From NWChem
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| 5:56:25 AM PST - Fri, Jan 26th 2018 |
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I've installed the pre-requisties from the docs and done all of the exports (I believe). But I'm getting a "inconsistent data on presence of BLAS library when I run the Build_nwchem script. Below is the script output and I've confirmed that openblas-dev is installed. I'm sure I've missed something, but I've re-read the docs and search the forum without finding an answer.
Thanks!
figure out Network, MPI, and LinAlg libraries
Initial guesses for linear algebra libraries
BLAS = -lopenblas -lpthread -lrt integer-size = 4
LAPACK = integer-size = 8
SCALAPACK = integer-size = 0
Working out how to proceed ==================
BLAS, LAPACK and ScaLAPACK integer sizes do not match, dropping the integer size 4 libraries
===
Building NWChem
===
NWCHEM_TOP = /nwchem
NWCHEM_TARGET = LINUX64
NWCHEM_MODULES = all
NWCHEM_MPIF_WRAP = /usr/bin/mpif90
NWCHEM_MPIC_WRAP = /usr/bin/mpicc
NWCHEM_MPICXX_WRAP = /usr/bin/mpicxx
NWCHEM_LONG_PATHS = Y
USE_NOFSCHECK = Y
USE_MPI = y
USE_MPIF = y
USE_MPIF4 = y
MPI_INCLUDE = -I/usr/lib/openmpi/include -I/usr/lib/openmpi/lib
MPI_LIB = -L/usr//lib -L/usr/lib/openmpi/lib
LIBMPI = -lmpi_f90 -lmpi_f77 -lmpi -ldl -lhwloc
MPI_F90 = gfortran
MPI_CC = gcc
MPI_CXX = g++
ARMCI_NETWORK =
MSG_COMMS = MPI
BLASOPT = -lopenblas -lpthread -lrt
PYTHON_EXE = /usr/bin/python
PYTHONVERSION = 2.7
USE_PYTHON64 = yes
PYTHONPATH = ./:/nwchem/contrib/python/
PYTHONHOME = /usr
PYTHONLIBTYPE = a
configure GA
ERROR: A: inconsistent data on presence of BLAS library
have_blas_true =
have_blas_false =
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 9
Posts 1570
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| 5:20:07 PM PST - Fri, Jan 26th 2018 |
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It's not clear to me what values you have used for
SCALAPACK
BLAS
LAPACK
My suggestion is follow the instructions described at
https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem#nwchem-66-on-ubuntu-1404-trusty-...
sudo apt install python-dev gfortran libopenblas-dev libopenmpi-dev openmpi-bin tcsh make
export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
cd $NWCHEM_TOP/src
make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make
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