Hi folks,
I still seem to be running into problems, please let me know if anyone has suggestions. At the moment I am getting the error message below. My script for compiling is the error message.
Error message:
Compiling util_mic_support.c...
util_mic_support.c(113): warning #144: a value of type "int" cannot be used to initialize an entity of type "MPI_Comm"
MPI_Comm ga_comm=GA_MPI_Comm_pgroup_default();
^
icc: warning #10362: Environment configuration problem encountered. Please check for proper MPSS installation and environment setup.
util_mic_support.c(4): catastrophic error: *MIC* cannot open source file "stdio.h"
#include <stdio.h>
^
compilation aborted for util_mic_support.c (code 4)
make[1]: *** [/home/epj/thirdcomp/nwchem-6.8.1-release/lib/LINUX64/libnwcutil.a(util_mic_support.o)] Error 4
make[1]: Leaving directory `/home/epj/thirdcomp/nwchem-6.8.1-release/src/util'
make: *** [libraries] Error 1
Script (note the sha-bang is still being oddly parsed in this forum and that export ELPA is actually just commented out):
- !/bin/bash -l
source /home/epj/intel/parallel_studio_xe_2019.5.075/psxevars.sh intel64
source /home/epj/intel/bin/compilervars.sh intel64
source /home/epj/intel/mkl/bin/mklvars.sh intel64
module purge
module load hpc_defaults/0.1
module load intel/2017
module load openmpi/2.1.0/intel-17
export NWCHEM_TOP=/home/epj/thirdcomp/nwchem-6.8.1-release
export NWCHEM_TARGET=LINUX64
export NWCHEM_LONG_PATHS=y
export USE_NOFSCHECK=y
export LARGE_FILES=y
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 MPI_LOC="/usr/lib64/openmpi"
export USE_OPENMP=y
export USE_OFFLOAD=y
export MKLROOT="/home/epj/intel/mkl"
export MKLLIB="/home/epj/intel/mkl/lib/intel64"
export MKLINC="/home/epj/intel/mkl/include"
export HAS_BLAS=y
export BLAS_SIZE=8
export BLASOPT="-L${MKLROOT}/lib/intel64 -mkl -openmp -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl"
export LAPACK_SIZE=8
export LAPACK_LIB="$BLASOPT"
export LAPACK_LIBS="$BLASOPT"
export LAPACKOPT="$BLASOPT"
export USE_SCALAPACK=y
export SCALAPACK_SIZE=8
export SCALAPACK="-L${MKLROOT}/lib/intel64 -mkl -openmp -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -liomp5 -lpthread -lm -ldl"
export SCALAPACK_LIB="$SCALAPACK"
export SCALAPACK_LIBS="$SCALAPACK"
- export ELPA="-I/usr/lib64/gfortran/modules/openmpi-x86_64 -L/usr/lib64/openmpi/lib -lelpa"
export USE_64TO32=y
export PATH=/usr/lib64/openmpi/bin/:$PATH
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:/home/epj/intel/mkl/lib/intel64:$LD_LIBRARY_PATH
cd $NWCHEM_TOP/src
make realclean
make nwchem_config NWCHEM_MODULES="all python" >& make_config1t.log
make 64_to_32 >& make_64_1t.log
make FC=ifort CC=icc >& make1t.log
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