From owner-nwchem-users@emsl.pnl.gov Tue Jul 1 10:57:16 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m61HvESb028893 for ; Tue, 1 Jul 2008 10:57:15 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m61HvECn028892 for nwchem-users-outgoing-0915; Tue, 1 Jul 2008 10:57:14 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.27,732,1204531200"; d="scan'208";a="54780716" Message-ID: <486A6FF8.40100@pnl.gov> Date: Tue, 01 Jul 2008 10:57:12 -0700 From: Dunyou Wang User-Agent: Thunderbird 2.0.0.14 (X11/20080421) MIME-Version: 1.0 To: Bryan Putnam CC: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] NWChem-5.1 and pspw calculations References: <486A54CA.7080703@pnl.gov> In-Reply-To: Content-Type: text/plain; charset=US-ASCII; format=flowed Content-Transfer-Encoding: 7bit X-OriginalArrivalTime: 01 Jul 2008 17:57:12.0282 (UTC) FILETIME=[E37CD3A0:01C8DBA3] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk By the way, since you have a 64 bit platform, please set target as LINUX64 not LINUX. --Dunyou Bryan Putnam wrote: > On Tue, 1 Jul 2008, Dunyou Wang wrote: > >> What's your environmental setting for building the source ? --Dunyou > > This is my script for building, and no other NWCHEM-related variables were > set in my environment. Let me know if you need the output of "env" also. > As you can see, I've tried LINUX, LINUX64, and various version of mpich. > > Thanks, > Bryan > > > #!/bin/ksh > #------------------------------------------------------------------------ > # Korn shell script to build NWChem-5.1, Bryan Putnam, ITaP, 15-AUG-2006 > #------------------------------------------------------------------------ > # > #PBS -l nodes=1:ppn=1,walltime=20:00:00 > # > > set -a > NWCHEM_TARGET=LINUX > #NWCHEM_TARGET=LINUX64 > #NWCHEM_TARGET=LAPI > NWCHEM_TOP=$HOME/nwchem-5.1 > LARGE_FILES=TRUE > TCGRSH=/usr/bin/ssh > #ARMCI_NETWORK=SOCKETS > > # For MPICH build > USE_MPI=y > USE_MPIF=y > #MPI_LOC="/apps/steele/mpich-1.2.7p1/32/p4-pgi-7.1-6" > #MPI_LOC="/apps/steele/mpich-1.2.7p1/64/p4-pgi-6.0-5" > #MPI_LOC="/apps/steele/mpich-1.2.7p1/64/p4-intel-10.1.015" > #MPI_LOC="/apps/steele/mpich2-1.0.7/64/ssm-intel-10.1.015" > MPI_LOC="/apps/steele/mpich-1.2.7p1/32/p4-intel-9.0.025" > MPI_LIB=$MPI_LOC/lib > MPI_INCLUDE=$MPI_LOC/include > LIBMPI="-lfmpich -lmpich -lpmpich" > #LIBMPI="-lfmpich -lmpich" > set +a > > cd $NWCHEM_TOP > > echo "starting run: `date`" 1>&2 > > #. ${MODULESHOME}/init/sh; module load intel64/10.1.015 > . ${MODULESHOME}/init/sh; module load intel32/9.0.025 > > find . -name *.o -print -exec rm -f '{}' \; > find . -name *.a -print -exec rm -f '{}' \; > rm -rf $NWCHEM_TOP/$NWCHEM_TARGET/* > > cd $NWCHEM_TOP/src > make realclean > make nwchem_config NWCHEM_MODULES=all > #make FC=g77 CC=gcc > make_linux.log 2>&1 > make FC=ifort CC=icc > make_linux.log 2>&1 > #make FC=pgf77 CC=pgcc > make_linux.log 2>&1 > > cd $NWCHEM_TOP/src/util > make version > make > cd $NWCHEM_TOP/src > make link > > echo "run complete: `date`" 1>&2 > > >> Bryan Putnam wrote: >>> Hi, >>> >>> I'm attempting to run on of the nwchem sample examples in the >>> examples/pspw directory using NWChem-5.1, specifically NaCl.nw. Our >>> system is a LINUX64 cluster of 8-processor nodes running >>> >>> Red Hat Enterprise Linux AS release 4 (Nahant Update 6) >>> >>> I'll get a different error depending on how many nodes/processors I >>> select, but if I attempt to run on 2 processors on a single node, I'll >>> get the error >>> >>> 0:0:Pack_init:error pushing stack:: 0 >>> p0_25114: p4_error: : 0 >>> >>> Note that we've built nwchem on top of one of our mpich-1.2.7p1 builds. >>> >>> This job runs successfully using our build of NWChem-4.7, which was built in >>> the same manner, on the same OS, same system, etc. Any help would be >>> appreciated! >>> >>> Thanks, >>> Bryan >>> >>> >>> -- >>> Bryan Putnam >>> Rosen Center for Advanced Computing, Purdue University >>> Young Hall (Rm. 519) >>> 302 Wood Street >>> West Lafayette, IN 47907-2108 >>> Ph 765-496-8225 Fax 765-494-0566 >>> bfp@purdue.edu >>> http://www.rcac.purdue.edu >>> >>> >>> >> > > >