Compiling LAMMPS with intel parallel studio Ubuntu 16.04

Dear Lammps users and developers,

Recently, I tried to compile and install LAMMPS-latest release on Ubuntu 16.04 and I exactly followed the instruction given in:

https://linuxcluster.wordpress.com/2016/06/14/compiling-lammps-14may16-with-intel-15-0-6-and-intel-mpi-5-0-3/7

I have installed intel parallel studio and I’ve edited my .bashrc file to include mpiiifort, mpiicc and mpiicpc as my default compilers. Also, I used the following command to compile lammps with intel Makefile:

make intel_cpu_intelmpi -j 8

but unfortunately, during final steps of compilation I face with this particular error given at the end of this email. I googled to find out what was the problem and it seems that there is a conflict between Linux default mpicxx wrapper and the one provided by intel mpicpc. In another community (GPAW), it was suggested that all the links that include mpicxx should be deleted in Makefile so this conflict never happens. But as I searched in …/Makefile & …/MAKE/OPTIONS/Makefile.intel_cpu, I couldn’t find the specific lines pointing to shared libraries that cause this conflict. Can you help me solve this problem?

Also, I’ve succefully installed several other unix-based packages such as VASP, Quantum Espresso, Prophet and … with my current OS, so I believe my compilers are okay.

