Linking Problems when compiling NWChem 6.3

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2:24:57 PM PDT - Sat, May 18th 2013
I get the following undefined errors at linking when compiling NWChem 6.3 gfortran -L/home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64 -L/home/doudou/Programs/nwchem-6.3-src.2013-05-17/src/tools/install/lib -o /home/doudou/Programs/nwchem-6.3-src.2013-05-17/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -L/opt/intel/mkl/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_cdft_core -lmkl_gf_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -ldl -lpthread -lm -llapack -lblas -L/home/doudou/Programs/OpenMPI/lib -lmpi_f90 -lmpi_f77 -lmpi -lpthread -L/usr/local/cuda/lib64 -L/usr/local/cuda/lib -lcudart /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(hybrid.o):hybrid.c:function check_device_: error: undefined reference to 'armci_me' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(hybrid.o):hybrid.c:function check_device_: error: undefined reference to 'armci_master' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(hybrid.o):hybrid.c:function device_init_: error: undefined reference to 'armci_me' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(hybrid.o):hybrid.c:function device_init_: error: undefined reference to 'armci_master' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree_iterator<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > >::operator++(): error: undefined reference to 'std::_Rb_tree_increment(std::_Rb_tree_node_base)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree_const_iterator<void>::operator++(): error: undefined reference to 'std::_Rb_tree_increment(std::_Rb_tree_node_base const)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<void, void, std::_Identity<void>, std::less<void>, std::allocator<void> >::_M_insert_(std::_Rb_tree_node_base const, std::_Rb_tree_node_base const, void const&): error: undefined reference to 'std::_Rb_tree_insert_and_rebalance(bool, std::_Rb_tree_node_base, std::_Rb_tree_node_base, std::_Rb_tree_node_base&)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree_iterator<void>::operator--(): error: undefined reference to 'std::_Rb_tree_decrement(std::_Rb_tree_node_base)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<void, std::pair<void const, int>, std::_Select1st<std::pair<void* const, int> >, std::less<void>, std::allocator<std::pair<void const, int> > >::_M_insert_(std::_Rb_tree_node_base const, std::_Rb_tree_node_base const, std::pair<void* const, int> const&): error: undefined reference to 'std::_Rb_tree_insert_and_rebalance(bool, std::_Rb_tree_node_base, std::_Rb_tree_node_base, std::_Rb_tree_node_base&)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree_const_iterator<std::pair<void* const, int> >::operator--(): error: undefined reference to 'std::_Rb_tree_decrement(std::_Rb_tree_node_base const)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree_const_iterator<std::pair<void const, int> >::operator++(): error: undefined reference to 'std::_Rb_tree_increment(std::_Rb_tree_node_base const)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<int, std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > >, std::_Select1st<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > >, std::less<int>, std::allocator<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > > >::_M_insert_(std::_Rb_tree_node_base const, std::_Rb_tree_node_base const, std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > const&): error: undefined reference to 'std::_Rb_tree_insert_and_rebalance(bool, std::_Rb_tree_node_base, std::_Rb_tree_node_base, std::_Rb_tree_node_base&)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree_const_iterator<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > >::operator--(): error: undefined reference to 'std::_Rb_tree_decrement(std::_Rb_tree_node_base const)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree_const_iterator<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > >::operator++(): error: undefined reference to 'std::_Rb_tree_increment(std::_Rb_tree_node_base const)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<void, void, std::_Identity<void>, std::less<void>, std::allocator<void> >::_M_create_node(void* const&): error: undefined reference to '__cxa_end_catch' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<void, void, std::_Identity<void>, std::less<void>, std::allocator<void> >::_M_create_node(void const&): error: undefined reference to '__cxa_begin_catch' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<void, void, std::_Identity<void>, std::less<void>, std::allocator<void> >::_M_create_node(void const&): error: undefined reference to '__cxa_rethrow' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree_const_iterator<void>::operator++(int): error: undefined reference to 'std::_Rb_tree_increment(std::_Rb_tree_node_base const)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree_iterator<std::pair<void* const, int> >::operator--(): error: undefined reference to 'std::_Rb_tree_decrement(std::_Rb_tree_node_base)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<void, void, std::_Identity<void>, std::less<void>, std::allocator<void> >::_M_copy(std::_Rb_tree_node<void> const, std::_Rb_tree_node<void>): error: undefined reference to '__cxa_end_catch' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<void, void, std::_Identity<void>, std::less<void>, std::allocator<void> >::_M_copy(std::_Rb_tree_node<void> const, std::_Rb_tree_node<void>): error: undefined reference to '__cxa_begin_catch' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<void, void, std::_Identity<void>, std::less<void>, std::allocator<void> >::_M_copy(std::_Rb_tree_node<void> const, std::_Rb_tree_node<void>): error: undefined reference to '__cxa_rethrow' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<int, std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > >, std::_Select1st<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > >, std::less<int>, std::allocator<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > > >::_M_create_node(std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > const&): error: undefined reference to '__cxa_begin_catch' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<int, std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > >, std::_Select1st<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > >, std::less<int>, std::allocator<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > > >::_M_create_node(std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > const&): error: undefined reference to '__cxa_rethrow' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<int, std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > >, std::_Select1st<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > >, std::less<int>, std::allocator<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > > >::_M_create_node(std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > const&): error: undefined reference to '__cxa_end_catch' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree_iterator<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > >::operator--(): error: undefined reference to 'std::_Rb_tree_decrement(std::_Rb_tree_node_base)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function __gnu_cxx::new_allocator<std::_Rb_tree_node<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > > >::deallocate(std::_Rb_tree_node<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > >, unsigned long): error: undefined reference to 'operator delete(void)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function __gnu_cxx::new_allocator<std::_Rb_tree_node<std::pair<void* const, int> > >::deallocate(std::_Rb_tree_node<std::pair<void* const, int> >, unsigned long): error: undefined reference to 'operator delete(void)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<void, void, std::_Identity<void>, std::less<void>, std::allocator<void> >::_M_erase_aux(std::_Rb_tree_const_iterator<void>): error: undefined reference to 'std::_Rb_tree_rebalance_for_erase(std::_Rb_tree_node_base, std::_Rb_tree_node_base&)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<int, std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > >, std::_Select1st<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > >, std::less<int>, std::allocator<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > > >::_M_erase_aux(std::_Rb_tree_const_iterator<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > >): error: undefined reference to 'std::_Rb_tree_rebalance_for_erase(std::_Rb_tree_node_base, std::_Rb_tree_node_base&)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function std::_Rb_tree<void, std::pair<void const, int>, std::_Select1st<std::pair<void* const, int> >, std::less<void>, std::allocator<std::pair<void const, int> > >::_M_erase_aux(std::_Rb_tree_const_iterator<std::pair<void* const, int> >): error: undefined reference to 'std::_Rb_tree_rebalance_for_erase(std::_Rb_tree_node_base, std::_Rb_tree_node_base&)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function __gnu_cxx::new_allocator<std::_Rb_tree_node<void> >::deallocate(std::_Rb_tree_node<void>, unsigned long): error: undefined reference to 'operator delete(void)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function __gnu_cxx::new_allocator<std::_Rb_tree_node<void> >::allocate(unsigned long, void const): error: undefined reference to 'std::__throw_bad_alloc()' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function __gnu_cxx::new_allocator<std::_Rb_tree_node<void> >::allocate(unsigned long, void const): error: undefined reference to 'operator new(unsigned long)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function __gnu_cxx::new_allocator<std::_Rb_tree_node<std::pair<void const, int> > >::allocate(unsigned long, void const): error: undefined reference to 'std::__throw_bad_alloc()' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function __gnu_cxx::new_allocator<std::_Rb_tree_node<std::pair<void const, int> > >::allocate(unsigned long, void const): error: undefined reference to 'operator new(unsigned long)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function __gnu_cxx::new_allocator<std::_Rb_tree_node<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > > >::allocate(unsigned long, void const): error: undefined reference to 'std::__throw_bad_alloc()' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o):tmpxft_00004a24_00000000-3_memory.cudafe1.cpp:function __gnu_cxx::new_allocator<std::_Rb_tree_node<std::pair<int const, std::set<void, std::less<void>, std::allocator<void> > > > >::allocate(unsigned long, void const): error: undefined reference to 'operator new(unsigned long)' /home/doudou/Programs/nwchem-6.3-src.2013-05-17/lib/LINUX64/libtce.a(memory.o)(.eh_frame+0xb1e53): error: undefined reference to '__gxx_personality_v0' collect2: ld returned 1 exit status make: ** [all] Error 1 The following is the configuration script I am using: Quote:username #!/bin/bash export NWCHEM_TOP=$HOME/Programs/nwchem-6.3-src.2013-05-17 export NWCHEM_TARGET=LINUX64 export USE_MPI=y export USE_MPIF=y export USE_MPIF4=y export MPI_LOC=$HOME/Programs/OpenMPI export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -lpthread" export MPI_LIB=$MPI_LOC/lib export MPI_INCLUDE=$MPI_LOC/include export TCE_CUDA=Y export CUDA_LIBS="-L/usr/local/cuda/lib64 -L/usr/local/cuda/lib -lcudart" export CUDA_FLAGS="-arch sm_20 " export CUDA_INCLUDE="-I. -I/usr/local/cuda/include" export LARGE_FILES=TRUE export NWCHEM_MODULES=all export MKLROOT=/opt/intel/mkl/lib/intel64 export BLASOPT="-L$MKLROOT -lmkl_scalapack_ilp64 -lmkl_cdft_core -lmkl_gf_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -ldl -lpthread -lm" make clean make FC=gfortran FFLAGS="-fdefault-integer-8 -m64" CUDA=nvcc nwchem_config make FC=gfortran FFLAGS="-fdefault-integer-8 -m64" CUDA=nvcc HAS_BLAS=yes Any ideas what libraries I am missing? Thanks in advance

