The following produces broken executables on Fedora 20 x86_64:
$ rpm -q gcc-gfortran openmpi atlas
gcc-gfortran-4.8.2-7.fc20.x86_64
openmpi-1.7.3-1.fc20.x86_64
atlas-3.8.4-11.fc20.x86_64
$ uname -rvm
3.12.8-300.fc20.x86_64 #1 SMP Thu Jan 16 01:07:50 UTC 2014 x86_64
cd /tmp
su -c "yum -y install wget gcc-gfortran openmpi-devel python-devel atlas-devel"
wget http://nwchemgit.github.io/download.php?f=Nwchem-src-2014-01-28.tar.gz -O Nwchem-src-2014-01-28.tar.gz
tar zxf Nwchem-src-2014-01-28.tar.gz
cd nwchem-src-2014-01-28/src
sh ../../compile.sh 2>&1| tee ../build.log
cd ..
module load mpi/openmpi-x86_64
mpiexec -np 1 bin/LINUX64/nwchem QA/tests/h2o_opt/h2o_opt.nw 2>&1 | tee h2o_opt.out
with the following /tmp/compile.sh
export NWCHEM_TOP=/tmp/nwchem-src-2014-01-28
export NWCHEM_TARGET=LINUX64
export CC=gcc
export FC=gfortran
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export USE_PYTHON64=1
export HAS_BLAS=yes
export BLASOPT='-L/usr/lib64/atlas -lf77blas -lcblas -latlas'
export MAKE=/usr/bin/make
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPIEXEC=/usr/lib64/openmpi/bin/mpiexec
export MPI_LIB=/usr/lib64/openmpi/lib
export MPI_INCLUDE=/usr/include/openmpi-x86_64
export LIBMPI='-lmpi -lmpi_usempi -lmpi_mpifh'
$MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config_openmpi.log
$MAKE 64_to_32 2>&1 | tee ../make_64_to_32.log
export MAKEOPTS="USE_64TO32=y"
$MAKE ${MAKEOPTS} 2>&1
Result:
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 7, address 0x13415390:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 12 4
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 7, address 0x13415390:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 12 4
------------------------------------------------------------------------
texas_init: alloc for texas mapping1 failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
56: task scf optimize
------------------------------------------------------------------------
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