---- error part of compilation

mpiicpc -g -qopenmp -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -L…/…/lib/reax -L…/…/lib/poems -L…/…/lib/meam -L/opt/intel/fce/10.0.023/lib pair_lj_gromacs_coul_gromacs_omp.o nstencil_half_bin_3d_newtoff.o dihedral_opls_intel.o npair_half_size_nsq_newtoff.o pppm_disp_intel.o pair_buck.o fix_controller.o fix_drag.o pair_adp.o fix_nph_body.o pair_resquared_omp.o pair_lj_cut_coul_dsf_omp.o pair_buck_coul_cut_omp.o pair_rebo.o fix_temp_csvr.o npair_full_multi.o lattice.o fix_rigid_nve.o displace_atoms.o npair_full_nsq.o pair_lj_cut_omp.o pppm_cg_omp.o molecule.o pair_buck_coul_long.o pair_tip4p_long_omp.o compute_angle_local.o region_plane.o fix_srd.o dihedral_opls.o npair_half_respa_nsq_newtoff_omp.o fix_append_atoms.o pair_born_coul_long_cs.o create_box.o bond_quartic_omp.o compute_com.o output.o angle_harmonic.o compute_temp_sphere.o nstencil_half_ghost_bin_2d_newtoff.o update.o angle_harmonic_omp.o pair_coul_cut_omp.o image.o bond.o fix_npt_asphere.o fix_bond_create.o pair_tersoff_mod_c_omp.o fix_wall.o fix_omp.o pair_gw_zbl.o pair_beck.o pair_lj_cubic_omp.o pair_nm_cut_coul_cut.o fix_rigid_nh_small.o fix_nphug_omp.o pair_lj_charmm_coul_charmm_implicit.o pppm_cg.o random_mars.o improper_cvff_omp.o npair_half_size_bin_newton_tri_omp.o npair_half_respa_bin_newton_tri_omp.o npair_half_nsq_newtoff.o memory.o fix_ave_time.o fix_nve.o pair_lj_class2_coul_cut.o pair_gw.o comm_brick.o pair_lj_charmm_coul_long_intel.o timer.o pair_vashishta_table_omp.o npair_full_bin_atomonly.o dump.o compute_temp_cs.o pair_lj_cut_tip4p_long_opt.o compute_erotate_asphere.o angle_cosine_omp.o nstencil_half_ghost_bin_3d_newtoff.o min_quickmin.o dihedral_charmm.o dump_xtc.o compute_rigid_local.o improper_zero.o compute_contact_atom.o bond_nonlinear_omp.o region_sphere.o pair_lubricateU_poly.o region_intersect.o fix_restrain.o fix_langevin.o finish.o compute_angmom_chunk.o body.o dihedral.o bond_nonlinear.o fix_evaporate.o fix.o fix_nph_asphere_omp.o neigh_list.o fix_ave_correlate.o compute_msd_chunk.o compute_sna_atom.o npair_full_bin.o compute_dilatation_atom.o pppm_tip4p_omp.o fix_rigid_nvt_omp.o npair_half_size_bin_newtoff_omp.o npair_half_respa_bin_newtoff_omp.o compute_reduce.o fix_rigid_npt_small.o region.o improper.o fix_store_state.o fix_nvt_intel.o pair_lj96_cut.o compute_plasticity_atom.o pair_nm_cut_coul_long.o nstencil_half_bin_2d_newton.o pair_tersoff_intel.o compute_cna_atom.o improper_hybrid.o npair_half_respa_nsq_newton.o create_bonds.o fix_temp_rescale.o pair_lubricateU.o neighbor.o fix_spring_rg.o dump_custom_mpiio.o pair_tersoff_mod_c.o fix_rigid_nph_small.o pair_polymorphic.o write_restart.o fix_vector.o fix_nve_asphere_noforce.o dihedral_multi_harmonic.o nbin.o write_coeff.o fix_nph_asphere.o min_cg.o fix_halt.o pppm_omp.o procmap.o compute_gyration.o pppm_tip4p.o npair_half_size_bin_newtoff.o npair_half_respa_bin_newtoff.o pair_lj_cut_coul_long_intel.o bond_table_omp.o fix_orient_bcc.o dihedral_class2_omp.o pair_lj_long_dipole_long.o compute_erotate_sphere.o dihedral_opls_omp.o compute_temp_profile.o npair_half_bin_newton_intel.o math_special.o angle_harmonic_intel.o pair_resquared.o ntopo_dihedral_template.o pair_eam_alloy_omp.o pair_rebo_omp.o npair_half_bin_newtoff_omp.o compute_vacf.o fix_rigid_nve_omp.o fix_ave_histo.o npair_full_nsq_omp.o fix_rigid_nvt.o reader_xyz.o pair_buck_coul_long_omp.o improper_harmonic_intel.o npair_full_bin_atomonly_omp.o npair_full_bin_ghost.o npair_halffull_newton_omp.o pair_dsmc.o angle_cosine.o pair_lj_cut_dipole_cut_omp.o fix_deform.o pair_lj_charmm_coul_charmm.o dump_cfg_mpiio.o atom.o thr_omp.o nstencil_half_multi_2d_newton.o pair_born_coul_long_omp.o fix_wall_harmonic.o pair_lj_expand_omp.o ewald_disp.o pair_lj_cut_dipole_long.o compute_chunk_atom.o