CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue


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2:27:15 PM PDT - Wed, Jun 20th 2018
The TCE input block reads:
Quote:username

tce
 ccsd(t)

 FREEZE atomic

 thresh 1e-6

 maxiter 100
end


I am currently using 10 nodes with 20 cores per node. The memory on each core is 6GB. The job script reads:
Quote:username
#!/bin/bash
  1. SBATCH --job-name=vim
  2. SBATCH --partition=kill.q
  3. SBATCH --exclusive
  4. SBATCH --nodes=10
  5. SBATCH --tasks-per-node=20
  6. SBATCH --cpus-per-task=1
  7. SBATCH --error=%A.err
  8. SBATCH --time=0-10:59:59 ## time format is DD-HH:MM:SS
  9. SBATCH --output=%A.out

export I_MPI_FABRICS=shm:tmi
export I_MPI_PMI_LIBRARY=/opt/local/slurm/default/lib64/libpmi.so

source /global/opt/intel_2016/mkl/bin/mklvars.sh intel64

module load intel_2016/ics intel_2016/impi

export NWCHEM_TARGET=LINUX64
  1. CHANGE TO THE CORRECT PATH
export ARMCI_DEFAULT_SHMMAX=8096
export MPIRUN_PATH="srun"
export MPIRUN_NPOPT="-n"
export INPUT="vim"

$MPIRUN_PATH $MPIRUN_NPOPT ${SLURM_NTASKS} $NWCHEM_EXECUTABLE $INPUT.nw


Thank you!