Sefault

[Francesco Pietra]

I can't run a simple geom opt and the error message (segfault) does not help much

INPUT

echo

start molecule

title "9-opt_HF"
charge 1

geometry units angstroms print xyz autosym
   C        1.90540        0.47370       -0.07550

............

H        2.25410       -1.41240       -0.86170
end

basis
  * library 3-21G
end

task scf optimize

JOB (SLURM, attempting to run on all 36 cores of the node)

#!/bin/bash
#SBATCH --time=00:30:00        # Walltime in hh:mm:ss
#SBATCH --nodes=1              # Number of nodes
#SBATCH --ntasks-per-node=36   # Number of MPI ranks per node    
#SBATCH --mem=118000           # Per nodes memory request (MB)
#SBATCH --account=xxxxx
#SBATCH --job-name=9-opt_HF
#SBATCH --output 9-opt_HF.out
#SBATCH --error 9-opt_HF.err
#SBATCH --partition=gll_usr_prod

module load profile/phys
module load autoload nwchem/6.8
#
INPUT_FILE=9-opt_HF.nw

 mpirun nwchem $INPUT_FILE &> 9-opt_HF.log

ERROR

nwchem:37864 terminated with signal 11 at PC=2ab707841e67 SP=7fffcd48ac20.  Backtrace:

thanks for advice

[Edoardo Aprà]

Since you are you using a Slurm submit script, my guess is that you are using NWChem at a computing center where NWChem has been installed.

If this is case, it is more likely that the scientific consultants of the computing center are in a better position to help you.

Having said that, I could speculate one cause for your failure being the fact that nwchem cannot find the input file.

Could you add the following line prior to the mpirun line

 head $INPUT_FILE

One more thing, please attach complete input, output and error files since truncated files might not contain important details.

[Francesco Pietra]

Thanks. I have difficulties in using this forum. I tried to inform that the problem was solved: nwchwm 7.0.0 had been compiled at the cluster a few days ago without informing the users. i was trying 6.5

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