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

[Lovuit CHEN]

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