Dear Dr Axel,
Thank you very much for your help! I still seem to get Errors:
make[1]: Entering directory `/.../lammps-18Dec10/src/Obj_openmpi'
g++ -O2 -funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized -DLAMMPS_GZIP -I/usr/mpi/gcc/openmpi-1.4-qlc/include -DFFT_FFTW -I/.../localfft/include -c fft3d.cpp
/usr/mpi/gcc/openmpi-1.4-qlc/include/openmpi/ompi/mpi/cxx/comm_inln.h:646: warning: unused parameter �oldcomm�
/usr/mpi/gcc/openmpi-1.4-qlc/include/openmpi/ompi/mpi/cxx/comm_inln.h:646: warning: unused parameter �comm_keyval�
/usr/mpi/gcc/openmpi-1.4-qlc/include/openmpi/ompi/mpi/cxx/comm_inln.h:646: warning: unused parameter �extra_state�
/usr/mpi/gcc/openmpi-1.4-qlc/include/openmpi/ompi/mpi/cxx/comm_inln.h:646: warning: unused parameter �attribute_val_in�
/usr/mpi/gcc/openmpi-1.4-qlc/include/openmpi/ompi/mpi/cxx/comm_inln.h:646: warning: unused parameter �attribute_val_out�
/usr/mpi/gcc/openmpi-1.4-qlc/include/openmpi/ompi/mpi/cxx/comm_inln.h:672: warning: unused parameter �comm�
/usr/mpi/gcc/openmpi-1.4-qlc/include/openmpi/ompi/mpi/cxx/comm_inln.h:672: warning: unused parameter �comm_keyval�
/usr/mpi/gcc/openmpi-1.4-qlc/include/openmpi/ompi/mpi/cxx/comm_inln.h:672: warning: unused parameter �attribute_val�
/usr/mpi/gcc/openmpi-1.4-qlc/include/openmpi/ompi/mpi/cxx/comm_inln.h:672: warning: unused parameter �extra_state�
fft3d.cpp: In function �void fft_3d(FFT_DATA*, FFT_DATA*, int, fft_plan_3d*)�:
fft3d.cpp:60: warning: unused variable �offset�
fft3d.cpp: In function �fft_plan_3d* fft_3d_create_plan(ompi_communicator_t*, int, int, int, int, int, int, int, int, int, int, int, int, int, int, int, int, int, int*)�:
fft3d.cpp:285: warning: unused variable �i�
fft3d.cpp:285: warning: unused variable �num�
fft3d.cpp:285: warning: unused variable �fftflag�
fft3d.cpp:291: warning: unused variable �list�
fft3d.cpp: In function �void fft_1d_only(FFT_DATA*, int, int, fft_plan_3d*)�:
fft3d.cpp:868: warning: unused variable �total�
fft3d.cpp:868: warning: unused variable �length�
fft3d.cpp:868: warning: unused variable �offset�
g++ -O -L/usr/mpi/gcc/openmpi-1.4-qlc/lib64 -L/.../localfft/lib angle_charmm.o angle_cosine.o angle_cosine_delta.o angle_cosine_periodic.o angle_cosine_squared.o angle.o angle_harmonic.o angle_hybrid.o angle_table.o atom.o atom_vec_angle.o atom_vec_atomic.o atom_vec_bond.o atom_vec_charge.o atom_vec.o atom_vec_full.o atom_vec_hybrid.o atom_vec_molecular.o bond.o bond_fene.o bond_fene_expand.o bond_harmonic.o bond_hybrid.o bond_morse.o bond_nonlinear.o bond_quartic.o bond_table.o change_box.o comm.o compute_angle_local.o compute_atom_molecule.o compute_bond_local.o compute_centro_atom.o compute_cna_atom.o compute_com.o compute_com_molecule.o compute_coord_atom.o compute.o compute_dihedral_local.o compute_displace_atom.o compute_erotate_sphere.o compute_group_group.o compute_gyration.o