How much memory does NWChem need?


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Just Got Here
9:11:57 AM PDT - Fri, Jul 13th 2018
Hello guys,

I am running a frequency calculation with NWChem on NeSI pan cluster but every time I increased the number of cores up to 60 cores or memory, some tasks are killed. Please help me. Find below my input file and the batch file. Thanks


echo

start AZE_BH3

title "Azetidine-borane mp2 calculation"
charge 0

geometry units angstroms print xyz
symmetry cs
  N        0.63686        0.38325        0.00000

  C        0.09002       -0.53377        1.05721

  C       -0.82112       -1.18206        0.00000

  C        0.09002       -0.53377       -1.05721

  H       -0.36898        0.01458        1.87260

  H        0.85953       -1.20859        1.42649

  H       -1.81646       -0.75277        0.00000

  H       -0.87546       -2.26517        0.00000

  H       -0.36898        0.01458       -1.87260

  H        0.85953       -1.20859       -1.42649

  H        1.64797        0.46806        0.00000

  B       -0.01774        1.86256        0.00000

  H        0.38082        2.38875        1.01324

  H       -1.21447        1.67645        0.00000

  H        0.38082        2.38875       -1.01324
end

memory stack 1500 mb heap 600 mb global 1500 mb

basis spherical
 * library cc-pVTZ
end

mp2
 # Exclude core electrons from MP2 treatment

 freeze atomic
end

driver
clear
tight
end

task mp2 freq








  1. !/bin/bash -e
  2. SBATCH --job-name NWChem_job
  3. SBATCH --account uc00341
  4. SBATCH --time 2:00:00
  5. SBATCH --constraint avx
  6. SBATCH --tasks 10
  7. SBATCH --cpus-per-task 4
  8. SBATCH --tasks-per-node 5
  9. SBATCH --mem-per-cpu 8G
  10. SBATCH --output AZE_BH3_MP2_AVTZ3.out # Include the job ID in the names
  11. SBATCH --error AZE_BH3_MP2_AVTZ3.err # of the output and error files
  12. Since --output is set, there is no need to redirect output to a file
  13. on the NWChem command line.
export ARMCI_DEFAULT_SHMMAX=30000
module load OpenMPI/2.0.2-GCC-6.3.0
srun /projects/uc00341/nwchem/nwchem-6.8/bin/LINUX64/nwchem AZE_BH3_MP2_AVTZ3.nw