CCSD(T) - error for scandium (quartet) energy calculation


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7:14:28 AM PST - Sun, Nov 12th 2017
Quote:Edoapra Nov 10th 9:26 am
Please provide more details about your run: no. of processes used, value of ARMCI_NETWORK, etc ...



Dear Edoapra,

thank you for your help, I guess you need to know how my run-script file looks like, so:
this is it:

  1. !/bin/bash -l
  2. SBATCH -J a1_avtz
  3. SBATCH -C haswell
  4. SBATCH -p regular
  5. SBATCH -N 4
  6. SBATCH -t 05:00:00
  7. SBATCH -o Sc.o%j
  8. SBATCH --mail-type=BEGIN,END,FAIL
  9. SBATCH --mail-user=nothez@mail.com
module load nwchem
  1. for Edison which has 24 cores per node
  2. srun -n 48 nwchem test1.nw >& test1.out
    1. for Cori which has 32 cores per node:
srun -n 128 nwchem Sc.nw >& Sc.out