building NWChem with Intel 14.0 and OpenMPI 1.6.5
Just Got Here
9:55:17 AM PDT - Thu, Sep 18th 2014
Hello, I am trying to build NWChem with Intel 14.0 and OpenMPI 1.6.5 with the following configuration:

cd Nwchem-6.5.revision26243-src.2014-09-10
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all

module load openmpi/1.6.5/intel
module load intel/14.0

export USE_MPI=y
export USE_MPIF=y
export MPI_LIB=/opt/openmpi/1.6.5/intel/13.1/lib
export MPI_INCLUDE=/opt/openmpi/1.6.5/intel/13.1/include
export LIBMPI="-L$MPI_LIB -lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -lnuma -lrt -lnsl -lutil -pthread"

export FC=ifort
export CC=icc
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 MKLROOT=/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64
export BLASOPT="-Wl,--start-group $MKLROOT/libmkl_intel_lp64.a $MKLROOT/libmkl_sequential.a $MKLROOT/libmkl_core.a -Wl,--end-group -lpthread -lm"

However, I keep getting this error which I am unable to debug because I don't know what command is being executed:

Parallel-mpi.F(124): (col. 7) remark: LOOP WAS VECTORIZED
compilation aborted for Parallel-mpi.F (code 1)
make[4]: *** [/data/home/eew918/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libnwpwlib.a(Parallel-mpi.o)] Error 1
make[3]: *** [optimized] Error 2
make[2]: *** [subdirs] Error 1
make[1]: *** [subdirs] Error 1
make: *** [libraries] Error 1

Any help will be greatly appreciated.

Thanks in advance,
Wadud.

Forum Vet
2:44:22 PM PDT - Thu, Sep 18th 2014
Wadud
What release of Intel 14.0 are you using (e.g. output of "ifort -V")?
We have not seen the error you are reporting on Intel 14.0 ourselves.

A potential fix for your crash might be to turn off vectorization for the loop at line 124 of Parallel-mpi.F, e.g.

!DIR$ NOVECTOR
      do i=0,np-1
        int_mb(procNd(1)+i) = i
      end do

Cheers, Edo

Just Got Here
3:46:31 AM PDT - Fri, Sep 19th 2014
Hello Edo,

Thanks for your reply. Below is the version of my Intel compiler:

[eew918@frontend1.apocrita Nwchem-6.5.revision26243-src.2014-09-10]$ ifort -V
Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on Intel(R) 64, Version 14.0.2.144 Build 20140120
Copyright (C) 1985-2014 Intel Corporation. All rights reserved.

Regards,

Forum Vet
11:18:18 AM PDT - Fri, Sep 19th 2014
Hi Wadud
I have found a computer with ifort 14.0.2.144, but I still did not manage to reproduce your failure.
Could you please do the following and post the complete output (including the full compilation line that should be similar to
ifort -c -i8 -align -vec-report6 -fimf-arch-consistency=true -O3 ... )
cd $NWCHEM_TOP/src/nwpw/nwpwlib/Parallel
make FC=ifort (or make FC=ftn if you are on a Cray)

Clicked A Few Times
2:10:13 PM PDT - Tue, Sep 23rd 2014
The problem seems to be that Parallel_send_values, Parallel_send_ivalues, and Parallel_send_characters do not define mpierr as type integer. It seems one hits this problem if _not_ using MPIF4 (I happened to have just run into this problem while trying to build with an OpenMPI build that support i8).

Gabe

Forum Vet
3:04:06 PM PDT - Tue, Sep 23rd 2014
Gabe
Thank you very much for nailing down this issue.
A patch is available at
http://nwchemgit.github.io/images/Parallelmpi.patch.gz


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