Problem with USE OFFLOAD
Clicked A Few Times
9:21:57 AM PST - Mon, Dec 23rd 2019
Hi all,

I seem to be unable to set USE_OFFLOAD=y in my build script. When I add export USE_OFFLOAD=y to a script that previously compiled (below) I get the following error message:

config/makefile.h:1944: *** missing separator (did you mean TAB instead of 8 spaces?). Stop.

--script--

  1. !/bin/bash -l
module purge
module load hpc_defaults/0.1
module load intel/2019
export NWCHEM_TOP=/home/epj/nwchem-6.8.1-release
export NWCHEM_TARGET=LINUX64
export NWCHEM_LONG_PATHS=y
export NWCHEM_MODULES="all python"
export USE_NOFSCHECK=y
export LARGE_FILES=y

export I_MPI_OFI_LIBRARY_INTERNAL=1
export FI_PROVIDER=verbs
export I_MPI_FABRICS=shm:ofi

export ARMCI_NETWORK=OPENIB
export IB_HOME=/usr
export IB_INCLUDE=/usr/include/infiniband
export IB_LIB=/usr/lib64
export IB_LIB_NAME="-libumad -libverbs -lpthread"

export USE_PYTHONCONFIG=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export USE_PYTHON64=y

export TCGRSH=/usr/bin/ssh
export USE_F90_ALLOCATABLE=y

export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LIBMPI="-lmpifort -lmpi_ilp64 -lmpi -ldl -lrt -lpthread"
export USE_OPENMP=y
export USE_OFFLOAD=y

export HAS_BLAS=y
export BLAS_SIZE=4
export BLASOPT="-L$MKLROOT/lib/intel64 -lmkl_rt -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_def -lmkl_blacs_intelmpi_lp64 -lmkl_lapack95_lp64 -liomp5 -lpthread -ldl -lm"
export LAPACK_SIZE=4
export LAPACK_LIB="$BLASOPT"
export LAPACK_LIBS="$BLASOPT"
export LAPACKOPT="$BLASOPT"
export USE_SCALAPACK=y
export SCALAPACK_SIZE=4
export SCALAPACK="-L$MKLROOT/lib/intel64 -lmkl_rt -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_def -lmkl_blacs_intelmpi_lp64 -lmkl_lapack95_lp64 -liomp5 -lmkl_scalapack_lp64 -lpthread -ldl -lm"
export SCALAPACK_LIB="$SCALAPACK"
export SCALAPACK_LIBS="$SCALAPACK"

export USE_64TO32=y
export CC=icc
export FC=ifort

cd $NWCHEM_TOP/src

make realclean
make nwchem_config >& make_config1zg.log
make 64_to_32 >& make_64_1zg.log
make >& make1zg.log

Forum Vet
4:56:34 PM PST - Mon, Dec 23rd 2019
Are you using ifort 2018 or 2019?
They are not compatible with KNC offload. You need to use ifort 2017

Clicked A Few Times
12:54:00 PM PST - Thu, Dec 26th 2019
Reply
Hi Edo, I'm not sure that's the crux of the problem. Admittedly, I was using ifort version 19.0.4.243, but when I switch to 17.0.1, I get the same error, except it reads "config/makefile.h:2743:" instead of "config/makefile.h:1944:"
Any thoughts?

Forum Vet
10:49:08 AM PST - Fri, Dec 27th 2019
Please type the output of the command

ifort -V

Clicked A Few Times
4:52:08 PM PST - Fri, Dec 27th 2019
ifort version 17.0.1

Forum Vet
6:14:31 PM PST - Fri, Dec 27th 2019
Are you sure?
Did you use uppercase "V"?

Forum Vet
6:16:26 PM PST - Fri, Dec 27th 2019
Could you please send the output of the command

file $NWCHEM_TOP/src/config/makefile.h

Clicked A Few Times
4:03:22 PM PST - Thu, Jan 2nd 2020
Oh shoot, sorry, I thought you wrote -v. ifort -V returns:

Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.1.132 Build 20161005
Copyright (C) 1985-2016 Intel Corporation. All rights reserved.

As for the other command, file /home/epj/nwchem-6.8.1-release/src/config/makefile.h returns:
/home/epj/nwchem-6.8.1-release/src/config/makefile.h: ASCII text

Forum Vet
7:02:48 PM PST - Thu, Jan 2nd 2020
have you been typing
make
or
make FC=ifort
?

Clicked A Few Times
7:22:16 AM PST - Fri, Jan 3rd 2020
I've been using:

export CC=icc
export FC=ifort
make

For the a more complete compilation script, you can see my most recent post in another thread: http://nwchemgit.github.io/Special_AWCforum/st/id3534/Can%27t_find_MKL_routines_du...

Forum Vet
10:20:39 AM PST - Fri, Jan 3rd 2020
Could you please unset CC and try to see if typing

make FC=ifort

makes any difference?

Clicked A Few Times
7:21:23 AM PST - Mon, Jan 6th 2020
It looks like it doesn't. I commented out export CC=icc and export FC=ifort. I added FC=ifort as you requested and I get the same error.

Clicked A Few Times
8:14:10 AM PST - Mon, Jan 27th 2020
Any thoughts?


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