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Re: [lammps-users] LAMMPS with OMP
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Re: [lammps-users] LAMMPS with OMP


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 30 Nov 2017 16:51:42 -0500



On Thu, Nov 30, 2017 at 4:48 PM, Vaidyanathan M.S <msvaidyanathan1729@...24...> wrote:
Dear LAMMPS Users

I was successul in installing LAMMPS with MPI alone as well as GPU. But while I was trying to install the latest stable version of LAMMPS with OMP, the following errors come up

comm.o: In function `LAMMPS_NS::Comm::Comm(LAMMPS_NS::LAMMPS*)':
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../comm.cpp:99: undefined reference to `omp_set_num_threads'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../comm.cpp:93: undefined reference to `omp_get_max_threads'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../comm.cpp:99: undefined reference to `omp_set_num_threads'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../comm.cpp:93: undefined reference to `omp_get_max_threads'
kspace.o: In function `LAMMPS_NS::KSpace::qsum_qsq()':
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../kspace.cpp:278: undefined reference to `__kmpc_global_thread_num'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../kspace.cpp:278: undefined reference to `__kmpc_ok_to_fork'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../kspace.cpp:278: undefined reference to `__kmpc_fork_call'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../kspace.cpp:278: undefined reference to `__kmpc_serialized_parallel'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../kspace.cpp:278: undefined reference to `__kmpc_end_serialized_parallel'
kspace.o: In function `L__ZN9LAMMPS_NS6KSpace8qsum_qsqEv_278__par_loop0_2_49':
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../kspace.cpp:278: undefined reference to `__kmpc_for_static_init_4'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../kspace.cpp:278: undefined reference to `__kmpc_for_static_fini'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../kspace.cpp:278: undefined reference to `__kmpc_reduce_nowait'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../kspace.cpp:278: undefined reference to `__kmpc_end_reduce_nowait'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../kspace.cpp:278: undefined reference to `__kmpc_atomic_float8_add'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../kspace.cpp:278: undefined reference to `__kmpc_atomic_float8_add'
main.o: In function `main':
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../main.cpp:32: undefined reference to `__kmpc_begin'
/panfs/roc/groups/13/dorfmank/vsethura/mylammps/src/Obj_intel/../main.cpp:65: undefined reference to `__kmpc_end'

Am I missing something obvious. Any help will be greatly appreciated

Supercomputer system - MESABI (University of Minnesota)
 
Flags in Compiler

CC =            mpiicc
#MIC_OPT =       -offload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\""
OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
CCFLAGS =       -O3 -qopenmp -g -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) -ip -unroll0 -I/panfs/roc/intel/x86_64/2016/parallel_studio_xe_msi/compilers_and_libraries_2016.3.210/linux/mkl/include/
SHFLAGS =       -fPIC
DEPFLAGS =      -M

​this is incomplete. the error is likely in the (linker) flags, which you are not showing.

axel.​

 

Thanks

Vaidyanathan M S

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.