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
constraint add center 0..125
run 2000 CenterCOM # Number of MD steps. Remove motion of center of mass
#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
#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


end
* xyz   0   1

wxyhgk

能不能给一下输出文件

sobereva

5.0能跑就说明是6.0.0的bug
6.0.0在动力学方面的功能并没做什么更新，没必要必须用6.0.0