after cmake step I got this: CMake Warning: Manually-specified variables were not used by the project:
BUILD_SHARED_EXE GMX_BUILD_SHARED_EXE GMX_FORCE_CXX MPI_LIBRARY my cmake was this: cmake ../ -DFFTWF_INCLUDE_DIR=/opt/fftw/3.3.4.0/abudhabi/include -DFFTWF_LIBRARY=/opt/fftw/3.3.4.0/abudhabi/lib/libfftw3f.a -DMPI_LIBRARY="/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/lib/libmpich.a;/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/lib/libfmpich_gnu_49.a;/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/lib/libmpl.a;/opt/cray/pmi/default/lib64/libpmi.a;/opt/cray/rca/default/lib64/librca.a;/opt/gcc/4.9.2/snos/lib64/libgfortran.a;/opt/gcc/4.9.2/snos/lib64/libstdc++.a;/opt/cray/alps/default/lib64/libalpslli.a;/opt/cray/alps/default/lib64/libalpsutil.a;/opt/gcc/4.9.2/snos/lib64/libgomp.a;/opt/gcc/4.9.2/snos/lib64/libquadmath.a;/opt/cray/ugni/default/lib64/libugni.a;/opt/cray/udreg/default/lib64/libudreg.a;/opt/cray/xpmem/default/lib64/libxpmem.a;/opt/cray/wlm_detect/default/lib64/libwlm_detect.a;/lib64/libdl.so.2" -DMPI_INCLUDE_PATH="/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/include" -DCMAKE_CXX_COMPILER=CC -DCMAKE_C_COMPILER=cc -DGMX_FORCE_CXX=ON -DGMX_DOUBLE=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_GPU=OFF -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=/lustre/beagle2/ams/new/gromacs/gromacs-5.0.4/build -DGMX_X11=OFF -DGMX_BLAS_USER=/lustre/beagle2/ams/new/gromacs/lib/libblas.a -DGMX_LAPACK_USER=/lustre/beagle2/ams/new/gromacs/lib/liblapack.a -DCMAKE_SKIP_RPATH=ON -DBUILD_SHARED_EXE=OFF -DGMX_BUILD_SHARED_EXE=OFF can you please let me know what I am doing wrong? On Fri, Oct 23, 2015 at 12:06 PM, Mark Abraham <mark.j.abra...@gmail.com> wrote: > Hi, > > I don't know what's going to work. Every machine is precious individual > snowflake. Try it :-) > > Mark > > On Fri, Oct 23, 2015 at 7:04 PM Ana Marija <sokovic.anamar...@gmail.com> > wrote: > >> thanks, I do I need to set? >> >> export CFLAGS="-static" >> export CXXFLAGS="-static" >> >> before cmake step? >> >> On Fri, Oct 23, 2015 at 12:03 PM, Mark Abraham <mark.j.abra...@gmail.com> >> wrote: >> >>> Hi, >>> >>> I think -DGMX_BUILD_SHARED_EXE=off is supposed to handle this - see >>> http://www.gromacs.org/Documentation/Installation_Instructions_5.0#static-linking. >>> Or there are environment variables you can set that force the Cray tools to >>> do dynamic vs static linking - check your local docs. >>> >>> As you can see on that Redmine, we're trying to get Cray to be useful >>> solving these problems in a general way, but progress is slow :-( >>> >>> Mark >>> >>> On Fri, Oct 23, 2015 at 6:17 PM Ana Marija <sokovic.anamar...