From owner-nwchem-users Thu Jul 10 13:39:24 2003 Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.8.8+Sun/8.8.5) id NAA08221 for nwchem-users-outgoing; Thu, 10 Jul 2003 13:23:03 -0700 (PDT) From: h.fruchtl@fle.fujitsu.com Date: Wed, 09 Jul 2003 10:27:15 +0100 Subject: RE: Parallel running jobs on Linux PC-Cluster To: zheng_guishan@yahoo.com, nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2656.59) Content-type: multipart/mixed; boundary="----=_NextPartTM-000-aabda6cf-c84c-468b-b945-ce94a3d83642" Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------=_NextPartTM-000-aabda6cf-c84c-468b-b945-ce94a3d83642 Content-Type: text/plain; charset="iso-2022-jp" Dear Guishan, Have a look at Appendix D of the manual ("Running NWChem"). You probably compiled without MPI, so you have to run it as a TCGMSG program via "parallel". That's covered in D.2. I can't access the web page from here, but everything in the LaTeX manual is on the web page as well. Probably even with the same chapter numbering. The User's Manual is at www.emsl.pnl.gov:2080/docs/nwchem/doc/user/. If you're using PBS, I can give you a program that creates a .p file from a batch job. HTH, Herbert -----Original Message----- From: Guishan Zheng [mailto:gzheng@emory.edu] Sent: 09 July 2003 06:38 To: NWchem users list Subject: Parallel running jobs on Linux PC-Cluster Dear all, Now, I've already installed NWCHEM4.5 on our PC-Cluster, which runs perfectly with shared memory on just one node. However, our purpose is to run jobs with distributed memory on as many PCs as possible. I tried to find the solution in NWChem Manual, but I didn't find it, maybe I miss it. Would anyone like to point me to some websites I could refer to or let me know how to do this? Thanks a lot. Sincerely, -- Guishan Zheng ----------------------------------------------------------- 1515 Pierce DR Atlanta, GA 30322 USA Phone: (1)404-668-4186(C), (1)404-727-2381(O) Fax:1-404-727-7412 ----------------------------------------------------------- 生命的可能，貴在自我實現；生命的欠缺，是努力的空間 ------=_NextPartTM-000-aabda6cf-c84c-468b-b945-ce94a3d83642 Content-Type: text/plain; name="InterScan_Disclaimer.txt" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="InterScan_Disclaimer.txt" This e-mail has been scanned by Trend InterScan Software. This e-mail (and its attachment(s) if any) is intended for the named addressee(s) only. It may contain information which is privileged and confidential within the meaning of the applicable law. Unauthorised use, copying or disclosure is strictly prohibited and may be unlawful. If you are not the intended recipient please delete this email and contact the sender via email return. Fujitsu Laboratories of Europe Ltd (FLE) does not accept responsibility for changes made to this email after it was sent. The views expressed in this email may not necessarily be the views held by FLE. Unless expressly stated otherwise, this email does not form part of a legally binding contract or agreement between the recipient and Fujitsu Laboratories of Europe Ltd (FLE). ------=_NextPartTM-000-aabda6cf-c84c-468b-b945-ce94a3d83642--