Quantum Espresso

Hi all,

I’ve been trying for a while to use quantum espresso with PGI versions 11.10 through 13.2 on a HPC system.

Compilation shows no errors but when trying to run jobs through PBS system, only 1 instance of pw.x appears to run in the computing node. If I try to run directly in the head node it seems to be OK (several instances of pw.x). If I compile with GNU compiler it all works well even through PBS (several instances of pw.x running on computing nodes).

Anyone has any ideas? Thanks in advance

I’m sorry if this is not the appropriate place for this question but have been trying to get it to work for a long time now and can’t seem to find the problem.

Hi asanchez,

We’re not sure what’s wrong but it does sound like a local issue. Maybe the exe was build to use dynamic shared libraries and the LD_LIBRARY_PATH environment variable isn’t getting set, or the PGI runtime libraries aren’t installed on the local node.

Can you try running a basic “hello world” program with and without the flag “-Bstatic”? Also, you may want to contact your local administrator to help.

  • Mat

% cat /opt/pgi/linux86-64/2013/EXAMPLES/MPI/mpihello/mpihello.f
program hello
include ‘mpif.h’
integer ierr, myproc
call mpi_init(ierr)
call mpi_comm_rank(MPI_COMM_WORLD, myproc, ierr)
print *, “Hello world! I’m node”, myproc
call mpi_finalize(ierr)