@gmail.com> >>> wrote: >>> >>>> or should I do just this before cmake step? >>>> >>>> export CFLAGS="-static" >>>> export CXXFLAGS="-static" >>>> >>>> >>>> >>>> On Fri, Oct 23, 2015 at 11:12 AM, Ana Marija < >>>> sokovic.anamar...@gmail.com> wrote: >>>> >>>>> the above was reported here as a bug, but I am not sure where and how >>>>> should I put this flag: CFLAGS=CXXFLAGS=-static >>>>> >>>>> http://redmine.gromacs.org/issues/1641 >>>>> >>>>> does is just go under cmake like: -DCFLAGS=CXXFLAGS=-static or? >>>>> >>>>> On Fri, Oct 23, 2015 at 10:51 AM, Ana Marija < >>>>> sokovic.anamar...@gmail.com> wrote: >>>>> >>>>>> HI Everybody, >>>>>> >>>>>> I got cmake/3.3.2 installed so I decided to install gromacs 5.0.4 >>>>>> with plumed 2.2.0 >>>>>> >>>>>> but I got this error during "make" step of gromacs: >>>>>> >>>>>> 100%] Linking CXX executable ../../bin/gmx_mpi >>>>>> /usr/lib/../lib64/librt.a(clock_gettime.o): In function >>>>>> `hp_timing_gettime': >>>>>> /usr/src/packages/BUILD/glibc-2.11.3/rt/../sysdeps/unix/clock_gettime.c:65: >>>>>> undefined reference to `_dl_cpuclock_offset' >>>>>> collect2: error: ld returned 1 exit status >>>>>> make[2]: *** [bin/gmx_mpi] Error 1 >>>>>> make[1]: *** [src/programs/CMakeFiles/gmx.dir/all] Error 2 >>>>>> >>>>>> my recipe is bellow and I am doing this on Cray XE6 machine, please >>>>>> let me know what I can be doing wrong: >>>>>> >>>>>> module swap PrgEnv-cray PrgEnv-gnu >>>>>> module load fftw/3.3.4.0 >>>>>> module load cray-mpich/7.0.5 >>>>>> module load gsl/1.15 >>>>>> module load cmake >>>>>> #in /lustre/beagle2/ams/new/gromacs make directory lib2 >>>>>> >>>>>> mkdir lib2 >>>>>> >>>>>> ams@login1:/lustre/beagle2/ams/lib2>ln -s >>>>>> /opt/cray/libsci/13.0.1/GNU/49/abudhabi/lib/libsci_gnu.a libblas.a >>>>>> ams@login1:/lustre/beagle2/ams/lib2>ln -s >>>>>> /opt/cray/libsci/13.0.1/GNU/49/abudhabi/lib/libsci_gnu.a liblapack.a >>>>>> >>>>>> #download it from here: http://www.plumed-code.org/get-it >>>>>> tar zxvf plumed-2.2.0.tgz >>>>>> cd plumed-2.2.0 >>>>>> >>>>>> ./configure CC=cc CXX=CC F77=ftn >>>>>> LDFLAGS="-L/lustre/beagle2/ams/new/gromacs/lib2" >>>>>> --prefix=/lustre/beagle2/ams/new/gromacs/plumed-2.2.0 --enable-mpi >>>>>> --disable-basic-warnings --disable-openmp >>>>>> >>>>>> <strong>###Makefile.conf should look like this, if not please delete >>>>>> all extra stuff before proceeding to make step</strong> >>>>>> CC=cc >>>>>> FC=gfortran >>>>>> LDF90=gfortran >>>>>> CFLAGS=-g -O2 -fPIC >>>>>> CXX=CC >>>>>> CXXFLAGS=-O -fPIC >>>>>> CXXFLAGS_NOOPENMP=-O -fPIC >>>>>> CPPFLAGS= -DPACKAGE_NAME=\"PLUMED\" -DPACKAGE_TARNAME=\"plumed\" >>>>>> -DPACKAGE_VERSION=\"2\" -DPACKAGE_STRING=\"PLUMED\ 2\" >>>>>> -DPACKAGE_BUGREPORT=\"\" -DPACKAGE_URL=\"\" -DSTDC_HEADERS=1 >>>>>> -DHAVE_SYS_TYPES_H=1 -DHAVE_SYS_STAT_H=1 -DHAVE_STDLIB_H=1 >>>>>> -DHAVE_STRING_H=1 -DHAVE_MEMORY_H=1 -DHAVE_STRINGS_H=1 >>>>>> -DHAVE_INTTYPES_H=1 >>>>>> -DHAVE_STDINT_H=1 -DHAVE_UNISTD_H=1 -D__PLUMED_HAS_EXTERNAL_BLAS=1 >>>>>> -D__PLUMED_HAS_EXTERNAL_LAPACK=1 -D__PLUMED_HAS_MOLFILE_PLUGINS=1 >>>>>> -D__PLUMED_HAS_MPI=1 -D__PLUMED_HAS_CLOCK_GETTIME=1 >>>>>> -D__PLUMED_HAS_GETTIMEOFDAY=1 -D__PLUMED_HAS_READDIR_R=1 >>>>>> -D__PLUMED_HAS_CREGEX=1 -D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_HAS_EXECINFO=1 >>>>>> -D__PLUMED_HAS_ZLIB=1 -DNDEBUG=1 -D_REENTRANT=1 >>>>>> LDFLAGS= >>>>>> DYNAMIC_LIBS=-lstdc++ -lz -ldl -L/lustre/beagle2/ams/new/gromacs/lib2 >>>>>> LIBS=-ldl >>>>>> SOEXT= >>>>>> LD=CC >>>>>> LDSO=CC -shared >>>>>> GCCDEP=CC >>>>>> prefix=/lustre/beagle2/ams/new/gromacs/plumed-2.2.0 >>>>>> program_transform_name=s,x,x, >>>>>> program_can_run_mpi=yes >>>>>> program_can_run=yes >>>>>> LD_RO=ld -r -o >>>>>> exec_prefix=${prefix} >>>>>> bindir=${exec_prefix}/bin >>>>>> libdir=${exec_prefix}/lib >>>>>> includedir=${prefix}/include >>>>>> datarootdir=${prefix}/share >>>>>> datadir=${datarootdir} >>>>>> docdir=${datarootdir}/doc/plumed >>>>>> htmldir=${docdir} >>>>>> program_name=plumed >>>>>> ### >>>>>> >>>>>> make >>>>>> make install >>>>>> >>>>>> export PATH=/lustre/beagle2/ams/new/gromacs/plumed-2.2.0/bin:$PATH >>>>>> >>>>>> #1. Make a directory for modulefiles (e.g. >>>>>> /lustre/beagle2/ams/new/modulefiles/) >>>>>> #2. Copy file: cp >>>>>> /lustre/beagle2/ams/new/gromacs/plumed-2.2.0/lib/plumed/modulefile >>>>>> /lustre/beagle2/ams/new/modulefiles/plumed/2.2.0/ >>>>>> #3. type "module use /lustre/beagle2/ams/new/modulefiles/" >>>>>> #4. type "module load plumed/2.2.0" >>>>>> >>>>>> export PATH=/lustre/beagle2/ams/new/gromacs/plumed-2.2.0/bin:$PATH >>>>>> module use /lustre/beagle2/ams/new/modulefiles/ >>>>>> module load plumed/2.2.0 >>>>>> >>>>>> ### instal gromacs-5.0.4 >>>>>> wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-5.0.4.tar.gz >>>>>> tar zxvf gromacs-5.0.4.tar.gz >>>>>> cd gromacs-5.0.4/ >>>>>> ams@login1:/lustre/beagle2/ams/new/gromacs/gromacs-5.0.4>plumed-patch >>>>>> -p --static >>>>>> >>>>>> >>>>>> PLUMED patching tool >>>>>> >>>>>> 1) amber14 4) gromacs-5.0.4 7) namd-2.8 >>>>>> 2) gromacs-4.5.7 5) gromacs-5.1.0 8) namd-2.9 >>>>>> 3) gromacs-4.6.7 6) lammps-6Apr13 9) qespresso-5.0.2 >>>>>> >>>>>> Choose the best matching code/version:4 >>>>>> >>>>>> mkdir build >>>>>> cd build >>>>>> >>>>>> >>>>>> export BUILD_WITH_INSTALL_RPATH=TRUE >>>>>> export INSTALL_RPATH="" >>>>>> export SKIP_BUILD_RPATH=TRUE >>>>>> export >>>>>> CMAKE_LIBRARY_PATH="/lustre/beagle2/ams/new/gromacs/lib:$CMAKE_LIBRARY_PATH" >>>>>> >>>>>> #in /lustre/beagle2/ams/new/gromacs make directory lib >>>>>> >>>>>> ams@login1:/lustre/beagle2/ams/new/gromacs/lib>ln -s >>>>>> /opt/cray/libsci/13.0.1/GNU/49/abudhabi/lib/libsci_gnu.a libblas.a >>>>>> ams@login1:/lustre/beagle2/ams/new/gromacs/lib>ln -s >>>>>> /opt/cray/libsci/13.0.1/GNU/49/abudhabi/lib/libsci_gnu.a liblapack.a >>>>>> >>>>>> cd /lustre/beagle2/ams/new/gromacs/gromacs-5.0.4/build >>>>>> >>>>>> cmake ../ -DFFTWF_INCLUDE_DIR=/opt/fftw/3.3.4.0/abudhabi/include >>>>>> -DFFTWF_LIBRARY=/opt/fftw/3.3.4.0/abudhabi/lib/libfftw3f.a >>>>>> -DMPI_LIBRARY="/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/lib/libmpich.a;/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/lib/libfmpich_gnu_49.a;/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/lib/libmpl.a;/opt/cray/pmi/default/lib64/libpmi.a;/opt/cray/rca/default/lib64/librca.a;/opt/gcc/4.9.2/snos/lib64/libgfortran.a;/opt/gcc/4.9.2/snos/lib64/libstdc++.a;/opt/cray/alps/default/lib64/libalpslli.a;/opt/cray/alps/default/lib64/libalpsutil.a;/opt/gcc/4.9.2/snos/lib64/libgomp.a;/opt/gcc/4.9.2/snos/lib64/libquadmath.a;/opt/cray/ugni/default/lib64/libugni.a;/opt/cray/udreg/default/lib64/libudreg.a;/opt/cray/xpmem/default/lib64/libxpmem.a;/opt/cray/wlm_detect/default/lib64/libwlm_detect.a;/lib64/libdl.so.2" >>>>>> -DMPI_INCLUDE_PATH="/opt/cray/mpt/7.0.5/gni/mpich2-gnu/49/include" >>>>>> -DCMAKE_CXX_COMPILER=CC -DCMAKE_C_COMPILER=cc -DGMX_FORCE_CXX=ON >>>>>> -DGMX_DOUBLE=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_GPU=OFF -DGMX_MPI=ON >>>>>> -DCMAKE_INSTALL_PREFIX=/lustre/beagle2/ams/new/gromacs/gromacs-5.0.4/build >>>>>> -DGMX_X11=OFF >>>>>> -DGMX_BLAS_USER=/lustre/beagle2/ams/new/gromacs/lib/libblas.a >>>>>> -DGMX_LAPACK_USER=/lustre/beagle2/ams/new/gromacs/lib/liblapack.a >>>>>> -DCMAKE_SKIP_RPATH=ON >>>>>> >>>>>> >>>>>> make >>>>>> make install >>>>>> >>>>>> >>>>>> >>>>>> On Thu, Oct 22, 2015 at 12:27 PM, Ana Marija < >>>>>> sokovic.anamar...@gmail.com> wrote: >>>>>> >>>>>>> Thanks everybody for all your help! >>>>>>> >>>>>>> On Thu, Oct 22, 2015 at 12:20 PM, Mark Abraham < >>>>>>> mark.j.abra...@gmail.com> wrote: >>>>>>> >>>>>>>> Hi, >>>>>>>> >>>>>>>> On Thu, Oct 22, 2015 at 6:58 PM Ana Marija < >>>>>>>> sokovic.anamar...@gmail.com> wrote: >>>>>>>> >>>>>>>>> I just tried to install it with: >>>>>>>>> cmake ../ -DFFTWF_INCLUDE_DIR=/opt/fftw/3.3.4.0/abudhabi/include >>>>>>>>> -DFFTWF_LIBRARY=/opt/fftw/3.3.4.0/abudhabi/lib/libfftw3f.a >>>>>>>>> -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILER=gcc -DGMX_DOUBLE=OFF >>>>>>>>> -DGMX_GPU=OFF -DGMX_MPI=OFF >>>>>>>>> -DCMAKE_INSTALL_PREFIX=/lustre/beagle2/ams/gro/gromacs-4.6.7/build >>>>>>>>> -DGMX_X11=OFF >>>>>>>>> >>>>>>>>> but the error is the same as above. >>>>>>>>> >>>>>>>> >>>>>>>> It can't be if you've done it properly. Use a new, empty build >>>>>>>> directory. >>>>>>>> >>>>>>>> >>>>>>>>> My goal with this installation (without cross compiler) was to use >>>>>>>>> it to generate input files and than use another installation of >>>>>>>>> gromacs >>>>>>>>> compiled with cross compilers to complete the run. Where I would use >>>>>>>>> the >>>>>>>>> same version of gromacs in both cases, 4.6.7. Can you please confirm >>>>>>>>> me >>>>>>>>> that this is acceptable approach? >>>>>>>>> >>>>>>>> >>>>>>>> Yes, but needlessly complex. You can run grompp anywhere, copy the >>>>>>>> file to the Cray, and use the resulting .tpr on the compute nodes, >>>>>>>> like I >>>>>>>> said a while ago. >>>>>>>> >>>>>>>> >>>>>>>>> The reason why I can't use newer version of gromacs is that I only >>>>>>>>> have cmake 2.8.4 on this machine and it is impossible to install newer >>>>>>>>> version of cmake because it is tied to gnu version we got from Cray >>>>>>>>> etc. >>>>>>>>> >>>>>>>> >>>>>>>> Perhaps Cray supplied a cmake, but it doesn't run on the compute >>>>>>>> nodes, and has nothing at all to do with the back end compilers, and >>>>>>>> your >>>>>>>> system admins can and should be willing to download and install a more >>>>>>>> recent cmake for you and everybody else :-) >>>>>>>> >>>>>>>> Mark >>>>>>>> >>>>>>>> >>>>>>>>> On Thu, Oct 22, 2015 at 11:51 AM, Szilárd Páll < >>>>>>>>> sin.pec...@gmail.com> wrote: >>>>>>>>> >>>>>>>>>> On Thu, Oct 22, 2015 at 6:34 PM, Ana Marija < >>>>>>>>>> sokovic.anamar...@gmail.com> wrote: >>>>>>>>>> >>>>>>>>>>> I installed it via: >>>>>>>>>>> cmake ../ -DFFTWF_INCLUDE_DIR=/opt/fftw/3.3.4.0/abudhabi/include >>>>>>>>>>> -DFFTWF_LIBRARY=/opt/fftw/3.3.4.0/abudhabi/lib/libfftw3f.a >>>>>>>>>>> -DCMAKE_CXX_COMPILER=g++ -DCMAKE_C_COMPILER=gcc -DGMX_DOUBLE=OFF >>>>>>>>>>> -DGMX_PREFER_STATIC_LIBS=ON -DGMX_GPU=OFF -DGMX_MPI=OFF >>>>>>>>>>> -DCMAKE_INSTALL_PREFIX=/lustre/beagle2/ams/gro/gromacs-4.6.7/build >>>>>>>>>>> -DGMX_X11=OFF -DCMAKE_SKIP_RPATH=ON >>>>>>>>>>> >>>>>>>>>>> then I was running it on login nodes via: >>>>>>>>>>> >>>>>>>>>>> /lustre/beagle2/ams/gro/gromacs-4.6.7/build/bin/grompp -f >>>>>>>>>>> /lustre/beagle2/ruisun/MYCO/Set-1/input/grompp.mdp -c >>>>>>>>>>> /lustre/beagle2/ruisun/MYCO/Set-1/input/initial.gro -p >>>>>>>>>>> /lustre/beagle2/ruisun/MYCO/Set-1/input/topol.top -n >>>>>>>>>>> /lustre/beagle2/ruisun/MYCO/Set-1/input/index.ndx -o ttmeta1.tpr >>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> but I didn't get .tpr file, and output was this: >>>>>>>>>>> Back Off! I just backed up mdout.mdp to ./#mdout.mdp.2# >>>>>>>>>>> Generated 1081 of the 1081 non-bonded parameter combinations >>>>>>>>>>> Generating 1-4 interactions: fudge = 0.5 >>>>>>>>>>> Generated 994 of the 1081 1-4 parameter combinations >>>>>>>>>>> >>>>>>>>>>> ------------------------------------------------------- >>>>>>>>>>> Program