Compiling NWChem 6.8.1 on Mellanox Infiniband cluster with GNU compilers and Intel MPI and MKL


Click here for full thread
Forum Vet
Please do unset the env. variable LIBS

Since config.log shows that

LIBS_value='-lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/lib64 -Wl,--start-group -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,--end-group -lgfortran -lpthread -L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/lib64 -Wl,--start-group -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,--end-group -lgfortran -lpthread -lnwclapack -lnwcblas -L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/intel64/lib/release_mt -L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/intel64/lib -lmpifort -lmpi -lmpigi -ldl -lrt -lpthread -lpthread -lnwcutil -lpython2.7 -ldl -lm -lpthread -lutil -lm -lpython2.7 -ldl -lm -lpthread -lutil -lm -Xlinker -export-dynamic