Failed to compile NWChem 6.6 with MVAPICH2 on CentOS

#!/bin/bash

module purge
module load /share/apps/modulefiles/gcc48 mvapich2-2.2b_intel2013 python2.7

export NWCHEM_TOP=/share/apps/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export CC=icc
export FC=ifort
export USE_ARUR=TRUE
export USE_NOFSCHECK=TRUE
export NWCHEM_FSCHECK=N
export LARGE_FILES=TRUE
export MRCC_THEORY=Y
export EACCSD=Y
export IPCCSD=Y
export CCSDTQ=Y
export CCSDTLR=Y
export NWCHEM_LONG_PATHS=Y
export PYTHONHOME=/share/apps/python
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export USE_PYTHON64=y
export HAS_BLAS=yes
export BLASOPT="-L$MKLROOT/lib/intel64/libmkl_intel_lp64.a -L$MKLROOT/lib/intel64/libmkl_core.a -L$MKLROOT/lib/intel64/libmkl_intel_thread.a -I$MKLROOT/include"
export BLAS_SIZE='4'
export MAKE=/usr/bin/make
export LD_LIBRARY_PATH=/share/apps/mpi/mvapich2-2.2b_intel2013/lib
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPIEXEC=/share/apps/mpi/mvapich2-2.2b_intel2013/bin/mpiexec
export MPI_LIB=/share/apps/mpi/mvapich2-2.2b_intel2013/lib
export MPI_INCLUDE=/share/apps/mpi/mvapich2-2.2b_intel2013/include
export LIBMPI="-lmpifort -Wl -rpath --enable-new-dtags -lmpi"
$MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config_mpich.log
$MAKE 64_to_32 2>&1 | tee ../make_64_to_32_mpich.log
export MAKEOPTS="USE_64TO32=y"
$MAKE ${MAKEOPTS} 2>&1 | tee ../makefile.log

test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64
test -d /share/apps/nwchem-6.6/lib/LINUX64 || mkdir -p /share/apps/nwchem-6.6/lib/LINUX64
test -d /share/apps/nwchem-6.6/bin/LINUX64 || mkdir -p /share/apps/nwchem-6.6/bin/LINUX64
./util/util_nwchem_version.bash
Making libraries in tools
make[1]: Entering directory `/share/apps/nwchem-6.6/src/tools'

*** Building Parallel Tools ****

make[2]: Entering directory `/share/apps/nwchem-6.6/src/tools/build'
/usr/bin/make  all-recursive
make[3]: Entering directory `/share/apps/nwchem-6.6/src/tools/build'
Making all in comex
make[4]: Entering directory `/share/apps/nwchem-6.6/src/tools/build/comex'
make[4]: *** No rule to make target `all'.  Stop.
make[4]: Leaving directory `/share/apps/nwchem-6.6/src/tools/build/comex'
make[3]: *** [all-recursive] Error 1
make[3]: Leaving directory `/share/apps/nwchem-6.6/src/tools/build'
make[2]: *** [all] Error 2
make[2]: Leaving directory `/share/apps/nwchem-6.6/src/tools/build'
make[1]: *** [build/.libs/libga.a] Error 1
make[1]: Leaving directory `/share/apps/nwchem-6.6/src/tools'
make: *** [libraries] Error 1
~

/bin/sh ./libtool  --tag=CC   --mode=link icc       -o global/trace/collisions.x global/trace/collisions.o
libtool: link: icc -o global/trace/collisions.x global/trace/collisions.o
make[3]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build'
make[2]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build'
make[1]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build'

