![Diff](/lib/images/diff.png)
Approvals: 0/1
This is an old revision of the document!
GROMACS 5.0.1
Installation VSC-1 (MPI-parallel)
1. Make sure we use a recent version of the Intel MPI toolchain
mpi-selector --query mpi-selector --list ... in case mpi-selector --set intel_mpi_intel64-4.1.1.036 exit relogin
2. Here the focus is on the standard MPI implementation; Instructions-Cmake A separate directory is needed for building usually “held parallel” to the actual installation directory. At first, download the source
mpi-selector --query mpi-selector --list ... in case mpi-selector --set intel_mpi_intel64-4.1.1.036 exit relogin
GROMACS with gpu support
up to version 4.5.x openmm is needed for gpu support. For versions from 4.6.x on gpu support is included in gromaces source already.
On VSC-1 Gromacs was built with this cmake command (specifying mpiiccc and mpiicpc did not work here, -DGMX_MPI=ON is enough for compiling with MPI support):
CC=icc CXX=icpc /opt/sw/cmake/2.8.11/bin/cmake -DGMX_GPU=ON -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=/opt/sw/gromacs/4.6.5_gpu -DFFTWF_LIBRARY=/opt/sw/fftw/3.3.3_sp/lib/libfftw3f.so -DFFTWF_INCLUDE_DIR=/opt/sw/fftw/3.3.3_sp/include ..
There might be a problem coming from CUDA, where the intel compiler version is checked. In this case uncomment this part in the /opt/sw/cuda-5.5/include/host_config.h file
//#if defined(__ICC) //#if !(__INTEL_COMPILER == 9999 && __INTEL_COMPILER_BUILD_DATE == 20110811) || !defined(__GNUC__) || !defined(__LP64__) //#error -- unsupported ICC configuration! Only ICC 12.1 on Linux x86_64 is supported! //#endif /* !(__INTEL_COMPILER == 9999 && __INTEL_COMPILER_BUILD_DATE == 20110811) || !__GNUC__ || !__LP64__ */ //#endif /* __ICC */