From owner-nwchem-users@emsl.pnl.gov Tue Nov 20 12:36:00 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id lAKKZxaP010399 for ; Tue, 20 Nov 2007 12:36:00 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lAKKZxWc010398 for nwchem-users-outgoing-0915; Tue, 20 Nov 2007 12:35:59 -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: 5.9 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAHfUQkeBGwLKn2dsb2JhbACBW407AQEBAQcEBgkggQ8 X-IronPort-AV: E=Sophos;i="4.21,443,1188802800"; d="scan'208";a="57142491" X-DKIM: Sendmail DKIM Filter v2.3.2 mailrelay1.tugraz.at lAKKZhRx014057 DKIM-Signature: v=1; a=rsa-sha256; c=simple/simple; d=tugraz.at; s=mailrelay; t=1195590947; bh=NbJjzF+LW/nEegW8i/rL0RPwrjJfIvUDTbEwg yZ3+1I=; h=From:Organization:To:Subject:Date:User-Agent:References: In-Reply-To:MIME-Version:Content-Type:Content-Transfer-Encoding: Content-Disposition:Message-Id:X-Spam-Scanner:X-Spam-Score-relay: X-Scanned-By; b=CJ6StTDUTZBRBDkldLOUWU6ssxBa6AVQLsVwTlA1nULmEVFxSQ Ks1SfPLQmhmIYREen4Hq30LpVeuXj+4bLM5barnLxJODhs4SrlFyPMmfCL31+zeSbmG 0n5KMLdabJg4Hi+ft+9Zd+IDGwWKftXB1r4HesrxGHgcRseYhnHxIc= From: =?iso-8859-15?q?J=F6rg_Sa=DFmannshausen?= Organization: TU-Graz, ICTOS To: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] NWChem 5.0 compilation Opteron: Problems with pspw.nw (NaN) Date: Tue, 20 Nov 2007 21:35:43 +0100 User-Agent: KMail/1.9.5 References: <200711192209.05229.sassmannshausen@tugraz.at> <200711201933.41186.sassmannshausen@tugraz.at> <47432BAD.7010608@pnl.gov> In-Reply-To: <47432BAD.7010608@pnl.gov> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-15" Content-Transfer-Encoding: 8bit Content-Disposition: inline Message-Id: <200711202135.44030.sassmannshausen@tugraz.at> X-Spam-Scanner: SpamAssassin 3.002003 X-Spam-Score-relay: -2.6 X-Scanned-By: MIMEDefang 2.63 on 129.27.10.18 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear all, > It seems the dependencies messed up your compilation. So please delete > any dependencies files by doing 'make clean' under your $NWCHEM_TOP/src, > then continue to your last step compilation "make FC=ifort USE_64TO32=y > HAS_BLAS=yes BLASOPT="-L/opt/acml4.0.1/ifort64/lib/ -lacml" right, the binaries are compiled now, the one test job which I used as an acid test was running ok. I managed to link it against mkl 10.0.011 (em64t); acml 4.0.x and acml3.6.0 gave segfaults. I tried ATLAS3.8.0 as well, but I had too many missing dependencies so I gave up on that. I am now going to run the testjobs and see if t he results are correct. The problem was obviously twofolded: - I did not do the make 64_to_32 conversion as I was confused (I assumed I have to do that if I want to use 32bit libraries) - after the conversion, I had to do an additional make clean, even though I started from scratch. I have not tried intels lates (10.x ) fortran compiler. Many thanks for all your suggestions, lets hope the tests are running ok Best wishes Jörg > Jörg Saßmannshausen wrote: > > Dear Dunyou > > > > I started all over again: > > - unpacked the tarfile > > - set up the environment > > - set up the configuration (make FC=ifort nwchem_config) > > - did the conversion (make FC=ifort 64_to_32) > > - tried to build the binaries: > > make FC=ifort USE_64TO32=y HAS_BLAS=yes > > BLASOPT="-L/opt/acml4.0.1/ifort64/lib/ -lacml" > > > > and the script is bombing out: > > make[1]: *** No rule to make target > > `/usr/local/src/nwchem-5.0_new/src/include/typesf2c.h', needed by > > `/usr/local/src/nwchem-5.0_new/lib/LINUX64/libnwcutil.a(c_inp.o)'. Stop. > > > > I think that was the problem I had the last time and thus I skipped the > > step with the conversion. > > > > Any ideas what is wrong now? > > > > FYI: As for Intel 10.x: ifort -V does no longer gives the EMT output, so > > if one wants to use the 10.x version the config.h files needs to be > > patched. > > > > Best wishes > > > > Jörg -- ************************************************************* Jörg Saßmannshausen Institut für chemische Technologie organischer Stoffe TU-Graz Stremayrgasse 16 8010 Graz Austria phone: +43 (0)316 873 8954 fax: +43 (0)316 873 4959 homepage: http://sassy.formativ.net/