*** Installing Parallel Tools ****

make[1]: Entering directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build'
/usr/bin/make  install-recursive
make[2]: Entering directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build'
Making install in armci
make[3]: Entering directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build/armci'
/usr/bin/make  install-am
make[4]: Entering directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build/armci'
make[5]: Entering directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build/armci'
 /bin/mkdir -p '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib'
 /bin/sh ./libtool   --mode=install /usr/bin/install -c   libarmci.la '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib'
libtool: install: /usr/bin/install -c .libs/libarmci.lai /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib/libarmci.la
libtool: install: /usr/bin/install -c .libs/libarmci.a /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib/libarmci.a
libtool: install: chmod 644 /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib/libarmci.a
libtool: install: ranlib /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib/libarmci.a
libtool: finish: PATH="/share/apps/python/bin:/share/apps/mpi/mvapich2-2.2b_intel2013/bin:/share/apps/intel/composer_xe_2013_sp1.3.174/mpirt/bin/intel64:/share/apps/intel/composer_xe_2013_sp1.3.174/debugger/gdb/intel64_mic/py26/bin:/share/apps/intel/composer_xe_2013_sp1.3.174/debugger/gdb/intel64/py26/bin:/share/apps/intel/composer_xe_2013_sp1.3.174/bin/intel64:/share/apps/intel/composer_xe_2013_sp1.3.174/bin/intel64_mic:/share/apps/intel/composer_xe_2013_sp1.3.174/debugger/gui/intel64:/share/apps/gcc-4.8.2/bin:/usr/lib64/:/usr/lib64/qt-3.3/bin:/usr/lib/perfsonar/scripts:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/sbin:/opt/bio/ncbi/bin:/opt/bio/mpiblast/bin:/opt/bio/EMBOSS/bin:/opt/bio/clustalw/bin:/opt/bio/tcoffee/bin:/opt/bio/hmmer/bin:/opt/bio/phylip/exe:/opt/bio/mrbayes:/opt/bio/fasta:/opt/bio/glimmer/bin:/opt/bio/glimmer/scripts:/opt/bio/gromacs/bin:/opt/bio/gmap/bin:/opt/bio/tigr/bin:/opt/bio/autodocksuite/bin:/opt/bio/wgs/bin:/opt/eclipse:/opt/ganglia/bin:/opt/ganglia/sbin:/opt/ibutils/bin:/usr/java/latest/bin:/opt/maven/bin:/opt/pdsh/bin:/opt/rocks/bin:/opt/rocks/sbin:/opt/condor/bin:/opt/condor/sbin:/opt/gridengine/bin/linux-x64:/home/rangsiman/bin:/sbin" ldconfig -n /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib
----------------------------------------------------------------------
Libraries have been installed in:
   /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib

If you ever happen to want to link against installed libraries
in a given directory, LIBDIR, you must either use libtool, and
specify the full pathname of the library, or use the `-LLIBDIR'
flag during linking and do at least one of the following:
   - add LIBDIR to the `LD_LIBRARY_PATH' environment variable
     during execution
   - add LIBDIR to the `LD_RUN_PATH' environment variable
     during linking
   - use the `-Wl,-rpath -Wl,LIBDIR' linker flag
   - have your system administrator add LIBDIR to `/etc/ld.so.conf'

