Error while installing Gromacs 2020.4

User discussions
1

GROMACS version: 2020.4
GROMACS modification: No

Hello, I am trying to install Gromacs 2020.4 on a computer (Linux CentOS) I have access to, remotely, using ssh. I am installing the CPU version, and receive the following error when installing it -

error: use of deleted function ‘std::unique_ptr<_Tp, _Dp>::unique_ptr(const std::unique_ptr<_Tp, _Dp>&) [with _Tp = gmx::StopHandlerBuilder; _Dp = std::default_deletegmx::StopHandlerBuilder]’
using ISimulator::ISimulator;
^~~~~~~~~~
In file included from /opt/gcc/6.1.0/snos/include/g++/memory:81:0,
from /home/gromacs-2020.4/src/gromacs/mdrun/runner.h:48,
from /home/gromacs-2020.4/src/gromacs/mdrun/runner.cpp:46:
/opt/gcc/6.1.0/snos/include/g++/bits/unique_ptr.h:356:7: note: declared here
unique_ptr(const unique_ptr&) = delete;

I am not familiar with any of this, and am very new to installing software on Linux machines. Any help would be highly appreciated. Thank you!

2

Hello,

the oldest gcc we are using in our testing is version 6.5.0. It might be
that 6.1.0 didn’t have all the C++14 features available yet and fails
due to that.

Can you use a more modern toolchain?

Cheers

Paul

3

Hello,

Thanks for the reply. I checked the machine and it had gcc 6.3.0, which seemed to work. Thank you! I (I tried using gcc 8.2.0 first, but the cudatoolkit version was not compatible with that, so had to resort to using gcc 6.3.0). Thank you so much!