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

[Vinson Leung]

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?

Vincent

On Thu, Oct 23, 2014 at 7:50 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/23/14 7:48 AM, Vinson Leung wrote:
>
>> and how can I get those analysis tools?
>>
>>
> http://www.gromacs.org/Documentation/Installation_Instructions
>
> Everything gets built by default unless you use -DGMX_BUILD_MDRUN_ONLY=ON
>
> -Justin
>
>
>  On Thu, Oct 23, 2014 at 7:31 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>>
>>
>>>
>>> On 10/23/14 6:37 AM, Vinson Leung wrote:
>>>
>>>  Hi everyone.
>>>> I am new to Gromacs and have some question in the building part. I can
>>>> only
>>>> genarate "mdrun_mpi" when set the DGMX_BUILD_MDRUN_ONLY to ON and when I
>>>> set it to OFF, it can only produce "gmx_mpi" and "template" in the bin
>>>> directory. What is the different between "mdrun_mpi" and "gmx_mpi" ?
>>>> Another question, I want to produce .xvg file to do some analysis and
>>>> have
>>>> to use  "g_energy_mpi" to read the .edr file, so how can I generate
>>>> "g_energy_mpi" ?
>>>> Thanks:)
>>>>
>>>>
>>>>  The only program that benefits from MPI is mdrun.  None of the analysis
>>> tools are parallelized via MPI.
>>>
>>> -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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> --
> ==================================================
>
> 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
>
> ==================================================
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
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>
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