See any operating system documentation about shared libraries for
more information, such as the ld(1) and ld.so(8) manual pages.
----------------------------------------------------------------------
 /bin/mkdir -p '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/include'
 /usr/bin/install -c -m 644 ../../ga-5-4/armci/src/include/armci.h ../../ga-5-4/armci/src/include/gpc.h ../../ga-5-4/armci/src/include/message.h ../../ga-5-4/armci/src/include/parmci.h '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/include'
make[5]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build/armci'
make[4]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build/armci'
make[3]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build/armci'
Making install in .
make[3]: Entering directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build'
make[4]: Entering directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build'
 /bin/mkdir -p '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib'
 /bin/sh ./libtool   --mode=install /usr/bin/install -c   libga.la '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib'
libtool: install: /usr/bin/install -c .libs/libga.lai /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib/libga.la
libtool: install: /usr/bin/install -c .libs/libga.a /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib/libga.a
libtool: install: chmod 644 /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib/libga.a
libtool: install: ranlib /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib/libga.a
libtool: finish: PATH="/share/apps/python/bin:/share/apps/mpi/mvapich2-2.2b_intel2013/bin:/share/apps/intel/composer_xe_2013_sp1.3.174/mpirt/bin/intel64:/share/apps/intel/composer_xe_2013_sp1.3.174/debugger/gdb/intel64_mic/py26/bin:/share/apps/intel/composer_xe_2013_sp1.3.174/debugger/gdb/intel64/py26/bin:/share/apps/intel/composer_xe_2013_sp1.3.174/bin/intel64:/share/apps/intel/composer_xe_2013_sp1.3.174/bin/intel64_mic:/share/apps/intel/composer_xe_2013_sp1.3.174/debugger/gui/intel64:/share/apps/gcc-4.8.2/bin:/usr/lib64/:/usr/lib64/qt-3.3/bin:/usr/lib/perfsonar/scripts:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/sbin:/opt/bio/ncbi/bin:/opt/bio/mpiblast/bin:/opt/bio/EMBOSS/bin:/opt/bio/clustalw/bin:/opt/bio/tcoffee/bin:/opt/bio/hmmer/bin:/opt/bio/phylip/exe:/opt/bio/mrbayes:/opt/bio/fasta:/opt/bio/glimmer/bin:/opt/bio/glimmer/scripts:/opt/bio/gromacs/bin:/opt/bio/gmap/bin:/opt/bio/tigr/bin:/opt/bio/autodocksuite/bin:/opt/bio/wgs/bin:/opt/eclipse:/opt/ganglia/bin:/opt/ganglia/sbin:/opt/ibutils/bin:/usr/java/latest/bin:/opt/maven/bin:/opt/pdsh/bin:/opt/rocks/bin:/opt/rocks/sbin:/opt/condor/bin:/opt/condor/sbin:/opt/gridengine/bin/linux-x64:/home/rangsiman/bin:/sbin" ldconfig -n /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib
----------------------------------------------------------------------
Libraries have been installed in:
   /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib

If you ever happen to want to link against installed libraries
in a given directory, LIBDIR, you must either use libtool, and
specify the full pathname of the library, or use the `-LLIBDIR'
flag during linking and do at least one of the following:
   - add LIBDIR to the `LD_LIBRARY_PATH' environment variable
     during execution
   - add LIBDIR to the `LD_RUN_PATH' environment variable
     during linking
   - use the `-Wl,-rpath -Wl,LIBDIR' linker flag
   - have your system administrator add LIBDIR to `/etc/ld.so.conf'

See any operating system documentation about shared libraries for
more information, such as the ld(1) and ld.so(8) manual pages.
----------------------------------------------------------------------
 /bin/mkdir -p '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/bin'
  /bin/sh ./libtool   --mode=install /usr/bin/install -c global/trace/adjust.x global/trace/collisions.x '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/bin'
libtool: install: /usr/bin/install -c global/trace/adjust.x /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/bin/adjust.x
libtool: install: /usr/bin/install -c global/trace/collisions.x /share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/bin/collisions.x
 /bin/mkdir -p '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/bin'
 /usr/bin/install -c tools/ga-config '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/bin'
 /bin/mkdir -p '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/include'
 /usr/bin/install -c -m 644 ../ga-5-4/ma/error.h ../ga-5-4/ma/macdecls.h ../ga-5-4/ma/macommon.h ../ga-5-4/ma/maf2c.fh ma/mafdecls.fh ma/matypes.h ../ga-5-4/ma/scope.h ../ga-5-4/ma/string-util.h ../ga-5-4/ma/table.h ../ga-5-4/global/src/gacommon.h ../ga-5-4/global/src/ga.h global/src/global.fh ../ga-5-4/global/src/ga-papi.h ../ga-5-4/global/src/ga-mpi.h ../ga-5-4/global/src/ga-mpi.fh ../ga-5-4/pario/dra/dra.fh ../ga-5-4/pario/dra/dra.h ../ga-5-4/pario/eaf/eaf.fh ../ga-5-4/pario/eaf/eaf.h ../ga-5-4/pario/elio/chemio.h ../ga-5-4/pario/elio/elio.h ../ga-5-4/pario/sf/coms.h ../ga-5-4/pario/sf/sf.fh ../ga-5-4/pario/sf/sf.h gaf2c/typesf2c.h gaf2c/farg.h ../ga-5-4/tcgmsg/tcgmsg.fh ../ga-5-4/tcgmsg/tcgmsg.h ../ga-5-4/tcgmsg/tcgmsg-mpi/msgtypesc.h ../ga-5-4/tcgmsg/tcgmsg-mpi/msgtypesf.h '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/include'
 /bin/mkdir -p '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/include'
 /usr/bin/install -c -m 644 global/src/ga-wapi.h '/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/include'
make[4]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build'
make[3]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build'
make[2]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build'
make[1]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/tools/build'

