NWChem 6.1.1 RedHat 5.4, Intel 11.1, OpenMPI 1.3.4


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Just Got Here
6:18:59 AM PDT - Mon, Jul 16th 2012
Hello,

Can't see a thread with the same errors as mine, so hope someone can help.

Using following environment:

  1. !/bin/bash
    1. set environment for NWChem build
export NWCHEM_TOP=/home/cczcb/NWChem/nwchem-6.1.1-src
export NWCHEM_MODULES=all
export NWCHEM_TARGET=LINUX64
export MPI_INCLUDE=/opt/openmpi-1.3.4-1/intel/include
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -lpthread"
export USE_MPIF=y
export MPI_LIB=/opt/openmpi-1.3.4-1/intel/lib64
export USE_MPI=y

Assuming openmpi will look after Infiniband, so don't set IB related variables.

Build with:

make nwchem_config

make FC=ifort> make.log 2>&1 &


make.log has text below at end. For some reason, some variables aren't defined properly. Can anyone suggest why this is, and how to fix ? Would like to use MKL libraries for final build, but thought I'd get it going with inbuilt libraries first.

Really grateful for any assistance.


ifort -c -i8 -align -w -g -vec-report1 -O3 -prefetch -unroll -tpp7 -ip -xP -no-prec-div -I. -I/opt/openmpi-1.3.4-1/intel/include -I/home/cczcb/NWChem/nwchem-6.1.1-src/src/include -I/home/cczcb/NWChem/nwchem-6.1.1-src/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DIFCV8 -DIFCLINUX -DPARALLEL_DIAG -DMPI DMatrix.F
ifort -c -i8 -align -w -g -vec-report1 -O3 -prefetch -unroll -tpp7 -ip -xP -no-prec-div -I. -I/opt/openmpi-1.3.4-1/intel/include -I/home/cczcb/NWChem/nwchem-6.1.1-src/src/include -I/home/cczcb/NWChem/nwchem-6.1.1-src/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DIFCV8 -DIFCLINUX -DPARALLEL_DIAG -DMPI DMatrix-mpi.F
DMatrix-mpi.F(1363): error #6404: This name does not have a type, and must have an explicit type. [STUPID_MSGLEN]
     stupid_msglen = 7*7
^
DMatrix-mpi.F(1365): error #6404: This name does not have a type, and must have an explicit type. [STUPID_DOUBLE]
    >                      stupid_double,stupid_sum,
^
DMatrix-mpi.F(1365): error #6404: This name does not have a type, and must have an explicit type. [STUPID_SUM]
    >                      stupid_double,stupid_sum,
^
DMatrix-mpi.F(1366): error #6404: This name does not have a type, and must have an explicit type. [STUPID_WORLD]
    >                      stupid_world,stupid_ierr)
^
DMatrix-mpi.F(1366): error #6404: This name does not have a type, and must have an explicit type. [STUPID_IERR]
    >                      stupid_world,stupid_ierr)
^
DMatrix-mpi.F(2277): error #6404: This name does not have a type, and must have an explicit type. [STUPID_MSGLEN]
              stupid_msglen = kk-1
^
DMatrix-mpi.F(2278): error #6404: This name does not have a type, and must have an explicit type. [STUPID_TASKID]
              stupid_taskid = icur
^
DMatrix-mpi.F(2279): error #6404: This name does not have a type, and must have an explicit type. [STUPID_DOUBLE]
              call MPI_Bcast(work1,stupid_msglen,stupid_double,
^
DMatrix-mpi.F(2280): error #6404: This name does not have a type, and must have an explicit type. [STUPID_COMM_I]
    >               stupid_taskid,stupid_comm_i,stupid_ierr)
^
DMatrix-mpi.F(2280): error #6404: This name does not have a type, and must have an explicit type. [STUPID_IERR]
    >               stupid_taskid,stupid_comm_i,stupid_ierr)
^
DMatrix-mpi.F(2333): error #6404: This name does not have a type, and must have an explicit type. [STUPID_SUM]
    >                      stupid_double,stupid_sum,
^
DMatrix-mpi.F(2334): error #6404: This name does not have a type, and must have an explicit type. [STUPID_WORLD]
    >                      stupid_world,stupid_ierr)
^
DMatrix-mpi.F(82): (col. 7) remark: LOOP WAS VECTORIZED.
DMatrix-mpi.F(86): (col. 7) remark: LOOP WAS VECTORIZED.
DMatrix-mpi.F(108): (col. 10) remark: LOOP WAS VECTORIZED.
DMatrix-mpi.F(270): (col. 7) remark: LOOP WAS VECTORIZED.
DMatrix-mpi.F(286): (col. 11) remark: LOOP WAS VECTORIZED.
DMatrix-mpi.F(330): (col. 10) remark: LOOP WAS VECTORIZED.
DMatrix-mpi.F(617): (col. 10) remark: LOOP WAS VECTORIZED.
DMatrix-mpi.F(750): (col. 10) remark: LOOP WAS VECTORIZED.
DMatrix-mpi.F(902): (col. 10) remark: LOOP WAS VECTORIZED.
DMatrix-mpi.F(1111): (col. 19) remark: LOOP WAS VECTORIZED.
DMatrix-mpi.F(1117): (col. 19) remark: LOOP WAS VECTORIZED.
compilation aborted for DMatrix-mpi.F (code 1)
make[4]: *** [/home/cczcb/NWChem/nwchem-6.1.1-src/lib/LINUX64/libnwpwlib.a(DMatrix-mpi.o)] Error 1
make[3]: *** [optimized] Error 2
make[2]: *** [subdirs] Error 1
make[1]: *** [subdirs] Error 1
make: *** [libraries] Error 1