compute_ke_atom.o pppm_intel.o math_extra.o compute_ke_rigid.o tad.o pair_gauss.o fix_rigid_nve_small.o pair_soft.o pair_eam_omp.o nstencil_full_multi_3d.o pair_gran_hertz_history_omp.o fix_poems.o fix_atom_swap.o library.o npair_half_size_bin_newton_omp.o npair_half_respa_bin_newton_omp.o bond_fene_omp.o fix_rigid_nh.o compute_temp_body.o pair_lj_long_coul_long_omp.o fix_spring_self.o dihedral_multi_harmonic_omp.o fix_nve_noforce.o pair_hybrid.o npair_half_multi_newtoff_omp.o pair_lj_charmm_coul_msm_omp.o angle_hybrid.o compute_angle.o fix_shear_history.o fix_planeforce.o pair_lj_cut_coul_cut_omp.o npair_half_nsq_newtoff_omp.o compute_pressure.o fix_gcmc.o nstencil_half_multi_3d_newton.o npair_skip_size_off2on.o min_hftn.o improper_class2.o fix_nvt_asphere_omp.o pair_zero.o compute_temp_region.o pair_vashishta_omp.o fix_qeq_comb.o fix_wall_srd.o fix_nh_omp.o fix_event_prd.o pair_buck_intel.o pair_mie_cut.o fix_nve_limit.o atom_vec.o dihedral_harmonic_omp.o pair_tersoff_zbl.o bond_hybrid.o pair_lj_long_coul_long.o improper_umbrella_omp.o compute_stress_atom.o fix_respa.o integrate.o angle_cosine_delta_omp.o fix_cmap.o pair_coul_msm_omp.o pair_eam.o npair_halffull_newtoff_omp.o angle_class2_omp.o fix_shake.o dump_image.o pair_tip4p_cut_omp.o npair_half_respa_bin_newton.o pair_buck_coul_long_intel.o compute_property_atom.o npair_half_bin_newton_tri_omp.o compute_temp.o compute_temp_asphere.o pair_buck_omp.o atom_vec_line.o pair_lj_cut_coul_long_cs.o msm_cg.o npair_half_multi_newtoff.o pair_tip4p_long.o fix_ttm.o pair_nm_cut_omp.o delete_atoms.o ntopo_dihedral_partial.o pair_sw.o npair_half_multi_newton_tri.o pair_lj_long_tip4p_long_omp.o compute_dihedral.o fix_python.o dihedral_charmmfsw.o fix_nvt_asphere.o pair_tersoff_zbl_omp.o npair_half_bin_newtoff_ghost.o compute_event_displace.o compute_body_local.o compute_improper_local.o prd.o compute_msd_nongauss.o sna.o fix_gld.o compute_ke.o npair_half_respa_bin_newton_tri.o npair_half_size_nsq_newton_omp.o compute_group_group.o atom_vec_molecular.o angle_cosine_squared.o fix_group.o pair_buck_coul_cut_intel.o angle_zero.o fix_dt_reset.o fix_qeq_point.o pair_lj_class2.o atom_vec_angle.o angle_class2.o pair_lj_charmm_coul_charmm_omp.o pair_airebo.o pair_snap.o pair_hbond_dreiding_morse.o npair_half_bin_newton_tri.o pair_lj_class2_coul_cut_omp.o dump_local.o fix_event.o pair_coul_wolf_omp.o pair_coul_long.o pair_gauss_omp.o write_data.o pair_lj_class2_coul_long.o fix_ave_histo_weight.o bond_harmonic_intel.o fix_nvt_sphere_omp.o pair_gran_hooke_history_omp.o improper_harmonic_omp.o pppm_disp_tip4p_omp.o universe.o npair_full_bin_ghost_omp.o fix_external.o compute_vcm_chunk.o compute_property_chunk.o pair_python.o pair_nm_cut.o special.o npair_half_respa_nsq_newton_omp.o compute_reduce_region.o ntopo_bond_all.o improper_umbrella.o domain.o fix_intel.o dump_atom_gz.o npair_copy.o pair_lj_cut_tip4p_long_omp.o verlet_lrt_intel.o ntopo_angle_partial.o npair_intel.o fix_qeq_fire.o nbin_standard.o pair_lj_expand.o improper_cvff_intel.o fix_wall_piston.o pair_tri_lj.o bond_quartic.o imbalance_var.o ntopo_improper_all.o pair_peri_eps.o fix_nve_tri.o compute_dihedral_local.o fix_oneway.o fix_wall_colloid.o change_box.o pair_born_omp.o region_prism.o nstencil_half_bin_3d_newton.o pair_coul_streitz.o fix_spring_chunk.o angle_cosine_squared_omp.o pppm_disp_tip4p.o improper_class2_omp.o pair_lj_smooth.o atom_vec_bond.o pair_lj_long_tip4p_long.o nstencil_full_multi_2d.o pair_lj_long_coul_long_intel.o comm_tiled.o pair_hybrid_overlay.o comm.o compute_damage_atom.o pair_lj_cut.o fix_minimize.o read_dump.o thermo.o run.o group.o fix_nve_sphere_omp.o pair_lj_charmm_coul_long.o bond_harmonic_omp.o fix_balance.o ntopo_angle_template.o fix_nvt.o pair_coul_wolf.o fix_wall_gran_omp.o fix_heat.o pair_lj_cut_coul_msm_omp.o