nwchem.F(663): (col. 16) remark: BLOCK WAS VECTORIZED
nwchem.F(666): (col. 13) remark: vectorization support: reference status has unaligned access
nwchem.F(666): (col. 13) remark: vectorization support: reference __STRLITPACKVAR_161 has unaligned access
nwchem.F(666): (col. 13) remark: vectorization support: unaligned access used inside loop body
nwchem.F(666): (col. 13) remark: loop was not vectorized: vectorization possible but seems inefficient
nwchem.F(666): (col. 13) remark: vectorization support: reference status has unaligned access
nwchem.F(666): (col. 13) remark: vectorization support: unaligned access used inside loop body
nwchem.F(666): (col. 13) remark: BLOCK WAS VECTORIZED
nwchem.F(460): (col. 10) remark: vectorization support: reference cstart has unaligned access
nwchem.F(460): (col. 10) remark: vectorization support: reference __STRLITPACKVAR_103 has unaligned access
nwchem.F(460): (col. 10) remark: vectorization support: unaligned access used inside loop body
nwchem.F(460): (col. 10) remark: loop was not vectorized: vectorization possible but seems inefficient
nwchem.F(463): (col. 11) remark: vectorization support: reference cstart has unaligned access
nwchem.F(463): (col. 11) remark: vectorization support: reference __STRLITPACKVAR_102 has unaligned access
nwchem.F(463): (col. 11) remark: vectorization support: unaligned access used inside loop body
nwchem.F(463): (col. 11) remark: loop was not vectorized: vectorization possible but seems inefficient
nwchem.F(465): (col. 11) remark: vectorization support: reference cstart has unaligned access
nwchem.F(465): (col. 11) remark: vectorization support: reference __STRLITPACKVAR_101 has unaligned access
nwchem.F(465): (col. 11) remark: vectorization support: unaligned access used inside loop body
nwchem.F(465): (col. 11) remark: loop was not vectorized: vectorization possible but seems inefficient
ifort -i8 -align -fpp -vec-report6 -fimf-arch-consistency=true -finline-limit=250 -O2 -g -fp-model source  -I.  -I/share/apps/nwchem-6.6/nwchem-6.6/src/include -I/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DIFCV8 -DIFCLINUX -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/share/apps/nwchem-6.6/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'"  -c -o stubs.o stubs.F
make[1]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src'
ifort -i8 -align -fpp -vec-report6 -fimf-arch-consistency=true -finline-limit=250 -O2 -g -fp-model source  -Wl,--export-dynamic  -L/share/apps/nwchem-6.6/nwchem-6.6/lib/LINUX64 -L/share/apps/nwchem-6.6/nwchem-6.6/src/tools/install/lib  -o /share/apps/nwchem-6.6/nwchem-6.6/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil /share/apps/python/lib64/python2.7/config/libpython2.7.so -L/share/apps/nwchem-6.6/OpenBLAS-RK/lib/ -lopenblas -lpthread -lrt  -lnwclapack  -lnwcblas   -L/share/apps/mpi/mvapich2-2.2b_intel2013/lib -lmpifort -Wl -rpath --enable-new-dtags -lmpi   -libverbs   -lrt  -lpthread  -lnwcutil -lpython2.7 -lpthread -ldl -lutil -lm
ifort: error #10236: File not found:  '/share/apps/python/lib64/python2.7/config/libpython2.7.so'
ifort: command line warning #10157: ignoring option '-W'; argument is of wrong type
ifort: command line warning #10006: ignoring unknown option '-rpath'
ifort: command line warning #10006: ignoring unknown option '-fenable-new-dtags'
make: *** [link] Error 1

