Category, Applications/Engineering. Homepage, License, GPLv2+. Download size, 315.89 KB. Installed size, 1.73 MB. Installation instructions for GROMACS using CMake can be found here. Using autoconf After installing and necessary prerequisites (e.g. FFTW or MPI), you are ready to install GROMACS.
GROMACS is a versatile and extremely well optimized package to performmolecular dynamics computer simulations and subsequent trajectory analysis.It is developed for bio-molecules like proteins, but the extremely highperformance means it is used also in several other field like polymer chemistryand solid state physics.This package provides single and double precision binaries.The documentation is in the package gromacs-common.mdrun has been compiled with thread parallellization, so it runs in parallelon shared memory systems. If you want to run on a cluster, you probably wantto install one of the MPI parallellized packages.N.B. All binaries have names starting with g, for example mdrun has beenrenamed to gmdrun. Alternatives PackageVersionRepositoryAllAllRequires NameValue/usr/bin/perl-= 2018.8-1.el7= 2018.8-1.el7-Provides NameValuegromacs= 2018.8-1.el7gromacs(x86-64)= 2018.8-1.el7Obsoletes NameValue.
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>?
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>?