Problem with input for NWChem 6.1.1 and 6.5


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2:44:37 AM PST - Tue, Feb 10th 2015
Hello,
I successfully used NWChem 6.1.1 on CRAY using this input:
Quote:INPUT
START Al2O3-newcluster-OD_BS
memory stack 1024 mb heap 1024 mb global 2048 mb noverify
geometry units angstroms noautosym noautoz
//
// list of 303 atoms
//
END
BASIS "ao basis" PRINT
  1. BASIS SET: (3s) -> [2s]
H S
     5.4471780              0.1562850        

     0.8245470              0.9046910
H S
     0.1831920              1.0000000
  1. BASIS SET: (6s,3p) -> [3s,2p]
O S
   322.0370000              0.0592394        

    48.4308000              0.3515000        

    10.4206000              0.7076580
O SP
     7.4029400             -0.4044530              0.2445860        

     1.5762000              1.2215600              0.8539550
O SP
     0.3736840              1.0000000              1.0000000
  1. BASIS SET: (9s,6p) -> [4s,3p]
Al S
   775.7370000              0.0668347        

   116.9520000              0.3890610        

    25.3326000              0.6694680
Al SP
    29.4796000             -0.1079020              0.1175740        

     6.6331400              0.1462450              0.4611740        

     1.7267500              0.9237300              0.6055350
Al SP
     0.9461600             -0.3203270              0.0519383        

     0.2025060              1.1841200              0.9726600
Al SP
     0.0639088              1.0000000              1.0000000
END

set fock:replicated logical .false.
set geometry:actlist 1:207
DFT 
print "convergence"

direct

XC b3pw91

iterations 9999

convergence energy 1e-6

convergence damp 30
END
DRIVER
MAXITER 999

xyz Al2O3_newcluster

EPREC 1e-6
END
task dft optimize
title "Optimized geometry"
dft
XC b3pw91

mulliken

iterations 9999
end
task dft energy

In NWChem 6.1.1, in result i get number of created .xyz files and calculated Total DFT energy. OUTPUT
Using NWChem 6.5 program creates only number of .gridpts files and doesn't calculate geometry. I use same or more processors for both programs, while NWChem 6.5 is running on more powerfull Xeons (16 processors per node). OUTPUT
Here is submission script for Xeon:
Quote:username
#!/bin/bash
 #SBATCH -J water_test                # jobname

 #SBATCH -A CORRADEF           # project name

 #SBATCH -N 32                    # number of nodes

 #SBATCH -n 16                   # number of tasks

 #SBATCH -o %j.out               # strout filename (%j is jobid)

 #SBATCH -e %j.err               # stderr filename (%j is jobid)

 #SBATCH -t 24:00:00             # execute time

 # mpirun -np
export ARMCI_DEFAULT_SHMMAX=8192
export NWC_RANKS_PER_DEVICE=0
export OMP_NUM_THREADS=4
export MIC_USE_2MB_BUFFER=16K
export ARMCI_OPENIB_DEVICE=mlx4_0
module load intel bullxmpi srun

mpirun -np 16 /csc/scratch2/kotomin/nwchem nwchem.nw


I just noticed that NWChem6.5 output shows that I use only 16 processors, but I see in system that process is running on 32 nodes.
So where the problem might be?

thank you!