[lammps-users] Building LAMMPS/ATC error

Dear LAMMPS Users

While Building the ATC package, I am getting the following errors.

make[1]: Entering directory /vijay/lammps-16Dec10/src/Obj_linux' mpiCC -O -L../../lib/atc -L/usr/local/lib -L/vijay/CLAPACK angle_charmm.o angle_class2.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_colloid.o atom_vec.o atom_vec_dipole.o atom_vec_ellipsoid.o atom_vec_full.o atom_vec_granular.o atom_vec_hybrid.o atom_vec_molecular.o atom_vec_peri.o bond_class2.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_damage_atom.o compute_dihedral_local.o compute_displace_atom.o compute_erotate_asphere.o compute_erotate_sphere.o compute_event_displace.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_asphere.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_class2.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_xtc.o dump_xyz.o error.o ewald.o fft3d.o fft3d_wrap.o finish.o fix_adapt.o fix_addforce.o fix_atc.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_event.o fix_external.o fix_freeze.o fix_gfc.o fix_gfmd.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_msst.o fix_neb.o fix_nh_asphere.o fix_nh.o fix_nh_sphere.o fix_nph_asphere.o fix_nph.o fix_nph_sphere.o fix_npt_asphere.o fix_npt.o fix_npt_sphere.o fix_nve_asphere.o fix_nve.o fix_nve_limit.o fix_nve_noforce.o fix_nve_sphere.o fix_nvt_asphere.o fix_nvt.o fix_nvt_sllod.o fix_nvt_sphere.o fix_orient_fcc.o fix_peri_neigh.o fix_planeforce.o fix_pour.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_srd.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_colloid.o fix_wall.o fix_wall_gran.o fix_wall_harmonic.o fix_wall_lj126.o fix_wall_lj93.o fix_wall_reflect.o fix_wall_region.o fix_wall_srd.o force.o group.o improper_class2.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 neb.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_colloid.o pair_comb.o pair_coul_cut.o pair_coul_debye.o pair_coul_long.o pair.o pair_dipole_cut.o pair_dpd.o pair_dpd_tstat.o pair_dsmc.o pair_eam_alloy.o pair_eam_alloy_opt.o pair_eam.o pair_eam_fs.o pair_eam_fs_opt.o pair_eam_opt.o pair_eim.o pair_gauss.o pair_gayberne.o pair_gran_hertz_history.o pair_gran_hooke.o pair_gran_hooke_history.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_charmm_coul_long_opt.o pair_lj_class2_coul_cut.o pair_lj_class2_coul_long.o pair_lj_class2.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_cut_opt.o pair_lj_expand.o pair_lj_gromacs_coul_gromacs.o pair_lj_gromacs.o pair_lj_smooth.o pair_lubricate.o pair_morse.o pair_morse_opt.o pair_peri_lps.o pair_peri_pmb.o pair_resquared.o pair_soft.o pair_sw.o pair_table.o pair_tersoff.o pair_tersoff_zbl.o pair_yukawa_colloid.o pair_yukawa.o pppm.o pppm_tip4p.o prd.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 temper.o thermo.o timer.o universe.o update.o variable.o velocity.o verlet.o write_restart.o xdr_compat.o -latc -lfftw -L/vijay/CLAPACK -llapack_LINUX -lblas_LINUX -lstdc++ -o ../lmp_linux /usr/bin/ld: cannot find -llapack_LINUX collect2: ld returned 1 exit status make[1]: *** [../lmp_linux] Error 1 make[1]: Leaving directory /vijay/lammps-16Dec10/src/Obj_linux’
make: *** [linux] Error 2

As the error shows that it is not finding the lapack n lblas libraries. I have given the correct path while building the make file. But still the error is coming… any comments.


linux = RedHat Linux box, Intel icc, Intel ifort, MPICH2, FFTW

SHELL = /bin/sh
#export LD_LIBRARY_PATH=${/usr/local/lib}:


compiler/linker settings

specify flags and libraries needed for your compiler

CC = mpiCC
-funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized
LINK = mpiCC
LIB = -lstdc++
ARFLAGS = -rcsv
SIZE = size


LAMMPS-specific settings

specify settings for LAMMPS features you will use

LAMMPS ifdef options, see doc/Section_start.html


MPI library, can be src/STUBS dummy lib

INC = path for mpi.h, MPI compiler settings

PATH = path for MPI library

LIB = name of MPI library


FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package

INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings

PATH = path for FFT library

LIB = name of FFT library

FFT_INC = -DFFT_FFTW -I/usr/local/include
FFT_PATH = -L/usr/local/lib
FFT_LIB = -lfftw

additional system libraries needed by LAMMPS package libraries

these settings are IGNORED if the corresponding LAMMPS package

(e.g. gpu, meam) is NOT included in the LAMMPS build

SYSLIB = names of libraries

SYSPATH = paths of libraries

#gpu_SYSLIB = -lcudart
#meam_SYSLIB = -lgfortran
#reax_SYSLIB = -lgfortran #-lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -llapack_LINUX -lblas_LINUX

#gpu_SYSPATH = -L/usr/local/cuda/lib64
#meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
#reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH = -L/vijay/CLAPACK


build rules and dependencies

no need to edit this section

include Makefile.package


Link target

(EXE): (OBJ)

Library target


Compilation rules



Individual dependencies

DEPENDS = (OBJ:.o=.d) include (DEPENDS)



Vijay, the compiler cannot find your installation of Lapack. Please make sure you have installed it and that you are linking to it correctly if it is in a non-standard location.

/usr/bin/ld: cannot find -llapack_LINUX

As the error shows that it is not finding the lapack n lblas libraries. I have given the correct path while building the make file. But still >the error is coming… any comments.

The error means the file liblapack_LINUX.a is not somewhere the linker
can find it. Have you verified it is in a path you are specifying via
the -L option and that it is a readable file?