[gmx-users] Errors while trying to install GROMACS-2018

[Szilárd Páll]

Hi,

This is likely an issue with the combination of gcc and CUDA versions you
are using. What are these versions? Can you install the latest CUDA (or at
least recent) and see if it solves the issue?

Cheers,
--
Szilárd


On Wed, Aug 8, 2018 at 8:00 PM Lovuit CHEN <lovuitchen at outlook.com> wrote:

> Hi everyone,
>
>
> I got the following errors while trying to install GROMACS-2018 version:
>
>
>
> #-----------------------------------------------------------------------------------------------------------------------------------
>
> [  3%] Building C object
> src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o
> [  3%] Built target tng_io_obj
> [  3%] Generating baseversion-gen.c
> [  3%] Building NVCC (Device) object
> src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/libgromacs_generated_nbnxn_cuda.cu.o
> [  3%] Building NVCC (Device) object
> src/gromacs/CMakeFiles/libgromacs.dir/mdlib/nbnxn_cuda/libgromacs_generated_nbnxn_cuda_data_mgmt.cu.o
> [  3%] Building NVCC (Device) object
> src/gromacs/CMakeFiles/libgromacs.dir/ewald/libgromacs_generated_pme-timings.cu.o
> /usr/include/c++/5/bits/stl_tree.h(1440): error: identifier "_Compare" is
> undefined
>
> 1 error detected in the compilation of
> "/tmp/tmpxft_00002256_00000000-22_pme-timings.compute_52.cpp1.ii".
> CMake Error at libgromacs_generated_pme-timings.cu.o.cmake:266 (message):
>   Error generating file
>
> /home/lovuit/Downloads/gromacs-2018/build/src/gromacs/CMakeFiles/libgromacs.dir/ewald/./libgromacs_generated_pme-timings.cu.o
>
>
> src/gromacs/CMakeFiles/libgromacs.dir/build.make:77: recipe for target
> 'src/gromacs/CMakeFiles/libgromacs.dir/ewald/libgromacs_generated_pme-timings.cu.o'
> failed
> make[2]: ***
> [src/gromacs/CMakeFiles/libgromacs.dir/ewald/libgromacs_generated_pme-timings.cu.o]
> Error 1
> CMakeFiles/Makefile2:2651: recipe for target
> 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed
> make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
> Makefile:160: recipe for target 'all' failed
> make: *** [all] Error 2
>
> ##-----------------------------------------------------------------------------------------------------------------------------------
>
>
> I downloaded the zip file from:
> http://manual.gromacs.org/documentation/2018/download.html
>
> and do
>
> tar xfz gromacs-2018.tar.gz
> cd gromacs-2018
> mkdir build
> cd build
> cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
> make
>
> as instructed on:
> http://manual.gromacs.org/documentation/2018/install-guide/index.html
>
> Does the make look for Cuda installation/library? I do have Nvidia Geforce
> GTX on my laptop (but I am not sure if I have Cuda installed correctly or
> not), and I am run Ubuntu 16.04.
>
> So what does the errors mean? What should I do in order to install
> successfully?
>
>
> Thank you so much for helping.
>
> Lovuit
>
>
>
>
>
>
> --
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