From chemistry-request@www.ccl.net Mon Nov 30 08:28:58 1998 Received: from hartree.chem.kuleuven.ac.be (hartree.quantchem.kuleuven.ac.be [134.58.49.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA06029 Mon, 30 Nov 1998 08:28:56 -0500 (EST) Received: from localhost (hans@localhost) by hartree.chem.kuleuven.ac.be (8.9.0/8.9.0) with ESMTP id OAA23488 for ; Mon, 30 Nov 1998 14:28:42 +0100 Date: Mon, 30 Nov 1998 14:28:41 +0100 (NFT) From: Hans Vansweevelt Reply-To: Hans.Vansweevelt@chem.kuleuven.ac.be To: chemistry@www.ccl.net Subject: CCL: Parallel Gaussian 98 on SP2 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear, does anyone has experience with Gaussian 98 on an SP2-machine ? I have compiled a Linda version of the program according to the instructions. When I try to run a parallel job, gaussian starts n copies of the parallel routines, but all on the same node. In the output, there is indeed the line : Will use up to 4 processors via shared memory. Can someone tell me how I can make Gaussian run on n nodes, instead of n times on 1 node ? The test-programs of the linda-distribution run without problem on the given number of nodes. Many greetings, Hans Hans Vansweevelt Labo for Quantumchemistry Hans.Vansweevelt@chem.kuleuven.ac.be Celestijnenlaan 200F Tel. : (32) 16 327595 B-3001 Heverlee Fax. : (32) 16 327992 Belgium From chemistry-request@www.ccl.net Mon Nov 30 12:19:40 1998 Received: from sun.rhrk.uni-kl.de (sun.rhrk.uni-kl.de [131.246.137.50]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA21037 Mon, 30 Nov 1998 12:19:37 -0500 (EST) Received: from aix12.rhrk.uni-kl.de ( aix12.rhrk.uni-kl.de [131.246.137.12] ) by sun.rhrk.uni-kl.de id aa06696 for ; 30 Nov 98 18:20 MET Received: from aixd1.rhrk.uni-kl.de(really [131.246.137.210]) by aix12.rhrk.uni-kl.de via smtpd with smtp id for ; Mon, 30 Nov 1998 18:18:57 +0100 (MEZ) (Smail-3.2.0.95 1997-May-7 #6 built 1997-Sep-24) Received: by aixd1.rhrk.uni-kl.de via send-mail with stdio id for chemistry@www.ccl.net; Mon, 30 Nov 1998 18:18:53 +0100 (MEZ) (Smail-3.2.0.95 1997-May-7 #6 built 1997-Sep-24) Message-Id: Date: Mon, 30 Nov 1998 18:18:53 +0100 (MEZ) From: Elmar Gerwalin To: chemistry@www.ccl.net Subject: Calculate Heat of formation ? Hi I want to use Gaussian94 to calculate the heat of formation for organic compounds. Do I have to perform a frequency calculation to get the Zero point vinbration energy to get correct results ? Or is there a better way to get the values ? Thanks for any help Bye yours elmar From chemistry-request@www.ccl.net Sun Nov 29 20:42:34 1998 Received: from blucher.qf.ub.es (blucher.qf.ub.es [161.116.73.138]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA03764 Sun, 29 Nov 1998 20:42:32 -0500 (EST) Received: from payes (payes.red.retevision.es [62.81.62.7]) by blucher.qf.ub.es (8.8.5/8.8.5) with SMTP id CAA14530; Mon, 30 Nov 1998 02:30:02 +0100 Message-ID: <199811300242250739.00FD2F6D@blucher.qf.ub.es> In-Reply-To: References: X-Mailer: Calypso Version 2.40.40 Date: Mon, 30 Nov 1998 02:42:25 +0100 From: "Juan Miguel Bocanegra" To: kiralj@rudjer.irb.hr, chemistry@www.ccl.net Subject: Re: free F compiler for Linux Hi Rudolf, At the standard linux ftp repositories you may find g77 and fort77-f77. The first is a real compiler and comes with the egcs package (as .rpm and I suppose also in .tgz and .deb); the second one is a front-end to the f2c translator, either written in Perl or shell. Besides that you have the NAGWare f95 compiler from NAG, www.nag.com, who offer a 30-day demo. Hope this helps, JM *********** REPLY SEPARATOR *********** On 30/11/98, at 1:47, Rudolf Kiralj wrote: >Dear netters, > >does somebody know where I can find a free fortran compiler for Linux >platform? > >Thanks in advance for any help, information or suggestion > > >Rudolf Kiralj >Rudjer Boskovic Institute >Bijenicka 54 >POB 1016 >10001 Zagreb >CROATIA >E-mail: kiralj@rudjer.irb.hr --- Juan Miguel Bocanegra Moron (mailto:juanmi@blucher.qf.ub.es) Grup de Cinetica i Dinamica de Reaccions Elementals DEPARTAMENT DE QUIMICA FISICA-UNIVERSITAT DE BARCELONA Marti i Franques, 1 08023 Barcelona SPAIN tel: ++34 93 402-1224 http://www.qf.ub.es/area3/jbm.html From chemistry-request@www.ccl.net Sun Nov 29 23:38:01 1998 Received: from physics.cennas.nhmfl.gov (physics.cennas.nhmfl.gov [146.201.220.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA04217 Sun, 29 Nov 1998 23:38:01 -0500 (EST) Received: from localhost (boufer@localhost) by physics.cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id AAA26281; Mon, 30 Nov 1998 00:40:24 -0500 (EST) X-Authentication-Warning: physics.cennas.nhmfl.gov: boufer owned process doing -bs Date: Mon, 30 Nov 1998 00:40:24 -0500 (EST) From: Ahmed Bouferguene X-Sender: boufer@physics To: Rudolf Kiralj cc: chemistry@www.ccl.net Subject: Re: free F compiler for Linux On Sat, 28 Nov 1998, Rudolf Kiralj wrote: > > > > Dear netters, > > does somebody know where I can find a free fortran compiler for Linux > platform? You should try the lahey site : http://www.lahey.com/ -- Ahmed