[gmx-users] installation error gromacs-imd

[Kutzner, Carsten]

> On 09 Jun 2016, at 09:33, Andrian Saputra <andrian.chem at gmail.com> wrote:
> 
> Hi,,
> 
> Ya i hve tried to install version 5.0 and all compilation is ok... but i
> familiar with version 4.5, 4.6... version 5.0 need some changes in mdp
> file...
But isn't this the master version of GROMACS that you tried to compile?
For that version you will probably have to do some more adaptations of
your .mdp file.

There is no IMD for 4.5 and 4.6, you will need to use 5.0 or later.

Carsten

> 
> Do you have idea about the error ??
> 
> Thank you
> Pada tanggal 9 Jun 2016 14.16, "Kutzner, Carsten" <ckutzne at gwdg.de> menulis:
> 
>> Hi,
>> 
>> the error message you see has nothing to do with IMD. Have you tried
>> to install a Gromacs 5.0 or 5.1 or 2016 version? These should all
>> work out of the box with IMD.
>> 
>> Best,
>>  Carsten
>> 
>> 
>>> On 09 Jun 2016, at 04:35, Andrian Saputra <andrian.chem at gmail.com>
>> wrote:
>>> 
>>> Dear gromacs users
>>> 
>>> i was trying to install gromacs-imd that was developed by Martin Hoefling
>>> http://www.mpibpc.mpg.de/grubmueller/interactivemd
>>> 
>>> all configuration is ok with this command:
>>> 
>>> CC=$HOME/software/openmpi/bin/mpicc
>>> CXX=$HOME/software/openmpi/bin/mpicxx
>>> F77=$HOME/software/openmpi/bin/mpif77
>>> F90=$HOME/software/openmpi/bin/mpif90
>>> CMAKE_PREFIX_PATH=$HOME/software/fftw-3.3/build:$HOME/software/openmpi
>>> 
>> CMAKE_LIBRARY_PATH=$HOME/software/fftw-3.3/build/lib:$HOME/software/openmpi/lib
>>> 
>>> 
>> CMAKE_INCLUDE_PATH=$HOME/software/fftw-3.3/build/include:$HOME/software/openmpi/include
>>> 
>>> cmake .. -DGMX_MPI=ON -DGMX_DOUBLE=ON
>>> -DCMAKE_INSTALL_PREFIX=$HOME/software/gromacs -DGMX_INTERNAL_BOOST=ON
>>> -DGMX_QMMM_PROGRAM=ORCA
>>> -DFFTW_LIBRARY=$HOME/software/fftw-3.3/build/lib/libfftw3.a -Wno-dev
>>> 
>>> after i execute sudo make -j4, i got this error message:
>>> 
>>> 
>> /home/pkimia/software/gromacs-master-imd/src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/kernelutil_x86_avx_256_double.h:332:30:
>>> error: incompatible type for argument 1 of ‘gmx_mm256_set_m128’
>>>    *z3 = gmx_mm256_set_m128(tz,tz);
>>> .
>>> .
>>> .
>>> .bla bla bla...
>>> src/gromacs/CMakeFiles/libgromacs.dir/build.make:8774: recipe for target
>>> 
>> 'src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o'
>>> failed
>>> make[2]: ***
>>> 
>> [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o]
>>> Error 1
>>> CMakeFiles/Makefile2:1586: recipe for target
>>> 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed
>>> make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
>>> Makefile:160: recipe for target 'all' failed
>>> make: *** [all] Error 2
>>> 
>>> 
>>> anyone can suggest me to solve this errro ? thank you so much
>>> --
>>> --
>>> Gromacs Users mailing list
>>> 
>>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>> posting!
>>> 
>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>> 
>>> * For (un)subscribe requests visit
>>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to gmx-users-request at gromacs.org.
>> 
>> --
>> Gromacs Users mailing list
>> 
>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>> posting!
>> 
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>> 
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to gmx-users-request at gromacs.org.
> -- 
> Gromacs Users mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.