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OpenMP thread pinning

Hello,

I am running a hybrid MPI/OpenMP code which is:

  call MPI_Init( ierr )
  call MPI_Comm_rank( MPI_COMM_WORLD, rank, ierr )
  call MPI_Comm_size( MPI_COMM_WORLD, size, ierr )

  t1 = MPI_Wtime( )

!$omp parallel do private(i, x) reduction(+ : pi_partial)
  do i = rank, N-1, size
    x = (dble( i ) + 0.5_DP) * dx
    pi_partial = pi_partial + f( x )
  end do

kmp_reduce non atomic

Hello, 

I have studied the openmp reduction function kmp_reduce and the conclusion is : 

if (lck!=NULL) ==> we can do CRITICAL version
if (reduce_data!=NULL && reduce_func!=NULL) ==> we can do TREE version
if ((loc->flags & KMP_IDENT_ATOMIC_REDUCE) == KMP_IDENT_ATOMIC_REDUCE) ==> we can do ATOMIC version

So i have created 3 flags which tests the conditions above (CRITICAL, TREE, ATOMIC)

I have done some tests of openmp reductions to look at the results of these flags, but it seems to be always at 1.

compiling error while installing NWchem

Hi,

I am working HPC and trying to install NWchem but finding some error while compiling...

the following are the commands I have done in the node:

Step 1:

source /opt/intel/impi/4.1.3.048/bin64/mpivars.sh intel64
source /opt/intel/composer_xe_2013_sp1/bin/compilervars.sh intel64

Step 2:

vi ~/.bashrc
source ~/.bashrc
which icc
which mpiicc

Step 3:

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