Forum Vet

9:46:42 AM PDT - Mon, May 20th 2013
Doudou, Have you tried to do a regular NWChem installed without any Cuda bit? Was it successful? Please do not set the FFLAGS variable since the NWChem makefle structure takes care of it. As far as Cuda is concerned, I have a few questions for you: 1) Could you please show me the files that appear in you CUDA Library directories. What CUDA version have you installed? 2) Do you have g++ installed? 3) What kind of GPU Hardware do you have

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12:48:43 PM PDT - Mon, May 20th 2013
Quote:Edoapra May 20th 9:46 am Doudou, Have you tried to do a regular NWChem installed without any Cuda bit? Was it successful? Please do not set the FFLAGS variable since the NWChem makefle structure takes care of it. As far as Cuda is concerned, I have a few questions for you: 1) Could you please show me the files that appear in you CUDA Library directories. What CUDA version have you installed? 2) Do you have g++ installed? 3) What kind of GPU Hardware do you have Hi Edo, NWChem 6.3 compiles and links fine without the GPU module. 1) I have CUDA version 5.0 installed the following is the content of the CUDA libraries directory libcublas_device.a libcudart.so.5.0 libcuinj64.so.5.0 libcusparse.so.5.0 libnvToolsExt.so.5.0 libcublas.so libcudart.so.5.0.35 libcuinj64.so.5.0.35 libcusparse.so.5.0.35 libnvToolsExt.so.5.0.35 libcublas.so.5.0 libcufft.so libcurand.so libnpp.so libcublas.so.5.0.35 libcufft.so.5.0 libcurand.so.5.0 libnpp.so.5.0 libcudadevrt.a libcufft.so.5.0.35 libcurand.so.5.0.35 libnpp.so.5.0.35 libcudart.so libcuinj64.so libcusparse.so libnvToolsExt.so 2) Yes, g++ is installed. 3) I have dual GTX 690 (Kepler GK 104) GPUS