fix_adapt.o dump_atom_mpiio.o pair_nm_cut_coul_long_omp.o pair_lj_cut_intel.o pair_lj_cut_tip4p_cut_omp.o fix_temp_berendsen.o fix_rigid_small_omp.o fix_rattle.o fix_npt_omp.o pair_born.o pair_buck_coul_msm_omp.o pair_lj_cut_tip4p_long.o nstencil_full_bin_2d.o fix_ave_chunk.o pair_lj_cut_coul_debye_omp.o compute_msd.o fix_nve_omp.o fix_nve_body.o pair_gayberne_intel.o fix_viscosity.o dihedral_class2.o fix_qeq_dynamic.o fix_viscous.o pair_morse_opt.o fix_wall_region.o pppm_disp.o min_fire.o pair_born_coul_long.o fix_qeq_comb_omp.o pair_vashishta.o pair_gayberne.o npair_full_nsq_ghost.o fix_move.o fix_nve_sphere.o bond_harmonic.o remap.o region_cone.o dump_custom_gz.o pair_dpd_tstat_omp.o npair_full_bin_intel.o fix_nve_asphere.o fix_wall_gran.o pair_peri_pmb.o pair_lj_cut_coul_msm.o fix_bond_break.o pair_coul_long_omp.o dump_cfg_gz.o pair_coul_msm.o fix_rigid_small.o npair_full_nsq_ghost_omp.o create_atoms.o pppm.o imbalance_neigh.o neb.o dump_xyz.o write_dump.o ntopo.o gridcomm.o atom_map.o replicate.o ntopo_angle_all.o pair_lj_charmm_coul_msm.o angle_cosine_periodic_omp.o imbalance_store.o pair_comb_omp.o fix_indent.o fix_rigid_nph_omp.o angle_charmm_omp.o fix_deposit.o modify.o pair_buck_long_coul_long_omp.o fix_spring.o angle_cosine_delta.o fix_nvt_sllod_intel.o compute_erotate_sphere_atom.o pair_sw_omp.o input.o rcb.o balance.o fix_npt_sphere_omp.o fix_pour.o fix_property_atom.o msm_cg_omp.o pair_lj_cut_coul_dsf.o compute_global_atom.o pair_lj_gromacs_omp.o pair_eam_opt.o fix_nve_line.o atom_vec_charge.o npair_full_multi_omp.o remap_wrap.o error.o pair_lj_cubic.o fix_nvt_omp.o compute_displace_atom.o npair.o pair_body.o compute_snad_atom.o npair_half_bin_newton.o pair_coul_debye_omp.o verlet_split.o main.o improper_cvff.o nstencil_half_multi_3d_newtoff.o velocity.o nstencil_full_bin_3d.o pair_airebo_morse_omp.o region_union.o pair_peri_lps_omp.o angle_charmm.o citeme.o fix_npt.o fix_npt_asphere_omp.o fix_orient_fcc.o compute_inertia_chunk.o pair_buck_long_coul_long.o fix_nh_sphere_omp.o npair_half_multi_newton_tri_omp.o fix_addforce.o fix_bond_swap.o pair_gayberne_omp.o random_park.o set.o pair_hbond_dreiding_lj.o fix_npt_sphere.o region_cylinder.o compute_rdf.o pair_brownian_poly_omp.o compute_erotate_rigid.o npair_full_bin_omp.o pair_lj_gromacs.o compute_bond.o pair_lj_charmmfsw_coul_long.o pair_morse_omp.o fix_lineforce.o pair_hbond_dreiding_morse_omp.o restart_mpiio.o intel_buffers.o pair_eam_intel.o pair_eam_fs_omp.o python_impl.o compute_torque_chunk.o pair.o bond_fene_intel.o angle.o fix_nh_asphere_omp.o pair_colloid_omp.o fix_freeze.o nstencil_half_bin_3d_newton_tri.o compute_improper.o fix_nph_sphere.o pair_born_coul_msm_omp.o nstencil_half_bin_2d_newtoff.o pair_airebo_morse.o pair_peri_lps.o pair_sw_intel.o pair_lj_charmm_coul_charmm_implicit_omp.o ewald_omp.o pair_yukawa_omp.o fix_qeq.o pair_brownian_omp.o pppm_disp_omp.o pair_comb3.o npair_half_multi_newton_omp.o compute.o pair_lj_cut_coul_debye.o npair_half_nsq_newton_omp.o fix_peri_neigh.o atom_vec_sphere.o dihedral_helix_omp.o fix_nph_omp.o dump_dcd.o npair_half_bin_atomonly_newton_omp.o fix_nph_sphere_omp.o fix_nh_intel.o verlet.o compute_centro_atom.o pair_lj96_cut_omp.o pair_eam_fs.o min_sd.o pair_adp_omp.o pair_lj_charmm_coul_long_opt.o compute_ti.o kspace.o compute_temp_chunk.o atom_vec_ellipsoid.o npair_half_bin_newton_tri_intel.o pair_born_coul_dsf.o pair_colloid.o pair_coul_cut.o pair_born_coul_msm.o fix_rigid_nph.o fix_rigid_omp.o compute_temp_com.o atom_vec_full.o fix_event_tad.o pair_reax.o pair_yukawa.o compute_temp_ramp.o imbalance_time.o pair_eim_omp.o pair_yukawa_colloid_omp.o nstencil_full_ghost_bin_3d.o pair_brownian.o pair_eam_alloy_opt.o msm_omp.o rerun.o npair_half_multi_newton.o fix_neb.o pair_buck_coul_long_cs.o pair_lj_gromacs_coul_gromacs.o