I have installed gcc 5.3 in centOS version 6.9

i am trying to install gromacs 2016.3 and in make check command i am ettin following error.

22% tests passed, 21 tests failed out of 27

Label Time Summary:
GTest = 0.02 sec (18 tests)
IntegrationTest = 0.00 sec (2 tests)
MpiIntegrationTest = 0.00 sec (1 test)
UnitTest = 0.02 sec (18 tests)

Total Test time (real) = 0.82 sec

The following tests FAILED:
1 - TestUtilsUnitTests (Failed)
2 - MdlibUnitTest (Failed)
3 - CommandLineUnitTests (Failed)
4 - FFTUnitTests (Failed)
5 - HardwareUnitTests (Failed)
6 - MathUnitTests (Failed)
7 - OnlineHelpUnitTests (Failed)
8 - OptionsUnitTests (Failed)
9 - RandomUnitTests (Failed)
10 - UtilityUnitTests (Failed)
11 - FileIOTests (Failed)
12 - PullTest (Failed)
13 - SimdUnitTests (Failed)
14 - LegacyToolsTests (Failed)
15 - GmxPreprocessTests (Failed)
16 - CorrelationsTest (Failed)
17 - AnalysisDataUnitTests (Failed)
18 - SelectionUnitTests (Failed)
19 - TrajectoryAnalysisUnitTests (Failed)
20 - MdrunTests (Failed)
21 - MdrunMpiTests (Failed)
Errors while running CTest
make[3]: *** [CMakeFiles/run-ctest] Error 8
make[2]: *** [CMakeFiles/run-ctest.dir/all] Error 2
make[1]: *** [CMakeFiles/check.dir/rule] Error 2
make: *** [check] Error 2

I am advised that I am running in different environment from the one which i have compiled. How do i over come it>?

How did you install gromacs? You mention compiling it in your last paragraph. Did you compile it on this system where you are running it?

Note that there are instructions how to install it referenced on their web page, http://manual.gromacs.org/documentat...6.3/index.html, and also this type of package usually does require you to build it from source because it is performing a high amount of advanced math computations, therefore it is important to have the software understand the system's capabilities when it gets installed.

I am on CentOS 6.9 version loaded with GCC version 5.3.

I use the following commands to install Gromacs

tar xfz gromacs-2016.3.tar.gz
cd gromacs-2016.3
mkdir build
cd build
CC=gcc53 CXX=g++53 cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
make
make check

"Here i get errors"

make install


MY GCC details



[root@mqml Desktop]# rpm -qa gcc53-c++
gcc53-c++-5.3.0-1.el6.x86_64

[root@mqml Desktop]# which gcc53
/usr/bin/gcc53

[root@mqml Desktop]# which g++53
/usr/bin/g++53

[root@mqml Desktop]# gcc53 -v
Using built-in specs.
COLLECT_GCC=gcc53
COLLECT_LTO_WRAPPER=/usr/local/gcc53/libexec/gcc/x86_64-unknown-linux-gnu/5.3.0/lto-wrapper
Target: x86_64-unknown-linux-gnu
Configured with: ../gcc-5.3.0/configure --prefix=/usr/local/gcc53 --program-suffix=53 --enable-languages=c,c++ --with-system-zlib --disable-multilib
Thread model: posix
gcc version 5.3.0 (GCC)

[root@mqml Desktop]# g++53 -v
Using built-in specs.
COLLECT_GCC=g++53
COLLECT_LTO_WRAPPER=/usr/local/gcc53/libexec/gcc/x86_64-unknown-linux-gnu/5.3.0/lto-wrapper
Target: x86_64-unknown-linux-gnu
Configured with: ../gcc-5.3.0/configure --prefix=/usr/local/gcc53 --program-suffix=53 --enable-languages=c,c++ --with-system-zlib --disable-multilib
Thread model: posix
gcc version 5.3.0 (GCC)

I have installed devtoolset-4.0 and still I receive the same errors. How do I check the present version of devtoolset?

I have followed the following commands to install devtoolset.

sudo yum install centos-release-scl
sudo yum-config-manager --enable rhel-server-rhscl-7-rpms
sudo yum install devtoolset-4
scl enable devtoolset-4 bash