From owner-nwchem-users@emsl.pnl.gov Mon Sep 24 21:44:31 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l8P4iUOT006208 for ; Mon, 24 Sep 2007 21:44:31 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l8P4iUdf006207 for nwchem-users-outgoing-0915; Mon, 24 Sep 2007 21:44:30 -0700 (PDT) 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: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAGcv+EbDhkEEh2dsb2JhbACOLAEBAQgKJw X-IronPort-AV: E=Sophos;i="4.20,293,1186383600"; d="scan'208";a="33024671" From: "Vangelis Floros" To: "'Dunyou Wang'" Cc: Subject: RE: [NWCHEM] questions for compiling/running nwchem 5 Date: Tue, 25 Sep 2007 07:44:08 +0300 Organization: National and Kapodistrian University of Athens Message-ID: <001801c7ff2e$b6013760$4001a8c0@Pavilion> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-7" Content-Transfer-Encoding: 7bit X-Mailer: Microsoft Office Outlook 11 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.3138 Thread-Index: Acf+xo3W4uj2ZSvoQ7yyjCja3SDshgAZ+76A In-Reply-To: <46F7E06A.8050305@pnl.gov> Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Dunyou, Thanks for the hints. Yes you were right, my environment variables were a mess. I set them properly and it compiles fine now. Cheers Vangelis > -----Original Message----- > From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem- > users@emsl.pnl.gov] On Behalf Of Dunyou Wang > Sent: Monday, September 24, 2007 7:06 PM > To: floros@di.uoa.gr > Cc: nwchem-users@emsl.pnl.gov > Subject: Re: [NWCHEM] questions for compiling/running nwchem 5 > > Yes, the MPICH version won't work on your cluster, which compiled for > the shared memory machine. You need to use 'parallel' command to run the > binary compiled without MPICH (see the manual). > > There is something wrong with your compilation. Your compilation > supposes to pick up this flags "-DLINUX" for the compilation on a LINUX > target. Please check your environmental variable setup for your NWCHEM > compilation (see the INSTALL file under $NWCHEM_TOP directory). Then > just do "make FC=g77), you were going to see the compilation like this > for that strided.c file: > > gcc -O2 -finline-functions -funroll-loops -malign-double > -march=pentiumpro -I/home/edo/mpich.g77/include -DLINUX -DSYSV > -DDATA_SERVER -DSOCKETS -DMPI -DCOPY686 -c -o strided.o strided.c > > > Hope this helps > Dunyou > > > > floros@di.uoa.gr wrote: > > Hi, > > > > I?m in the process of compiling and installing nwchem and since this is > my first > > time I have lots of basic questions and I have already run into trouble. > > > > First of all I have download version 5.0, the source package and also > > precompiled binaries (nwchem-5.0-LINUX-RHELWS3-g77-MPICH-x86.tgz and > > nwchem-5.0-LINUX-RHELWS3-g77-x86.tgz). My system is running Scientific > Linux 3 > > on a 4-cpu Xeon machine. > > > > First I tried my luck with MPICH version and I run into trouble because > as I > > understand nwchem has been compiled with the shared memory version of > MPI and my > > MPICH installation supports ch_p4. Then I saw the instructions here > > http://www.emsl.pnl.gov/docs/nwchem/doc/user/node45.html and from what I > > understood, actually I can execute the simple pre-compiled version (not > the > > MPICH one) with mpirun in order to run nwchem in parallel and that for > the > > sharedmem version I don?t have to use mpirun at all, I just execute > nwchem by > > itself. Is this correct? > > > > In any case I decided to give it a try and compile the system from > sources with > > MPI (in order to force the ch_p4 device) but the build fails badly: > > > > … > > cc -O -I/usr/include -DRH -DMPI -c -o strided.o strided.c > > In file included from strided.c:2: > > armcip.h:188: syntax error before "armci_ihdl_t" > > armcip.h:206: syntax error before "armci_ihdl_t" > > armcip.h:209: syntax error before "armci_ihdl_t" > > armcip.h:335: syntax error before "armci_ihdl_t" > > armcip.h:339: syntax error before "armci_ihdl_t" > > armcip.h:343: syntax error before "armci_ihdl_t" > > armcip.h:345: syntax error before "nb_handle" > > armcip.h:347: syntax error before "armci_set_implicit_handle" > > armcip.h:347: warning: data definition has no type or storage class > > strided.c:430: syntax error before "armci_ihdl_t" > > strided.c: In function `armci_op_strided': > > . > > .(Lots of similar errors like below here) > > . > > strided.c:1973: `armci_ihdl_t' undeclared (first use in this function) > > strided.c:1973: syntax error before "usr_hdl" > > make[2]: *** [strided.o] Error 1 > > … > > > > I don?t have any special complier requirements (I use simple gcc 3.2.3) > and no > > fancy network configuration (simple fast Ethernet I?m afraid). > > > > Sorry for the long email for the rather naïve questions. Any help > will be > > appreciated. > > > > Vangelis > > > > > > > >