atom_vec_atomic.o pair_brownian_poly.o npair_half_nsq_newton.o pair_tersoff_omp.o dihedral_helix.o npair_half_bin_newtoff_ghost_omp.o compute_cluster_atom.o dihedral_hybrid.o pair_comb.o npair_half_bin_atomonly_newton.o dump_atom.o fix_deprecated.o compute_orientorder_atom.o bond_zero.o pair_lj_class2_coul_long_omp.o pair_born_coul_wolf_omp.o pair_dpd_tstat.o fix_nve_asphere_intel.o atom_vec_peri.o pair_lj_cut_dipole_cut.o compute_temp_partial.o dump_cfg.o pair_coul_debye.o force.o fix_qeq_shielded.o pair_coul_dsf_omp.o dihedral_zero.o compute_slice.o pair_vashishta_table.o atom_vec_dipole.o python.o pair_eam_fs_opt.o fix_ave_atom.o bond_class2_omp.o fix_wall_lj126.o fix_nvt_sphere.o info.o npair_half_bin_newton_omp.o compute_pe_atom.o atom_vec_tri.o fix_temp_csld.o compute_gyration_chunk.o pair_lj_cut_coul_long_omp.o pair_yukawa_colloid.o dump_xyz_gz.o fix_nh_body.o fix_gravity.o irregular.o fix_rigid_npt_omp.o xdr_compat.o npair_half_size_bin_newton_tri.o npair_half_respa_nsq_newtoff.o fix_thermal_conductivity.o npair_skip_size_off2on_oneside.o fix_tfmc.o fft3d_wrap.o fix_setforce.o pair_gran_hooke_omp.o thr_data.o dihedral_charmm_omp.o min.o nstencil_half_multi_2d_newtoff.o pppm_stagger.o domain_omp.o fix_tune_kspace.o pair_lj_smooth_omp.o minimize.o fix_nh_sphere.o variable.o fix_recenter.o fix_nvt_body.o fix_wall_lj93.o fix_msst.o npair_skip.o reader.o pair_coul_dsf.o temper.o fix_box_relax.o respa_omp.o read_restart.o pair_zbl_omp.o imbalance.o bond_class2.o reader_native.o pair_nm_cut_coul_cut_omp.o pair_born_coul_wolf.o fix_wall_lj1043.o pair_nb3b_harmonic_omp.o compute_dipole_chunk.o compute_pair.o fix_npt_body.o pair_lubricate_poly_omp.o pair_lj_cut_coul_long.o fix_nh.o pair_morse.o dihedral_harmonic.o dihedral_harmonic_intel.o pair_lj_charmm_coul_long_omp.o compute_hexorder_atom.o fix_rigid_npt.o bond_morse_omp.o pair_peri_pmb_omp.o fix_aveforce.o npair_halffull_newtoff.o pair_meam.o nstencil_half_bin_2d_newton_tri.o pair_lj_smooth_linear_omp.o pair_gran_hooke.o atom_vec_body.o fix_npt_intel.o neigh_request.o compute_snav_atom.o pair_zbl.o pair_lj_class2_omp.o fix_wall_gran_region.o pair_table_omp.o improper_harmonic.o pair_lj_long_coul_long_opt.o read_data.o angle_table_omp.o compute_pair_local.o fix_enforce2d.o compute_temp_deform.o lammps.o body_nparticle.o respa.o pair_tersoff_mod_omp.o pair_nb3b_harmonic.o fix_rigid.o dump_custom.o npair_half_size_nsq_newton.o bond_fene_expand_omp.o fix_nve_intel.o fft3d.o compute_pe.o pair_lj_cut_opt.o msm.o fix_read_restart.o imbalance_group.o nstencil.o pair_tersoff.o bond_morse.o npair_skip_size.o npair_half_bin_newtoff.o bond_fene.o pair_lj_cut_tip4p_cut.o fix_nph.o pair_lj_smooth_linear.o npair_half_nsq_newtoff_ghost_omp.o compute_heat_flux.o pair_lj_cut_coul_long_opt.o dihedral_charmm_intel.o pair_coul_long_cs.o pair_lubricate_omp.o pair_eim.o pair_table.o pair_born_coul_dsf_cs.o compute_omega_chunk.o pair_lubricate_poly.o angle_table.o pair_beck_omp.o dump_xyz_mpiio.o npair_halffull_newton.o fix_ehex.o nstencil_full_ghost_bin_2d.o angle_charmm_intel.o delete_bonds.o bond_table.o pair_tersoff_mod.o pair_dpd_omp.o pair_line_lj.o fix_nphug.o region_block.o fix_rigid_nvt_small.o fix_gravity_omp.o pair_bop.o bond_fene_expand.o pair_buck_coul_cut.o fix_nvt_sllod_omp.o ntopo_improper_partial.o npair_half_nsq_newtoff_ghost.o compute_bond_local.o ewald.o compute_com_chunk.o pair_buck_coul_msm.o min_linesearch.o pair_airebo_omp.o atom_vec_hybrid.o pair_peri_ves.o nbin_intel.o pair_gran_hooke_history.o fix_press_berendsen.o fix_peri_neigh_omp.o pair_soft_omp.o pair_lj_charmmfsw_coul_charmmfsh.o fix_qeq_slater.o compute_coord_atom.o fix_reax_bonds.o fix_efield.o fix_print.o pair_lubricate.o atom_vec_template.o fix_rigid_nh_omp.o fix_wall_reflect.o nstencil_half_multi_3d_newton_tri.o