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5:21:16 PM PDT - Mon, May 20th 2013
ARMCI_NETWORK=SOCKETS needed
Doudou, I have managed to reproduce the first four linking failures you reported. The fix is to switch to ARMCI_NETWORK=SOCKETS (instead of ARMCI_NETWORK=MPI-TS that is used by default) To switch: `export ARMCI_NETWORK=SOCKETS cd $NWCHEM_TOP/src/tools rm -rf build install make cd .. make link` Please let me know if this fixes your first four linking errors

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7:47:27 AM PDT - Tue, May 21st 2013
Quote:Edoapra May 20th 5:21 pm Doudou, I have managed to reproduce the first four linking failures you reported. The fix is to switch to ARMCI_NETWORK=SOCKETS (instead of ARMCI_NETWORK=MPI-TS that is used by default) To switch: `export ARMCI_NETWORK=SOCKETS cd $NWCHEM_TOP/src/tools rm -rf build install make cd .. make link` Please let me know if this fixes your first four linking errors Thanks, yes this fixed the first four linking errors. I did some research on the other errors, there is one in particular the undefined reference to 'std::_Rb_tree_increment(std::_Rb_tree_node_base const*)' that has to do with using gcc libraries with g++ or vice versa. I am not sure if this helps in this case. Thanks again!

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8:36:57 AM PDT - Tue, May 21st 2013
Quote:DouDou May 21st 6:47 am I did some research on the other errors, there is one in particular the undefined reference to 'std::_Rb_tree_increment(std::_Rb_tree_node_base const*)' that has to do with using gcc libraries with g++ or vice versa. I am not sure if this helps in this case. Thanks again! Have tried to compile and link the sample programs from the Cuda SDK to test you software environment? Edo

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8:47:26 AM PDT - Tue, May 21st 2013
Quote:Edoapra May 21st 8:36 am Quote:DouDou May 21st 6:47 am I did some research on the other errors, there is one in particular the undefined reference to 'std::_Rb_tree_increment(std::_Rb_tree_node_base const*)' that has to do with using gcc libraries with g++ or vice versa. I am not sure if this helps in this case. Thanks again! Have tried to compile and link the sample programs from the Cuda SDK to test you software environment? Edo Yes I didnt have any issues.

Just Got Here

10:33:41 AM PDT - Wed, May 22nd 2013
Doudou, Can you post the following. 1. Output of make inside src/tce/ccsd_t/ 2. Can you try linking with -lstdc++ Kiran

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11:17:49 AM PDT - Wed, May 22nd 2013
compiling environment details
Doudou, Since we are at a loss at reproducing your linking error, could you please post as many details as possible about your compialtion environment? For example, please let us know 1) Linux distribution & version 2) gcc, g++ and gfortran versions and origin (i.e. how where they installed) 3) Cuda SDK version and it was installed. Thanks, Edo

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5:41:29 PM PDT - Wed, May 22nd 2013
Quote:Kiran May 22nd 10:33 am Doudou, Can you post the following. 1. Output of make inside src/tce/ccsd_t/ 2. Can you try linking with -lstdc++ Kiran Yes I tried linking with -lstdc++ but to no avail. Quote:Edoapra May 22nd 11:17 am Doudou, Since we are at a loss at reproducing your linking error, could you please post as many details as possible about your compialtion environment? For example, please let us know 1) Linux distribution & version 2) gcc, g++ and gfortran versions and origin (i.e. how where they installed) 3) Cuda SDK version and it was installed. Thanks, Edo I was able to successfully compile and link NWChem 6.3 on another Linux box with exactly the same system configurations: Ubuntu 12.04 64-bit gfortran/gcc/g++ 4.6 installed using Ubuntu repositories CUDA 5.0 default installation from NVidia

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