sort.o soluf.o sonenorm.o soort.o sort.o sorteig.o tred22.o treesort3.o tresid.o util.o xerbla.o mapchk.o pdiff.o pgexit.o reducemap.o pstebz10.o pstebz11.o inv_it4.o inv_it5.o inv_it3.o peigs_tldlfact.o clustrf5.o r_ritz.o gdot.o
ar: illegal option -- U
Usage: ar [emulation options] [-]{dmpqrstx}[abcfilNoPsSuvV] [member-name] [count] archive-file file...
       ar -M [<mri-script]
 commands:
  d            - delete file(s) from the archive
  m[ab]        - move file(s) in the archive
  p            - print file(s) found in the archive
  q[f]         - quick append file(s) to the archive
  r[ab][f][u]  - replace existing or insert new file(s) into the archive
  t            - display contents of archive
  x[o]         - extract file(s) from the archive
 command specific modifiers:
  [a]          - put file(s) after [member-name]
  [b]          - put file(s) before [member-name] (same as [i])
  [D]          - use zero for timestamps and uids/gids
  [N]          - use instance [count] of name
  [f]          - truncate inserted file names
  [P]          - use full path names when matching
  [o]          - preserve original dates
  [u]          - only replace files that are newer than current archive contents
 generic modifiers:
  [c]          - do not warn if the library had to be created
  [s]          - create an archive index (cf. ranlib)
  [S]          - do not build a symbol table
  [T]          - make a thin archive
  [v]          - be verbose
  [V]          - display the version number
  @<file>      - read options from <file>
 emulation options:
  No emulation specific options
ar: supported targets: elf64-x86-64 elf32-i386 a.out-i386-linux pei-i386 pei-x86-64 elf64-l1om elf64-little elf64-big elf32-little elf32-big srec symbolsrec verilog tekhex binary ihex
make[3]: *** [all] Error 1
make[3]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/peigs/src/c'
make[2]: *** [lib] Error 2
make[2]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/peigs'
make[1]: *** [peigs_stamp] Error 1
make[1]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/peigs'
make: *** [libraries] Error 1

...
...
...
  [c]          - do not warn if the library had to be created
  [s]          - create an archive index (cf. ranlib)
  [S]          - do not build a symbol table
  [T]          - make a thin archive
  [v]          - be verbose
  [V]          - display the version number
  @<file>      - read options from <file>
 emulation options:
  No emulation specific options
ar: supported targets: elf64-x86-64 elf32-i386 a.out-i386-linux pei-i386 pei-x86-64 elf64-l1om elf64-little elf64-big elf32-little elf32-big srec symbolsrec verilog tekhex binary ihex
make[3]: *** [all] Error 1
make[3]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/peigs/src/c'
make[2]: *** [lib] Error 2
make[2]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/peigs'
make[1]: *** [peigs_stamp] Error 1
make[1]: Leaving directory `/share/apps/nwchem-6.6/nwchem-6.6/src/peigs'
make: *** [libraries] Error 1

unset  USE_ARUR

#!/bin/bash

module purge
module load /share/apps/modulefiles/gcc48 mvapich2-2.2b_intel2013 python2.7

export MKLROOT=/share/apps/intel/composer_xe_2013_sp1.3.174/mkl
export NWCHEM_TOP=/home/ittipat/installer/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export CC=icc
export FC=ifort link
#export USE_ARUR=TRUE
export USE_NOFSCHECK=TRUE
export NWCHEM_FSCHECK=N
export LARGE_FILES=TRUE
export MRCC_THEORY=Y
export EACCSD=Y
export IPCCSD=Y
export CCSDTQ=Y
export CCSDTLR=Y
export NWCHEM_LONG_PATHS=Y
export PYTHONHOME=/usr
#export PYTHON_LIB=
export PYTHONVERSION=2.6
export USE_PYTHONCONFIG=1
#export PYTHONLIBTYPE=so
#export USE_PYTHON64=y
export HAS_BLAS=yes
export BLAS_LOC=${MKLROOT}/lib/intel64
export BLASOPT="-lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl"
export BLAS_SIZE='4'
export MAKE=/usr/bin/make
export LD_LIBRARY_PATH="/share/apps/mpi/mvapich2-2.2b_intel2013/lib:/share/apps/python/lib/:/export/apps/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPIEXEC=/share/apps/mpi/mvapich2-2.2b_intel2013/bin/mpiexec
export MPI_LIB=/share/apps/mpi/mvapich2-2.2b_intel2013/lib
export MPI_INCLUDE=/share/apps/mpi/mvapich2-2.2b_intel2013/include
#export LIBMPI="-lmpi -L$MKLROOT/lib/intel64 -lmpifort -rpath --enable-new-dtags"
export LDFLAGS="-L/export/apps/compilers/intel2013/composer_xe_2013_sp1.3.174/compiler/lib/intel64/"
#export LIBMPI="-lmpifort -Wl -rpath --enable-new-dtags -lmpi"

#make nwchem_config NWCHEM_MODULES="all python" 
#make -j4 64_to_32
#make -j4

#make nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config_mpich.log
#make 64_to_32 2>&1 | tee ../make_64_to_32_mpich.log
#make 2>&1 | tee ../makefile.log

$MAKE realclean
$MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config_mpich.log
$MAKE 64_to_32 2>&1 | tee ../make_64_to_32_mpich.log
export MAKEOPTS="USE_64TO32=y"
$MAKE ${MAKEOPTS} 2>&1 | tee ../makefile.log

           Job information
           ---------------

    hostname        = castor.narit.or.th
    program         = nwchem
    date            = Mon Sep 11 15:38:49 2017

    compiled        = Mon_Sep_11_13:59:20_2017
    source          = /share/apps/nwchem-6.6
    nwchem branch   = 6.6
    nwchem revision = 27746
    ga revision     = 10594
    input           = optimize-water-molecule.nw
    prefix          = h2o.
    data base       = ./h2o.db
    status          = startup
    nproc           =        1
    time left       =     -1s



           Memory information
           ------------------

    heap     =   32767994 doubles =    250.0 Mbytes
    stack    =   32767999 doubles =    250.0 Mbytes
    global   =   65536000 doubles =    500.0 Mbytes (distinct from heap & stack)
    total    =  131071993 doubles =   1000.0 Mbytes
    verify   = yes
    hardfail = no


           Directory information
           ---------------------

  0 permanent = .
  0 scratch   = .




                                NWChem Input Module
                                -------------------


                             Water in 6-31g basis set
                             ------------------------
0:Segmentation Violation error, status=: 11
(rank:0 hostname:castor.narit.or.th pid:887):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigSegvHandler():315 cond:0
Last System Error Message from Task 0:: Bad address
[unset]: aborting job:
application called MPI_Abort(comm=0x84000001, 11) - process 0

export BLASOPT="-lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl"
export BLAS_SIZE='4'

export BLASOPT="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl"
export BLAS_SIZE=4
cd $NWCHEM_TOP/src
make FC=ifort link