[gmx-users] how to generate executable file "g_energy_mpi" ?

[Vinson Leung]

Thanks. It seem to much more clear for me:).
 I have compiled again with -DGMX_MPI=OFF. Now I have only two executable
file ("gmx" and "template") in the bin dir. If I want to generate .xvg file
and I already have .edr file. What is the comand line exactly ?

Vincent

On Thu, Oct 23, 2014 at 8:05 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/23/14 8:03 AM, Vinson Leung wrote:
>
>> But I remove the option "-DGMX_BUILD_MDRUN_ONLY=ON" and can only get
>> "gmx_mpi" and "template". There is no those analysis tools and my Gromacs
>> version is 5.0.2.
>> My build congfiure is like below:
>> =====================================================================
>> export CCDIR=/opt/intel/composer_xe_2013_sp1.2.144/bin/intel64
>> export CMAKE_PREFIX_PATH=/opt/mpich
>> export ZLIB_DIR=/usr
>>
>> ../../cmake-3.0.2/bin/cmake .. \
>> -DBUILD_SHARED_LIBS=OFF \
>> -DGMX_PREFER_STATIC_LIBS=ON \
>> -DGMX_FFT_LIBRARY=mkl \
>> -DCMAKE_INSTALL_PREFIX=/home/vincent/gromacs-5.0.2/build-all \
>> -DGMX_MPI=ON \
>> -DGMX_GPU=OFF \
>> -DGMX_XML=OFF \
>> -DGMX_SOFTWARE_INVSQRT=OFF \
>> -DGMX_SKIP_DEFAULT_CFLAGS=ON \
>> -DCMAKE_EXE_LINKER_FLAGS="-L${ZLIB_DIR}/lib64 -mkl=sequential" \
>> -DCMAKE_CXX_COMPILER="icpc" \
>> -DCMAKE_C_COMPILER="icc" \
>> -DCMAKE_C_FLAGS=" -xAVX -O3 -vec-report1   -fno-alias -g  -DNDEBUG -ip
>> -funroll-all-loops -fimf-domain-exclusion=15  -I${ZLIB_DIR}/include " \
>> -DCMAKE_CXX_FLAGS=" -xAVX -O3 -vec-report1  -fno-alias -g  -DNDEBUG -ip
>> -funroll-all-loops -fimf-domain-exclusion=15 -I${ZLIB_DIR}/include"
>> ======================================================================
>> Is there anything I miss?
>>
>>
> In version 5.0, every Gromacs program is now a module of the gmx binary,
> so g_energy is just a symlink to "gmx energy," which is now the actual
> command. There is no point in compiling anything other than mdrun with MPI
> support, so set -DGMX_MPI=OFF unless doing an mdrun-only build.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
> ==================================================
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