Package: nwchem Version: 6.8.1-5 Severity: wishlist Dear Maintainer,
I am a long time NWChem (ab)user. I always have to compile NWChem myself, instead of using the binary version provided by debian, because for large enough molecules matrices become too big for the 32 bit int interface, and only run if NWChem was compiled with a 64 bit int lapack/blas. I understand the need to provide a version of NWChem in debian that works with free libs available in debian as well, hence the need (so far) to compile it using the 64 to 32 bit conversion of ints on 64 bit machines. However, lapack and blas libs with 64 bit integer interfaces just appeared on debian experimental, and have been available for some time in the non-free (but packaged in non-free) Intel MKL libs. Apparently, this would require limited changes in the debian/rules file. Would you consider building (also) such a version of nwchem, compiled with long int blas/lapack libs? If you want to retain the current version, it could be a conflicting package with a slightly different name. Here are the environment variable definitions that would need to be included: export BLAS_SIZE=8 export BLAS_LIB=-lmkl_blas95_ilp64 -Wl,--start-group -lmkl_gf_ilp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -liomp5 -lpthread -lm -ldl export LAPACK_SIZE=8 export LAPACK_LIB=-lmkl_blas95_ilp64 -lmkl_lapack95_ilp64 -Wl,--start-group -lmkl_gf_ilp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -liomp5 -lpthread -lm -ldl export USE_SCALAPACK=yes export SCALAPACK_SIZE=8 export SCALAPACK_LIB=-lmkl_blas95_ilp64 -lmkl_lapack95_ilp64 -lmkl_scalapack_ilp64 -Wl,--start-group -lmkl_gf_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_ilp64 -Wl,--end-group -liomp5 -lpthread -lm -ldl export SCALAPACK=-lmkl_blas95_ilp64 -lmkl_lapack95_ilp64 -lmkl_scalapack_ilp64 -Wl,--start-group -lmkl_gf_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_ilp64 -Wl,--end-group -liomp5 -lpthread -lm -ldl export HAS_BLAS="yes" export BLASOPT="-lmkl_blas95_ilp64 -lmkl_lapack95_ilp64 -lmkl_scalapack_ilp64 -Wl,--start-group -lmkl_gf_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_ilp64 -Wl,--end-group -liomp5 -lpthread -lm -ldl" export BLACS=$(SCALAPACK) and "make 64_to_32" and "make 32_to_64" would have to be commented out. The libglobalarrays-dev package would also need to be compiled with the same lapack/blas/scalapack libs and int sizes (requiring 3 lines to be edited in the corresponding debian/rules). Of course, I would be willing to help, even if I am not an official Debian Developer. Thanks in advance, best regards Giacomo Mulas