From owner-chemistry@ccl.net Sun Sep 29 04:51:01 2013 From: "=?UTF-8?Q?=22Steffen_M=C3=B6ller=22?= steffen_moeller|a|gmx.de" To: CCL Subject: CCL: Compiling nwchem-6.3 in redhat linux Message-Id: <-49209-130929044622-6900-umfuewUf7Lr1WyIB6sKbWw * server.ccl.net> X-Original-From: =?UTF-8?Q?=22Steffen_M=C3=B6ller=22?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Sun, 29 Sep 2013 10:46:12 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?=22Steffen_M=C3=B6ller=22?= [steffen_moeller-,-gmx.de] Hello, Debian (and Ubuntu, Mint and other derivatives with it) already have an NWCHEM package http://packages.qa.debian.org/n/nwchem.html If already using any of these distros, for bits and pieces of your particular interest to be changed it is worthwhile to contact Debian's debichem mailing list. If the below suggested build_nwchem script fails, it is very appealing, to adapt their build instructions for your local Linux installation, have a peek at how they did it on http://anonscm.debian.org/viewvc/debichem/unstable/nwchem/debian/rules?revision=4593&view=markup which is CURDIR=`pwd`  mkdir -p $(CURDIR)/bin/${NWCHEM_TARGET}  (cd $(CURDIR)/doc && make pdf)  (cd $(CURDIR)/src && NWCHEM_TOP=$(CURDIR) make nwchem_config)  (cd $(CURDIR)/src && make)  (cd $(CURDIR)/src/util && make)  (cd $(CURDIR)/src && make link)   Cheers, Steffen Gesendet: Samstag, 28. September 2013 um 22:54 Uhr Von: "Marcel Swart marcel.swart^^^icrea.cat" An: "Möller, Steffen " Betreff: CCL: Compiling nwchem-6.3 in redhat linux You could try with:   export LARGE_FILES=true export NWCHEM_TOP=/home/user1/nwchem export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES="smallqm"   export FC=mpif90 export CC=mpicc   export USE_MPI="y"   export MPI_LOC=$OMPI export MPI_LIB=$MPI_LOC/lib64 export MPI_INCLUDE=$MPI_LOC/include   export BLASOPT=" "   cd $NWCHEM_TOP ./contrib/distro-tools/build_nwchem   On 28 Sep 2013, at 18:41, John Keller jwkeller^alaska.edu[http://alaska.edu] wrote:  Dear Shilpi,This request should go to the NWChem community/compiling users forum. The NWChem developers answer compile questions directly on that forum. http://www.nwchem-sw.org/index.php/Special:AWCforum[http://www.nwchem-sw.org/index.php/Special:AWCforum]  John KellerUniversity of Alaska Fairbanks     On Sat, Sep 28, 2013 at 3:23 AM, Shilpi V shilpigre-*-gmail.com[http://gmail.com/] wrote: Sent to CCL by: "Shilpi  V" [shilpigre---gmail.com[http://shilpigre---gmail.com/]] Dear all, I have tried installing Nwchem-6.3 following the instructions given in the INSTALL file. I did the following steps make -v export LARGE_FILES TRUE export USE_NOFSCHECK TRUE export TCGRSH=/usr/local/bin/ssh export NWCHEM_TOP=/home/user1/nwchem export NWCHEM_TARGET LINUX64 cd $NWCHEM_TOP/src make nwchem_config NWCHEM_MODULES=pnnl make >& make.log Here, the make.log gives the following, config/makefile.h:145: /home/user1/nwchem/-6.3/src/config/nwchem_config.h: No such file or directory ----- You must set NWCHEM_MODULES to the list of modules to be included in NWChem builds. The following modules are known: NWints atomscf ddscf develop gradients moints nwdft nwxc rimp2 stepper driver optim scfaux cphf ccsd vib mcscf prepar esp hessian plane_wave selci dplot mp2_grad oimp2 qhop property nwpw fft rimp2_grad python argos analyz diana nwmd cafe space drdy vscf uccsdt qmmm rism qmd etrans tce geninterface bq cons perfm dntmc transport smd nbo dangchang leps ccca The following shorthand names are also recognized: all qm md classical tps alldev pnnl pnnldev smallqm You must define NWCHEM_TARGET in your environment to be the name of the machine you wish to build for ... for example setenv NWCHEM_TARGET SOLARIS Known targets are SOLARIS, SGI_N32, ... See the INSTALL instructions for a complete list make: *** [error2] Error 2 Please, make me get rid of this error and install Nwchem successfully. Thank You, V. ShilpiE-mail to subscribers: CHEMISTRY#,#ccl.net[CHEMISTRY#,#ccl.net] or use:      [http://www.ccl.net/cgi-bin/ccl/send_ccl_message] E-mail to administrators: CHEMISTRY-REQUEST#,#ccl.net[CHEMISTRY-REQUEST#,#ccl.net] or use      [http://www.ccl.net/cgi-bin/ccl/send_ccl_message]     [http://www.ccl.net/chemistry/sub_unsub.shtml][http://www.ccl.net/] Job: http://www.ccl.net/jobs[http://www.ccl.net/jobs][http://server.ccl.net/chemistry/announcements/conferences/][http://www.ccl.net/chemistry/searchccl/index.shtml]      [http://www.ccl.net/spammers.txt][http://www.ccl.net/chemistry/aboutccl/instructions/]    =================================== Prof. Dr. Marcel Swart ICREA Research Professor at Institut de Química Computacional i Catàlisi Universitat de Girona Facultat de Ciències Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart-.-icrea.cat[marcel.swart-.-icrea.cat] marcel.swart-.-udg.edu web http://www.marcelswart.eu[http://www.marcelswart.eu] vCard addressbook://www.marcelswart.eu/MSwart.vcf ===================================