grompp, VERSION 4.6.7 >>>>>>>>>>> Source code file: >>>>>>>>>>> /lustre/beagle2/ams/gro/gromacs-4.6.7/src/kernel/toppush.c, line: >>>>>>>>>>> 1803 >>>>>>>>>>> >>>>>>>>>>> Fatal error: >>>>>>>>>>> [ file tip3p.itp, line 39 ]: >>>>>>>>>>> Atom index (1) in settles out of bounds (1-0). >>>>>>>>>>> This probably means that you have inserted topology section >>>>>>>>>>> "settles" >>>>>>>>>>> in a part belonging to a different molecule than you intended to. >>>>>>>>>>> In that case move the "settles" section to the right molecule. >>>>>>>>>>> >>>>>>>>>>> can you please advise what should I do in this situation? >>>>>>>>>>> >>>>>>>>>> >>>>>>>>>> As Justin said, this isn't an issue with the GROMACS build >>>>>>>>>> anymore (but rather with the inputs). So it seems that the original >>>>>>>>>> problem >>>>>>>>>> is solved - unless you really need to run grompp on the compute >>>>>>>>>> nodes. >>>>>>>>>> >>>>>>>>>> BTW, I hope you know that 4.6.7 is a rather old and outdated >>>>>>>>>> version; the 5.0 and 5.1 series has been released since and the >>>>>>>>>> former is >>>>>>>>>> AFAIK supported by PLUMED! >>>>>>>>>> >>>>>>>>>> Cheers, >>>>>>>>>> -- >>>>>>>>>> Szilárd >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>>>>>>>> >>>>>>>>>>> On Thu, Oct 22, 2015 at 11:06 AM, Ana Marija < >>>>>>>>>>> sokovic.anamar...@gmail.com> wrote: >>>>>>>>>>> >>>>>>>>>>>> so is it ok to try this? >>>>>>>>>>>> cmake ../ -DFFTWF_INCLUDE_DIR=/opt/fftw/ >>>>>>>>>>>> 3.3.4.0/abudhabi/include -DFFTWF_LIBRARY=/opt/fftw/ >>>>>>>>>>>> 3.3.4.0/abudhabi/lib/libfftw3f.a -DCMAKE_CXX_COMPILER=g++ >>>>>>>>>>>> -DCMAKE_C_COMPILER=gcc -DGMX_DOUBLE=OFF -DGMX_PREFER_STATIC_LIBS=ON >>>>>>>>>>>> -DGMX_GPU=OFF -DGMX_MPI=OFF >>>>>>>>>>>> -DCMAKE_INSTALL_PREFIX=/lustre/beagle2/ams/gro/gromacs-4.6.7/build >>>>>>>>>>>> -DGMX_X11=OFF -DCMAKE_SKIP_RPATH=ON >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>>> On Thu, Oct 22, 2015 at 11:03 AM, Mark Abraham < >>>>>>>>>>>> mark.j.abra...@gmail.com> wrote: >>>>>>>>>>>> >>>>>>>>>>>>> Hi, >>>>>>>>>>>>> >>>>>>>>>>>>> Your blas and lapack were compiled with gfortran, but in a way >>>>>>>>>>>>> that they require that one links further dependencies to use them >>>>>>>>>>>>> later on. >>>>>>>>>>>>> So compile them better, or use dynamic linking. >>>>>>>>>>>>> >>>>>>>>>>>>> But 99.9% of GROMACS users do not need to get involved with >>>>>>>>>>>>> this, so just leave GMX_BLAS_USER and GMX_BLAS_LAPACK unset and >>>>>>>>>>>>> GROMACS >>>>>>>>>>>>> will use its internal versions. >>>>>>>>>>>>> >>>>>>>>>>>>> Mark >>>>>>>>>>>>> >>>>>>>>>>>>> >>>>>>>>>>>> >>>>>>>>>>> >>>>>>>>>> >>>>>>>>> >>>>>>> >>>>>> >>>>> >>>> >> -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? 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