This is the in.yakobson1 file
I try to install the package MEAM with LAMMPS, but it’s kind of problematic.
Right now I can get the libmeam.a successful and I can run LAMMPS without MEAM without any problem.
I’m wondering if anyone knows anything about that. Any help would be appreciated.
Best,
Cheng
------------------------------------below is what I got from output------------------------------------------
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to _xldipow’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to _xldipow’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to _xlfBeginIO’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to _xlfWriteLDChar’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to _xlfEndIO’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to xlfBeginIO’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to xlfWriteLDChar’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to xlfEndIO’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to xlfErrorExit’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to xlfErrorExit’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to xlfErrorExit’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to xlfErrorExit’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function compute_pair_meam_': : undefined reference to xlfErrorExit’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o):: more undefined references to _xlfErrorExit' follow /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function phi_meam’:
: undefined reference to _log' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function phi_meam’:
: undefined reference to _log' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function get_zij2’:
: undefined reference to _xldipow' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function get_densref’:
: undefined reference to _exp' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function get_densref’:
: undefined reference to _exp' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function get_densref’:
: undefined reference to _exp' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function get_densref’:
: undefined reference to _exp' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function get_densref’:
: undefined reference to _exp' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o):: more undefined references to exp’ follow
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function zbl_': : undefined reference to pow’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function zbl_': : undefined reference to pow’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function zbl_': : undefined reference to exp’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_setup_done.o): In function erose_': : undefined reference to exp’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_dens_init.o): In function calc_rho1_': : undefined reference to exp’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_dens_init.o): In function calc_rho1_': : undefined reference to exp’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_dens_init.o): In function calc_rho1_': : undefined reference to exp’
/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_dens_init.o):: more undefined references to _exp' follow /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_dens_final.o): In function meam_dens_final’:
: undefined reference to _log' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_dens_final.o): In function g_gam’:
: undefined reference to _pow' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_dens_final.o): In function g_gam’:
: undefined reference to _exp' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_dens_final.o): In function g_gam’:
: undefined reference to _exp' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_dens_final.o): In function dg_gam’:
: undefined reference to _pow' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_dens_final.o): In function dg_gam’:
: undefined reference to _exp' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_dens_final.o): In function dg_gam’:
: undefined reference to _exp' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_force.o): In function meam_force’:
meam_force.F:(.text+0x5f0): undefined reference to _exp' meam_force.F:(.text+0x61c): undefined reference to _exp’
meam_force.F:(.text+0x644): undefined reference to _exp' /gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam/libmeam.a(meam_force.o):meam_force.F:(.text+0x670): more undefined references to _exp’ follow
make[1]: […/lmp_ccnibgl] Error 1 (ignored)
size …/lmp_ccnibgl
size: ‘…/lmp_ccnibgl’: No such file
make[1]: Leaving directory `/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/src/Obj_ccnibgl’
-----------------below is my LAMMPS make file ----------------------------------
ccnibgl = CCNI Blue Gene/L machine, xlC, native MPI, BGLFFTW-GEL
SHELL = /bin/sh
.SUFFIXES: .cpp .u
.IGNORE:
System-specific settings
CC = /opt/ibmcmp/vacpp/bg/8.0/bin/blrts_xlC
-I/bgl/BlueLight/ppcfloor/bglsys/include
-I/gpfs/small/SG4R/home/SG4Rchnf/bglfftwgel-2.1.5/include
CCFLAGS = -O3 -qstrict -DFFT_FFTW -DMPICH_IGNORE_CXX_SEEK
-I/opt/ibmcmp/xlf/bg/10.1/include
DEPFLAGS = -M
LINK = /opt/ibmcmp/vacpp/bg/8.0/bin/blrts_xlC
/opt/ibmcmp/xlf/bg/10.1/bin/blrts_xlf
LINKFLAGS = -O3 -qstrict
-L/bgl/BlueLight/ppcfloor/bglsys/lib
-L/opt/ibmcmp/xlf/bg/10.1/blrts_lib
-L/opt/ibmcmp/xlsmp/bg/1.6/blrts_lib
-L/opt/ibmcmp/vacpp/bg/8.0/blrts_lib
-L/gpfs/small/SG4R/home/SG4Rchnf/bglfftwgel-2.1.5/lib
-L/gpfs/small/SG4R/home/SG4Rchnf/lammps-10Apr09/lib/meam
USRLIB = -lxlf90 -lxlopt -lxlomp_ser -lxl -lxlfmath -lm -lfftw
-lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -lmassv
-lmeam
SYSLIB =
SIZE = size
Link rule
(EXE): (OBJ)
(LINK) (LINKFLAGS) (OBJ) (USRLIB) (SYSLIB) -o (EXE)
(SIZE) (EXE)
Compilation rules
.o:.cpp
(CC) (CCFLAGS) -c $<
.u:.cpp
(CC) (CCFLAGS) (DEPFLAGS) -c <
Individual dependencies
DEPENDS = (OBJ:.o=.u) include (DEPENDS)
Your Q is too complicated. What is the LAMMPS
command that you think is not working as expected?
Steve
You're not linking with some needed library,
probably a fortran-to-c lib, needed by your
compiler. Read about how it says to
do dual-languaage compilation.
Steve
Hi,
Because the MEAM package are written by fortran, you need to specify some fortran compiler too in your Makefile, like f90, or ifort.
Then you may also need to link fortran and C complier.
Hope this help a little bit.
Best
Yi
f c wrote: