Hi,
I have made this change in my setup script, as well as a few others. I am attempting compiling under the Intel Xeon Phi processors. The following is my setup script:
!#/bin/bash
export NWCHEM_TARGET=LINUX64
export NWCHEM_TOP=/work/zacharyw/recompile_nwchem6_6/nwchem-6.6
export ARMCI_NETWORK=OPENIB
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export PATH=/usr/local/intel-2015.2/impi/5.0.3.048/bin64/mpif90:$PATH #location of 'which mpif90'
export PYTHONHOME=/usr/local/python #defined in manual online
export PYTHONVERSION=2.7
export USE_PYTHONCONFIG=y
export USE_64TO32=y
export ARMCI_OPENIB_DEVICE=mlx4_0
export IB_HOME="/usr"
export IB_INCLUDE="$IB_HOME/include/infiniband"
export IB_LIB="$IB_HOME/lib64"
export IB_LIB_NAME="-libverbs -libumad -lpthread -lrt"
export MIC_LIBRARY_PATH=/usr/linux-k1om-4.7/linux-k1om/lib64:$MIC_LIBRARY_PATH
export MIC_LD_LIBRARY_PATH=/usr/linux-k1om-4.7/linux-k1om/lib64:$MIC_LD_LIBRARY_PATH
export ARMCI_OPENIB_DEVICE=mlx4_0
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MKLROOT=/usr/local/intel-2017/compilers_and_libraries_2017.0.098/linux/mkl
export USE_OPENMP=1
export USE_F90_ALLOCATABLE=T
export USE_FASTMEM=T
export SCALAPACK="-mkl -qopenmp -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64"
export ELPA="-I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa"
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib/:$LD_LIBRARY_PATH
export PATH=/usr/lib64/openmpi/bin/:$PATH
export BLASOPT="-mkl -qopenmp"
export SCALAPACK_SIZE=4
export BLAS_SIZE=4
export OMP_NUM_THREADS=4
export MIC_USE_2MB_BUFFER=16k
export USE_INTERNALBLAS=y
cd $NWCHEM_TOP/src
make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make FC=ifort CC=icc AR=xiar -j 8 |tee /work/zacharyw/recompile_nwchem6_6/nwchem-6.6/nwchem_buil.log
However, I get the following error message:
DLINUX64 -DUSE_OPENMP -DIFCV8 -DIFCLINUX -DSCALAPACK -DPARALLEL_DIAG -DUSE_F90_ALLOCATABLE -DDEBUG_PRINT icsd_t2_neword.F
ifort -c -i8 -align -fpp -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qno-openmp-offload -fimf-arch-consistency=true -finline-limit=250 -O3 -unroll -ip -xHost -I. -I../include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DUSE_OPENMP -DIFCV8 -DIFCLINUX -DSCALAPACK -DPARALLEL_DIAG -DUSE_F90_ALLOCATABLE -DDEBUG_PRINT ccsd_kernels.F
Begin optimization report for: T2_P8
Report from: OpenMP optimizations [openmp]
OpenMP Construct at ccsd_kernels.F(37,8)
remark #16200: OpenMP DEFINED LOOP WAS PARALLELIZED
OpenMP Construct at ccsd_kernels.F(14,8)
remark #16200: OpenMP DEFINED LOOP WAS PARALLELIZED
ifort -c -i8 -align -fpp -qopt-report-file=stderr -qopenmp -qopt-report-phase=openmp -qno-openmp-offload -fimf-arch-consistency=true -finline-limit=250 -O3 -unroll -ip -xHost -I. -I../include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/include -I/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DUSE_OPENMP -DIFCV8 -DIFCLINUX -DSCALAPACK -DPARALLEL_DIAG -DUSE_F90_ALLOCATABLE -DDEBUG_PRINT ccsd_t2_8.F
ccsd_t2_8.F(489): error #6404: This name does not have a type, and must have an explicit type. [L_A]
if (e_a) call errquit("MA pops a",l_a,MA_ERR)
^
ccsd_t2_8.F(490): error #6404: This name does not have a type, and must have an explicit type. [L_T]
if (e_t) call errquit("MA pops t",l_t,MA_ERR)
^
compilation aborted for ccsd_t2_8.F (code 1)
make[3]: *** [/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/lib/LINUX64/libtce.a(ccsd_t2_8.o)] Error 1
make[3]: *** Waiting for unfinished jobs....
===============================================================
make[3]: Leaving directory `/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tce/ccsd'
make[2]: *** [optimized] Error 2
make[2]: Leaving directory `/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tce/ccsd'
make[1]: *** [subdirs] Error 1
make[1]: Leaving directory `/work/zacharyw/recompile_nwchem6_6/nwchem-6.6/src/tce'
make: *** [libraries] Error 1
I do not understand what this means. Additionally, I am confused as to why I have to include the 64_to32 bit in my setup script. My initial assumption is something is wrong with the SCALAPATH or BLASOPT environment variable. Could someone please lend me some assistance? Thanks
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