Dear all,
I am a new user of lammps and I am trying to compile lammps with mpi (to
run lammps in parallel) but I have some problems
I am using Mandriva 2010.2 and the next version of lammps: Lammps-1Dec10.
I have modified the make files to my system and I have already compiled
mpich libraries (mpich2-1.3.1.tar.gz) ...but I still have some problems.
First I build lammps in a single processor and I run some examples and
everything was ok, but I can not obtain the executable with the parallel
options
Here I attached the makefile I use and the output I obtain
It says that I do not have
Thank you so much for all your help
best
david
$$$$$$$$$$$$$$ MAKEFILE
# linux = RedHat Linux box, Intel icc, Intel ifort, MPICH2, FFTW
SHELL = /bin/sh
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
CC = g++
CCFLAGS = -g -O
-I/home/dcereceda/phD/LAMMPS/Lammps_mpi/My_mpich/include -DFFT_none
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -g -O -L/home/dcereceda/phD/LAMMPS/Lammps_mpi/My_mpich/lib
LIB =
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
# LAMMPS-specific settings
# specify settings for LAMMPS features you will use
# LAMMPS ifdef options, see doc/Section_start.html
LMP_INC = -DLAMMPS_GZIP
# 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
MPI_INC = -I/home/dcereceda/phD/LAMMPS/Lammps_mpi/My_mpich/include
MPI_PATH = -L/home/dcereceda/phD/LAMMPS/Lammps_mpi/My_mpich/lib
MPI_LIB = libmpich.a
# 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_NONE
FFT_PATH =
FFT_LIB =
# 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 = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
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 =
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
include Makefile.package
EXTRA_INC = \(LMP\_INC\) (PKG_INC) \(MPI\_INC\) (FFT_INC)
EXTRA_PATH = \(PKG\_PATH\) (MPI_PATH) \(FFT\_PATH\) (PKG_SYSPATH)
EXTRA_LIB = \(PKG\_LIB\) (MPI_LIB) \(FFT\_LIB\) (PKG_SYSLIB)
# Link target
\(EXE\): (OBJ)
\(LINK\) (LINKFLAGS) \(EXTRA\_PATH\) (OBJ) \(EXTRA\_LIB\) (LIB) -o
\(EXE\)
(SIZE) $(EXE)
# Library target
lib: \(OBJ\) (ARCHIVE) \(ARFLAGS\) (EXE) $(OBJ)
# Compilation rules
\.o:.cpp
\(CC\) (CCFLAGS) \(EXTRA\_INC\) \-c <
\.d:.cpp
\(CC\) (CCFLAGS) \(EXTRA\_INC\) (DEPFLAGS) < > @
# Individual dependencies
DEPENDS = \(OBJ:\.o=\.d\) include (DEPENDS)
$$$$$$$$$$$$$$$$$$$$$ ERROR OBTAINED
g++ -g -O -I/home/dcereceda/phD/LAMMPS/Lammps_mpi/My_mpich/include
-DFFT_none -DLAMMPS_GZIP
-I/home/dcereceda/phD/LAMMPS/Lammps_mpi/My_mpich/include -DFFT_NONE -c
modify.cpp
g++ -g -O -L/home/dcereceda/phD/LAMMPS/Lammps_mpi/My_mpich/lib
-L/home/dcereceda/phD/LAMMPS/Lammps_mpi/My_mpich/lib angle.o atom.o
atom_vec_atomic.o atom_vec_charge.o atom_vec.o atom_vec_hybrid.o bond.o
bond_hybrid.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.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 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_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_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 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_born.o pair_buck_coul_cut.o pair_buck.o pair_coul_cut.o
pair_coul_debye.o pair.o pair_dpd.o pair_dpd_tstat.o pair_gauss.o
pair_hybrid.o pair_hybrid_overlay.o pair_lj96_cut.o
pair_lj_cut_coul_cut.o pair_lj_cut_coul_debye.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_table.o pair_yukawa.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 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 libmpich.a
-o ../lmp_quevedo
g++: libmpich.a: No such file or directory
make[1]: *** [../lmp_quevedo] Error 1
make[1]: Leaving directory
`/home/dcereceda/phD/LAMMPS/Lammps_mpi/lammps-1Dec10/src/Obj_quevedo'
make: *** [quevedo] Error 2
[[email protected]... src] locate libmpich\.a
/home/dcereceda/phD/LAMMPS/Lammps\_mpi/My\_mpich/lib/libmpich\.a
/usr/lib64/libmpich\.a
\[dcereceda@\.\.\.436\.\.\. src\]