ntopo_bond_template.o fix_shear_history_omp.o npair_skip_respa.o pair_lcbop.o pair_dpd.o npair_half_size_bin_newton.o pair_tip4p_cut.o pair_lj_cut_coul_cut.o dump_movie.o nstencil_half_multi_2d_newton_tri.o pair_eam_alloy.o fix_nvt_sllod.o ntopo_dihedral_all.o ntopo_improper_template.o pair_hbond_dreiding_lj_omp.o fix_tmd.o compute_property_local.o fix_momentum.o fix_nh_asphere.o pair_gran_hertz_history.o fix_store_force.o angle_cosine_periodic.o ntopo_bond_partial.o npair_half_size_nsq_newtoff_omp.o fix_store.o -lreax -lpoems -lmeam -L/opt/intel/composer_xe_2015.0.090/mkl/lib/intel64/ -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lifcore -L/usr/lib/python2.7/config-x86_64-linux-gnu -L/usr/lib -lpython2.7 -lpthread -ldl -lutil -lm -Xlinker -export-dynamic -Wl,-O1 -Wl,-Bsymbolic-functions -lifcore -lsvml -lompstub -limf -lz -ltbbmalloc -o …/lmp_intel_cpu_intelmpi
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to PMPIX_Comm_group_failed' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPID_Datatype_builtin’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPID_Type_contiguous' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPIR_Type_free_impl’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPIR_Grequest_set_lang_f77' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPID_Wtime_todouble’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPIR_CommGetAttr_fort' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPIR_WinGetAttr’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPIU_Handle_get_ptr_indirect' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpicxx.so](http://5.0.1.035/intel64/lib/libmpicxx.so): undefined reference to MPIR_Op_set_cxx’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpicxx.so: undefined reference to MPIR_Keyval_set_proxy' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPID_Type_commit’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPID_Wtick' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPI_WEIGHTS_EMPTY’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPIR_TypeSetAttr' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPIR_Err_create_code’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPIR_Err_preOrPostInit' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPIR_TypeGetAttr’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPID_Datatype_direct' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPIR_WinSetAttr’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPID_b_use_gettimeofday' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPIR_CommSetAttr’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPID_Datatype_mem' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPIR_Process’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPI_UNWEIGHTED' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to PMPIX_Comm_reenable_anysource’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to MPID_Datatype_set_contents' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPIR_Add_finalize’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpifort.so: undefined reference to PMPIX_Comm_remote_group_failed' /opt/intel//impi/[5.0.1.035/intel64/lib/libmpifort.so](http://5.0.1.035/intel64/lib/libmpifort.so): undefined reference to MPIR_Err_return_comm’
/opt/intel//impi/5.0.1.035/intel64/lib/libmpicxx.so: undefined reference to `MPIR_Errhandler_set_cxx’
size …/lmp_intel_cpu_intelmpi
size: ‘…/lmp_intel_cpu_intelmpi’: No such file
Makefile:92: recipe for target ‘…/lmp_intel_cpu_intelmpi’ failed
make[1]: *** […/lmp_intel_cpu_intelmpi] Error 1
make[1]: Leaving directory ‘/home/koma/software/lammps-2017/compile/lammps-11Aug17/src/Obj_intel_cpu_intelmpi’
Makefile:158: recipe for target ‘intel_cpu_intelmpi’ failed
make: *** [intel_cpu_intelmpi] Error 2

