From owner-nwchem-users@emsl.pnl.gov Thu Dec 18 18:00:40 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 mBJ20d5e028073 for ; Thu, 18 Dec 2008 18:00:40 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id mBJ20d0S028072 for nwchem-users-outgoing-0IhS; Thu, 18 Dec 2008 18:00:39 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 4.4 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AiwCALOOSknRVcbmkGdsb2JhbACTIj4BAQEBCQkMBxEDqnJYg1SBBIt9AQMBA4MD X-IronPort-AV: E=Sophos;i="4.36,246,1228118400"; d="scan'208";a="61665925" DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=gmail.com; s=gamma; h=domainkey-signature:received:received:message-id:date:from:to :subject:cc:in-reply-to:mime-version:content-type :content-transfer-encoding:content-disposition:references; bh=m4xpHiuZyPTkothQ3NlZJSxVe4QRhdYUNL9sQHB2b94=; b=SSkJ0gSVrcRGk3uipRmBrWt4wBGZ382fKgAHorpK35E8PM8mNwScUJrY1jBcIOPby+ eguEvLwarZZij4LMxt++eK2QzYMoU+1K0x7+YvvB2HNN9gi1XzxTLocn+0f+WgDJj/CO psVAYeXogCE3Mnq7ZuKFlBZcvzhAU7e0Jpkx4= DomainKey-Signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=message-id:date:from:to:subject:cc:in-reply-to:mime-version :content-type:content-transfer-encoding:content-disposition :references; b=HgO/UHjySgYBjytsbhmHLRCHJmUO5GiV9epvoitIE1LoC/vLGP0fSkePlW2IkjzimW 68N2HMJrGQ19sBDuqogjsFDHUCfIupU5UCuVVU0a8MPUOeOAAG60qwwWP1+9CL15Es+m 3+NAKgoVCfKFDGJPq4KVwQRnTlwFnHK3aV2c0= Message-ID: <96f4bb620812181800t58574b96mca5c09b4a078e244@mail.gmail.com> Date: Thu, 18 Dec 2008 20:00:12 -0600 From: "Jeff Hammond" To: "Chang, Christopher" Subject: Re: [NWCHEM] nga_put_common:cannot locate region Cc: nwchem-users@emsl.pnl.gov In-Reply-To: MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline References: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk You have two problems: 1. Mulliken analysis does not work for bq charges. 2. The vectors file needs the full path specified. The job runs fine without bq charges when the vector path is given but I gather bq is not compatible with Mulliken analysis. I have no solution but I assume there is an incompatibility having to do with bq not being real atoms with a density matrix but being counted as such in the geometry module. Hopefully someone else will comment in more detail. If you add basis functions for the bq charges, the Mulliken analysis works. Since the zeta->infinity limit of a Gaussian corresponds to a delta function, perhaps you can get something useful by using a really big exponent single zeta basis on the bq "atoms". Jeff On Thu, Dec 18, 2008 at 7:41 PM, Chang, Christopher wrote: > Hi, > > With the following input (this is a test job, hence the small basis): > > START H2 > MEMORY total 2000 mb > SCRATCH_DIR . > > title "H2 and point charges, ccpV8Z first s function" > geometry > symmetry c1 > h -0.375 0.000 0.000 > h 0.375 0.000 0.000 > bq -1.000 0.500 0.000 charge -2.0 > bq -1.000 -0.500 0.000 charge 3.0 > bq 1.000 0.250 0.000 charge -1.0 > end > > basis spherical > h s > 13940.8000000 0.00000301 > 3471.4300000 0.00000544 > 1903.1800000 0.00001785 > 623.2860000 0.00007195 > 290.3600000 0.00012055 > 126.5850000 0.00052527 > 44.6955000 0.00201384 > 16.0038000 0.00687086 > end > scf > vectors output firsts.movecs > end > dplot > gaussian > title "H2 cc-pV8Z first s function" > spin total > vectors firsts.movecs > limitxyz > -2.000 2.000 40 > -1.000 1.000 20 > -0.500 0.500 10 > output first_s.cube > end > task scf > task dplot > ---- > > running on a single dual-(single core)die AMD64 node initiated with > > mpirun nwchem temp.nwchem >& $PBS_O_WORKDIR/temp.log > > I get the following during the post-SCF Mulliken analysis: > > ... > > Mulliken analysis of the total density > -------------------------------------- > 0:0:nga_put_common:cannot locate region: [3:3 ,3:3 ]:: -992 > 0:0:nga_put_common:cannot locate region: [3:3 ,3:3 ]:: -992 > Last System Error Message from Task 0:: Inappropriate ioctl for device > [node083:30698] MPI_ABORT invoked on rank 0 in communicator MPI_COMM_WORLD > with errorcode -992 > 1:1:nga_put_common:cannot locate region: [4:4 ,4:4 ]:: -992 > 1:1:nga_put_common:cannot locate region: [4:4 ,4:4 ]:: -992 > Last System Error Message from Task 1:: No such file or directory > [node083:30699] MPI_ABORT invoked on rank 1 in communicator MPI_COMM_WORLD > with errorcode -992 > > If I run on only 1 of the 2 chips in the node: > > Mulliken analysis of the total density > -------------------------------------- > 0:0:nga_put_common:cannot locate region: [3:3 ,3:3 ]:: -992 > 0:0:nga_put_common:cannot locate region: [3:3 ,3:3 ]:: -992 > Last System Error Message from Task 0:: Inappropriate ioctl for device > [node065:04413] MPI_ABORT invoked on rank 0 in communicator MPI_COMM_WORLD > with errorcode -992 > > What might be happening here? > > Thanks; Chris > > -- Jeff Hammond The University of Chicago http://home.uchicago.edu/~jhammond/