compute_gyration_molecule.o compute_heat_flux.o compute_improper_local.o compute_ke_atom.o compute_ke.o compute_msd.o compute_msd_molecule.o compute_pair.o compute_pair_local.o compute_pe_atom.o compute_pe.o compute_pressure.o compute_property_atom.o compute_property_local.o compute_property_molecule.o compute_rdf.o compute_reduce.o compute_reduce_region.o compute_stress_atom.o compute_temp_com.o compute_temp.o compute_temp_deform.o compute_temp_partial.o compute_temp_profile.o compute_temp_ramp.o compute_temp_region.o compute_temp_sphere.o compute_ti.o create_atoms.o create_box.o delete_atoms.o delete_bonds.o dihedral_charmm.o dihedral.o dihedral_harmonic.o dihedral_helix.o dihedral_hybrid.o dihedral_multi_harmonic.o dihedral_opls.o displace_atoms.o displace_box.o domain.o dump_atom.o dump_cfg.o dump.o dump_custom.o dump_dcd.o dump_local.o dump_xyz.o error.o ewald.o fft3d.o fft3d_wrap.o finish.o fix_adapt.o fix_addforce.o fix_ave_atom.o fix_ave_correlate.o fix_aveforce.o fix_ave_histo.o fix_ave_spatial.o fix_ave_time.o fix_bond_break.o fix_bond_create.o fix_bond_swap.o fix_box_relax.o fix.o fix_deform.o fix_deposit.o fix_drag.o fix_dt_reset.o fix_efield.o fix_enforce2d.o fix_evaporate.o fix_external.o fix_gravity.o fix_heat.o fix_indent.o fix_langevin.o fix_lineforce.o fix_minimize.o fix_momentum.o fix_move.o fix_nh.o fix_nh_sphere.o fix_nph.o fix_nph_sphere.o fix_npt.o fix_npt_sphere.o fix_nve.o fix_nve_limit.o fix_nve_noforce.o fix_nve_sphere.o fix_nvt.o fix_nvt_sllod.o fix_nvt_sphere.o fix_orient_fcc.o fix_planeforce.o fix_press_berendsen.o fix_print.o fix_qeq_comb.o fix_read_restart.o fix_recenter.o fix_respa.o fix_rigid.o fix_rigid_nve.o fix_rigid_nvt.o fix_setforce.o fix_shake.o fix_shear_history.o fix_spring.o fix_spring_rg.o fix_spring_self.o fix_store_force.o fix_store_state.o fix_temp_berendsen.o fix_temp_rescale.o fix_thermal_conductivity.o fix_tmd.o fix_ttm.o fix_viscosity.o fix_viscous.o fix_wall.o fix_wall_harmonic.o fix_wall_lj126.o fix_wall_lj93.o fix_wall_reflect.o fix_wall_region.o force.o group.o improper.o improper_cvff.o improper_harmonic.o improper_hybrid.o improper_umbrella.o input.o integrate.o irregular.o kspace.o lammps.o lattice.o library.o main.o memory.o min_cg.o min.o min_fire.o min_hftn.o minimize.o min_linesearch.o min_quickmin.o min_sd.o modify.o neigh_bond.o neighbor.o neigh_derive.o neigh_full.o neigh_gran.o neigh_half_bin.o neigh_half_multi.o neigh_half_nsq.o neigh_list.o neigh_request.o neigh_respa.o neigh_stencil.o output.o pack.o pair_airebo.o pair_born_coul_long.o pair_born.o pair_buck_coul_cut.o pair_buck_coul_long.o pair_buck.o pair_comb.o pair_coul_cut.o pair_coul_debye.o pair_coul_long.o pair.o pair_dpd.o pair_dpd_tstat.o pair_eam_alloy.o pair_eam.o pair_eam_fs.o pair_eim.o pair_gauss.o pair_hbond_dreiding_lj.o pair_hbond_dreiding_morse.o pair_hybrid.o pair_hybrid_overlay.o pair_lj96_cut.o