Hi,
Yes, there is currently no such functionality in GPUMD which allows you to
add energy into one group of atoms, without removing energy out from
another group. This should be implemented!
The method you described sounds a good alternative. So you want to make a
restart file and modify the velocities in that file, right? You can
re-scale the velocities to add energy into one group, but be aware that you
may need to take care of momentum conservation. You can check the paper by
Jund and Jullien (https://doi.org/10.1103/PhysRevB.59.13707), or my lecture
notes (http://blog.sciencenet.cn/blog-3102863-1080547.html), for the
explicit formulas. This is important if there is no fixed atoms in your
system, but is not a big problem otherwise.
Zheyong
On Mon, May 27, 2019 at 4:31 AM 1830969 <1830969@xxxxxxxxxxxxx> wrote:
如果我要给某一group内的原子一个能量激励，lammps中是写的这个group的原子原来300K下的速度，受到能量激励后，激励到1000K下的速度。
fix 33 heat_fluse1 temp/rescale 1 ${T_pluse} ${T_pluse} 0.5 1.0
所以在GPUMD里能否通过T=mass*(vx^2+vy^2+vz^2)*v_Mu*1e4/(3.0*v_Kb)，然后修改xyz.in
里此group的Vx,Vy,Vz来实现？
俞崔前1830969
1830969@xxxxxxxxxxxxx
<https://maas.mail.163.com/dashi-web-extend/html/proSignature.html?ftlId=1&name=1830969&uid=1830969%40tongji.edu.cn&iconUrl=https%3A%2F%2Fmail-online.nosdn.127.net%2Fqiyelogo%2FdefaultAvatar.png&items=%5B%221830969%40tongji.edu.cn%22%5D&logoUrl=https%3A%2F%2Fmail-online.nosdn.127.net%2Fqiyeicon%2F38276280dee508c6f6bfd066abd8a133.png>
签名由 网易邮箱大师 <https://mail.163.com/dashi/dlpro.html?from=mail81> 定制
