Compiling NWChem 6.3 on a Cray XC30


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Hi,

I am compiling NWChem 6.3 on the Cray XC30 "Sisu" of CSC, Finland. The executables are created successfully, but I'm not sure if they work correctly as I get errors already with the first test case I try. The test case in question is the C240 Buckyball given in the Benchmarks section of this website. This test case worked well with NWChem 6.1.1 but with version 6.3 it fails with the error message:


dft energy failed
0
This type of error is most commonly associated with calculations not reaching convergence criteria


Here is the batch job script for my test run:

  #!/bin/sh
#SBATCH --job-name=c240_pbe0
#SBATCH --output=c240_pbe0.%J.out
#SBATCH --error=c240_pbe0.%J.err
#SBATCH --tasks=512
#SBATCH --tasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --partition=small
export HUGETLB_MORECORE=yes
export HUGETLB_DEFAULT_PAGE_SIZE=8M
#sed -i 's%scratch_dir /scratch%%g' Input_c240_pbe0.nw
aprun -n 512 -N 16 nwchem Input_c240_pbe0.nw

In compiling I followed strictly the instructions given at:
http://nwchemgit.github.io/index.php/Compiling_NWChem#How-to:_Cray_platforms

I got several warnings, but the executables were created successfully. The warnings looked like this:


libhugetlbfs [sisu-login5:9779]: WARNING: No mount point found for default hugepage size. Using first available mount point.
libhugetlbfs [sisu-login5:9779]: WARNING: Hugepage size 2097152 unavailable


During execution, I got more warnings and errors:


LIBDMAPP WARNING: invalid value 0 for queue_depth. See dmapp.h for valid options. Defaulting to DMAPP_QUEUE_DEFAULT_DEPTH
LIBDMAPP WARNING: invalid value 0 for queue_nelems. See dmapp.h for valid options. Defaulting to DMAPP_QUEUE_DEFAULT_NELEMS



libhugetlbfs [nid00080:28446]: WARNING: New heap segment map at
0xa0000000 failed: Cannot allocate memory



Rank 0 [Thu Oct 10 15:12:46 2013] [c0-0c1s4n0] application called MPI_Abort(comm=0x84000004, -1) - process 0
Program received signal SIGABRT: Process abort signal.


Any ideas how to fix the problem?