Dear Mark, Thanks for the guidance.
I updated gcc using your proposed link (https://ed.braaten.net/blog/ 2014-05-28-devtools-for-centos/). Now my Rocks cluster system has following info: Rocks 6.2 CentOS 6.6 Cuda 7.5 and 8 (/usr/local/cuda) gcc 4.8.2 I installed gromacs 5.1.3 based on following link: gromacs http://manual.gromacs.org/documentation/5.1.3/dev-manual/testutils.html I used the following commands: cd gromacs-5.1.3 mkdir build cd build cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_MPI=ON -DGMX_GPU=ON make make check make install source /usr/local/gromacs/bin/GMXRC *There is no error in above command.* Thera are following files in /usr/local/gromacs/bin directory: demux.pl gmx-completion.bash gmx-completion-gmx_mpi.bash gmx_mpi GMXRC GMXRC.bash GMXRC.csh GMXRC.zsh xplor2gmx.pl Is my gromacs installation on GPU true? The reason of my question is that when I had installed gromacs 5.0.5 as parallel (-DGMX_MPI=ON) on another Rocks system, there were following files in /usr/local/gromacs/bin directory: demux.pl do_dssp -> gmx editconf -> gmx eneconv -> gmx g_anadock -> gmx g_anaeig -> gmx g_analyze -> gmx g_angle -> gmx g_bar -> gmx g_bond -> gmx g_bundle -> gmx g_chi -> gmx g_cluster -> gmx g_clustsize -> gmx g_confrms -> gmx g_covar -> gmx g_current -> gmx g_density -> gmx g_densmap -> gmx g_densorder -> gmx g_dielectric -> gmx g_dipoles -> gmx g_disre -> gmx g_dist -> gmx g_dos -> gmx g_dyecoupl -> gmx g_dyndom -> gmx genbox -> gmx genconf -> gmx g_enemat -> gmx g_energy -> gmx genion -> gmx genrestr -> gmx g_filter -> gmx g_gyrate -> gmx g_h2order -> gmx g_hbond -> gmx g_helix -> gmx g_helixorient -> gmx g_hydorder -> gmx g_lie -> gmx g_mdmat -> gmx g_mindist -> gmx g_morph -> gmx g_msd -> gmx gmx gmxcheck -> gmx gmx-completion.bash gmx-completion-gmx.bash gmx-completion-gmx_mpi.bash gmxdump -> gmx gmx_mpi GMXRC GMXRC.bash GMXRC.csh GMXRC.zsh g_nmeig -> gmx g_nmens -> gmx g_nmtraj -> gmx g_options -> gmx g_order -> gmx g_pme_error -> gmx g_polystat -> gmx g_potential -> gmx g_principal -> gmx g_protonate -> gmx g_rama -> gmx g_rdf -> gmx g_rms -> gmx g_rmsdist -> gmx g_rmsf -> gmx grompp -> gmx g_rotacf -> gmx g_rotmat -> gmx g_saltbr -> gmx g_sans -> gmx g_sas -> gmx g_saxs -> gmx g_select -> gmx g_sgangle -> gmx g_sham -> gmx g_sigeps -> gmx g_sorient -> gmx g_spatial -> gmx g_spol -> gmx g_tcaf -> gmx g_traj -> gmx g_tune_pme -> gmx g_vanhove -> gmx g_velacc -> gmx g_wham -> gmx g_wheel -> gmx g_x2top -> gmx make_edi -> gmx make_ndx -> gmx md.log mdrun -> gmx mk_angndx -> gmx pdb2gmx -> gmx tpbconv -> gmx trjcat -> gmx trjconv -> gmx trjorder -> gmx xplor2gmx.pl xpm2ps -> gmx My main goal is to install gromacs on gpu. Please guide me. Best, Atila -- 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-requ...@gromacs.org.