pair_lj_charmm_coul_charmm.o pair_lj_charmm_coul_charmm_implicit.o pair_lj_charmm_coul_long.o pair_lj_cut_coul_cut.o pair_lj_cut_coul_debye.o pair_lj_cut_coul_long.o pair_lj_cut_coul_long_tip4p.o pair_lj_cut.o pair_lj_expand.o pair_lj_gromacs_coul_gromacs.o pair_lj_gromacs.o pair_lj_smooth.o pair_morse.o pair_soft.o pair_sw.o pair_table.o pair_tersoff.o pair_tersoff_zbl.o pair_yukawa.o pppm.o pppm_tip4p.o random_mars.o random_park.o read_data.o read_restart.o region_block.o region_cone.o region.o region_cylinder.o region_intersect.o region_plane.o region_prism.o region_sphere.o region_union.o remap.o remap_wrap.o replicate.o respa.o run.o set.o shell.o special.o thermo.o timer.o universe.o update.o variable.o velocity.o verlet.o write_restart.o -lmpi -lfftw -lstdc++ -o ../lmp_openmpi
angle_charmm.o: In function `MPI::Op::Init(void (*)(void const*, void*, int, MPI::Datatype const&), bool)':
angle_charmm.cpp:(.text._ZN3MPI2Op4InitEPFvPKvPviRKNS_8DatatypeEEb[MPI::Op::Init(void (*)(void const*, void*, int, MPI::Datatype const&), bool)]+0x19): undefined reference to `ompi_mpi_cxx_op_intercept'
angle_charmm.o: In function `MPI::Graphcomm::Clone() const':
angle_charmm.cpp:(.text._ZNK3MPI9Graphcomm5CloneEv[MPI::Graphcomm::Clone() const]+0x25): undefined reference to `MPI::Comm::Comm()'
angle_charmm.o: In function `MPI::Intracomm::Create(MPI::Group const&) const':
angle_charmm.cpp:(.text._ZNK3MPI9Intracomm6CreateERKNS_5GroupE[MPI::Intracomm::Create(MPI::Group const&) const]+0x2a): undefined reference to `MPI::Comm::Comm()'
angle_charmm.o: In function `MPI::Intracomm::Create_cart(int, int const*, bool const*, bool) const':
angle_charmm.cpp:(.text._ZNK3MPI9Intracomm11Create_cartEiPKiPKbb[MPI::Intracomm::Create_cart(int, int const*, bool const*, bool) const]+0x18b): undefined reference to `MPI::Comm::Comm()'
angle_charmm.o: In function `MPI::Intracomm::Create_graph(int, int const*, int const*, bool) const':
angle_charmm.cpp:(.text._ZNK3MPI9Intracomm12Create_graphEiPKiS2_b[MPI::Intracomm::Create_graph(int, int const*, int const*, bool) const]+0x2b): undefined reference to `MPI::Comm::Comm()'
angle_charmm.o: In function `MPI::Cartcomm::Clone() const':
angle_charmm.cpp:(.text._ZNK3MPI8Cartcomm5CloneEv[MPI::Cartcomm::Clone() const]+0x25): undefined reference to `MPI::Comm::Comm()'
angle_charmm.o:angle_charmm.cpp:(.text._ZN3MPI8Cartcomm3SubEPKb[MPI::Cartcomm::Sub(bool const*)]+0x76): more undefined references to `MPI::Comm::Comm()' follow
angle_charmm.o:(.rodata._ZTVN3MPI3WinE[vtable for MPI::Win]+0x48): undefined reference to `MPI::Win::Free()'
angle_charmm.o:(.rodata._ZTVN3MPI8DatatypeE[vtable for MPI::Datatype]+0x78): undefined reference to `MPI::Datatype::Free()'
collect2: ld returned 1 exit status
make[1]: *** [../lmp_openmpi] Error 1
make[1]: Leaving directory `/.../lammps-18Dec10/src/Obj_openmpi'
make: *** [openmpi] Error 2