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From: Joseph Held <heldj@uni-koeln.de>
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] "STOP too many iterations" error by running the QA testsuite
Date: Wed, 1 Aug 2007 16:28:47 -0400
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Dear Members,

by running the $NWCHEM_TOP/QA/doqmtests.mpi script most of the 
testcalculations were stopped giving the error "STOP too many iterations".  I 
traced this error back to the file $NWCHEM_TOP/src/NWints/hondo/hnd_whermt.F. 
By manually changing maxit from the default of 20 to 40 and recompiling I got 
rid of the "too many iterations error", but still ~50% of the testjobs did 
not finish correctly.
I dont have a clue whats going wrong there, so I would really apreciate some 
help.

Thanks in advance

Joseph Held

P.S. I: 
I built nwchem-5.0 with the help of your mailing list (see the mail from Lars 
Packschies).
I used the following commands to compile it (executed in the nwchem root dir):

export PATH="/usr/voltaire/mpi.pathcc.rsh/bin:$PATH"
export LARGE_FILES="TRUE"
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET="LINUX64"
module load pathscale-compilers/2.4
export ARMCI_NETWORK="MELLANOX"
export USE_MPI="y"
export MPI_LOC="/usr/voltaire/mpi.pathcc.rsh"
export MPI_LIB="$MPI_LOC/lib"
export MPI_INCLUDE="$MPI_LOC/include"
export LIBMPI="-lmpich"
export IB_HOME="/usr/mellanox"
export IB_INCLUDE="$IB_HOME/include"
export IB_LIB="$MPI_LOC/lib"
cd src
make FC=pathf90 nwchem_config NWCHEM_MODULES=all
make FC=pathf90

P.S. II:
To run the doqmtests.mpi script I use following sge script (located in 
$NWCHEM_TOP/QA):

#!/bin/bash

#$ -S /bin/bash
#$ -pe devel8g 4
#$ -l h_rt=10:00:00
#$ -cwd
#$ -j y

source /home/heldj/.bashrc
export NWCHEM_TOP=/scratch/heldj/nw-01.08.07/nwchem-5.0
export NWCHEM_TARGET=LINUX64
export NWCHEM_EXECUTABLE=$NWCHEM_TOP/bin/$NWCHEM_TARGET/nwchem
export MPIRUN_PATH=/usr/voltaire/mpi.pathcc.rsh/bin/mpirun_ssh
export MPIRUN_NOPT=-np

./doqmtests.mpi 4 > mpi.log