From owner-nwchem-users Wed Sep 10 19:53:41 2003 Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.8.8+Sun/8.8.5) id TAA29738 for nwchem-users-outgoing; Wed, 10 Sep 2003 19:50:19 -0700 (PDT) From: h.fruchtl@fle.fujitsu.com Date: Thu, 11 Sep 2003 03:39:05 +0100 Subject: RE: NWCHEM binaries and MPI To: 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-000-7feeb87d-052c-45cf-87de-94cef5a250b5" Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------=_NextPartTM-000-7feeb87d-052c-45cf-87de-94cef5a250b5 Content-Type: text/plain Yes, you need to compile it differently if you want to use it with MPI. On a cluster, there's no real advantage to that (at least in my experience), unless you have a fast MPI library that bypasses TCP/IP and/or uses a faster network (Myrinet, etc.). HTH, Herbert -----Original Message----- From: nwchem@kressworks.com [mailto:nwchem@kressworks.com] Sent: 10 September 2003 23:22 To: nwchem-users@emsl.pnl.gov Subject: NWCHEM binaries and MPI I have downloaded and installed the NWCHEM binaries on my 5 node, 10 processor beowulf cluster running RedHat Linux v 7.3. I have run the parallel NWCHEM using the associated 'parallel' executable and it works fine over my small cluster. The documentation indicates that NWCHEM will also run using MPI and the 'mpirun' command. However, when I try mpirun -np 4 -machinefile machines nwchem test_n2.inp > test.out I get the following in the output file: argument 1 = test_n2.inp argument 2 = -p4pg argument 3 = /s1/PI7818 argument 4 = -p4wd argument 5 = /s1 ... Job information --------------- hostname = master.bw01.kressworks.com program = /s1/nwchem date = Wed Sep 10 22:11:05 2003 compiled = Tue May 20 13:23:02 PDT 2003 source = /home/edo/nwchem-4.5 nwchem branch = 4.5 input = water_test.inp prefix = h2o. data base = ./h2o.db status = startup nproc = 1 time left = -1s NOTE: the nproc=1, and the -p4pg=/s1/PI7818 So, the PROCGRP is apparently being autogenerated by NWCHEM and is called PI7818. The -machinefile machines specification (which works just fine with my other MPI applications) is being ignored. The contents of PI7818 are: master.bw01.kressworks.com 0 /s1/nwchem n01.bw01.kressworks.com 1 /s1/nwchem master.bw01.kressworks.com 1 /s1/nwchem n01.bw01.kressworks.com 1 /s1/nwchem which is consistent with -np 4 but I have NO idea from where NWCHEM is getting this info. nproc should be 4, but it is set to 1. Do I need to compile NWCHEM on my system to get it to work properly with MPI? Where is NWCHEM getting its info for its autogeneration of the PROCGRP file? How do I get NWCHEM to recognize the -np 4 directive? The manual is a bit sketchy about the details of running NWCHEM with MPI so any and all help would be appreciated. Jim ------=_NextPartTM-000-7feeb87d-052c-45cf-87de-94cef5a250b5 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-000-7feeb87d-052c-45cf-87de-94cef5a250b5--