centos 7 on xeon

After fresh installation:

yum update

Install CUDA toolkit and Nvidia driver

yum install kernel-devel  kernel-headers gcc dkms acpid

echo "blacklist nouveau" >> /etc/modprobe.d/blacklist.conf


Edit /etc/sysconfig/grub

Append ‘rd.driver.blacklist=nouveau’ to end of ‘GRUB_CMDLINE_LINUX=”…”‘

grub2-mkconfig -o /boot/grub2/grub.cfg

mv /boot/initramfs-$(uname -r).img /boot/initramfs-$(uname -r)-nouveau.img
dracut /boot/initramfs-$(uname -r).img $(uname -r)

systemctl set-default multi-user.target


systemctl set-default graphical.target


Install Amber

see here for amber installation

Install VMD

Install precompiled version


cd src

sudo make install

Install from source code


Install CHARMM

see here