Thank you very much.

Dear Lammps users and developers,

Recently, I tried to compile and install LAMMPS-latest release on Ubuntu
16.04 and I exactly followed the instruction given in:

<https://www.google.com/url?q=https%3A%2F%2Flinuxcluster.wordpress.com%2F2016%2F06%2F14%2Fcompiling-lammps-14may16-with-intel-15-0-6-and-intel-mpi-5-0-3%2F7&sa=D&sntz=1&usg=AFQjCNHVqvA_KX0cJh_4c7_buK8VHE1fdQ>
https://linuxcluster.wordpress.com/2016/06/14/
compiling-lammps-14may16-with-intel-15-0-6-and-intel-mpi-5-0-3/7
<https://www.google.com/url?q=https%3A%2F%2Flinuxcluster.wordpress.com%2F2016%2F06%2F14%2Fcompiling-lammps-14may16-with-intel-15-0-6-and-intel-mpi-5-0-3%2F7&sa=D&sntz=1&usg=AFQjCNHVqvA_KX0cJh_4c7_buK8VHE1fdQ>

I have installed intel parallel studio and I've edited my .bashrc file to
include mpiiifort, mpiicc and mpiicpc as my default compilers. Also, I used
the following command to compile lammps with intel Makefile:

make intel_cpu_intelmpi -j 8

but unfortunately, during final steps of compilation I face with this
particular error given at the end of this email. I googled to find out what
was the problem and it seems that there is a conflict between Linux default
mpicxx wrapper and the one provided by intel mpicpc. In another community
(GPAW), it was suggested that all the links that include mpicxx should be
deleted in Makefile so this conflict never happens. But as I searched in
.../Makefile & .../MAKE/OPTIONS/Makefile.intel_cpu, I couldn't find the
specific lines pointing to shared libraries that cause this conflict. Can
you help me solve this problem?
Also, I've succefully installed several other unix-based packages such as
VASP, Quantum Espresso, Prophet and ... with my current OS, so I believe my
compilers are okay.

​nevertheless the errors are clearly not coming from LAMMPS but the intel
mpi library. so you have to consult the intel mpi docs for your specific
version of the intel compilers for how to correctly ​link with them and
adapt your makefile settings accordingly.

axel.

[...]