From owner-nwchem-users@emsl.pnl.gov Fri Feb 23 11:00:18 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 l1NJ0Hut023116 for ; Fri, 23 Feb 2007 11:00:18 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l1NJ0HmP023115 for nwchem-users-outgoing-0915; Fri, 23 Feb 2007 11:00:17 -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: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAALrI3kWgWwR3h2dsb2JhbACPKAEBAQgOKmuSUQEBAYFJ X-IronPort-AV: i="4.14,212,1170662400"; d="scan'208"; a="21318266:sNHT23286501" Date: Fri, 23 Feb 2007 14:00:13 -0500 From: Edoardo Apra Subject: Re: [NWCHEM] Compiling for Mac OSX (Intel) In-reply-to: To: Alex Brown Cc: Dunyou Wang , nwchem-users Message-id: <45DF39BD.5040503@ornl.gov> MIME-version: 1.0 Content-type: text/plain; format=flowed; charset=ISO-8859-1 Content-transfer-encoding: 7bit User-Agent: Thunderbird 1.5.0.9 (Windows/20061207) References: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Alex recent gfortran versions generate the runtime I/O problem you reported when the -malign-double option is used. To turn off the -malign-double option, you would have to edit $NWCHEM_TOP/src/config/makefile.h at line 2191, and modify it from FOPTIONS= -malign-double# to FOPTIONS= #-malign-double# Edo Alex Brown wrote: > Hi All, > > I am trying to get NWCHEM running on my MacBook (OSX 10.4.8, > Intel). Based on previous messages to the list regarding a missing > library for the binary for the Intel-based Macs, I have been trying to > compile from source (NWCHEM 5.0, downloaded Feb. 22, 2007). Note I > also confirmed the missing library error for the binary myself. I have > tried several compiler combinations (always beginning a new compile > after "make realclean") and have yet to get a working executable. > Below I append the errors. Any help/advice would be greatly appreciated. > > Thanks, > Alex > > Option 1: Compiled using gfortran (4.3) and gcc (4.3). > setenv NWCHEM_TARGET MACX > make nwchem_config NWCHEM_MODULES=all > make FC=gfortran >& make.log > > An executable is created and except for numerous warnings in the log > file (most related to uninitialized variables or deprecated Fortran > constructs) all seems OK. Then when I try to run, I get the following > error: > > /opt/nwchem-5.0/bin/MACX/nwchem h2o.nw > At line 43 of file get_inp_file.F > Fortran runtime error: Missing initial left parenthesis in format > _getrusage > > Option 2: Compiled using ifort (9.1.036) and gcc (4.3). Also tried > with gcc (4.0) and icc 9.1.029 (CC=icc in make command) and similar > errors occur. > setenv NWCHEM_TARGET MACX > make nwchem_config NWCHEM_MODULES=all > make FC=ifort >& make.log > > Compilation aborts at the final linking stage. The end of the log file > is below. There is clearly a library compatibility problem however, I > am at a loss as how to sort it out. > > ifort -align -mp1 -w -g -vec_report3 -O0 -g > -L/opt/nwchem-5.0/lib/MACX -L/opt/nwchem-5.0/src/tools/lib/MACX -o > /opt/nwchem-5.0/bin/MACX/nwchem nwchem.o stubs.o -lnwctask -lccsd > -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -ldftgrad -lnwdft > -lgradients -lcphf -lesp -lddscf -lguess -lhessian -lvib -lnwcutil > -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lpaw -lpspw -lband > -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf > -lqmmm -lqmd -letrans -lpspw -ltddft -ltce -lbq -lcons -lperfm -lneb > -lnwcutil -lpario -lglobal -lma -lpeigs -lperfm -lcons -lbq > -lnwcutil -Wl,-framework -Wl,vecLib -lblas -llapack -lblas -larmci > -ltcgmsg -lSystemStubs > ld: warning multiple definitions of symbol _floor > /opt/intel/fc/9.1.036/lib/libimf.a(floor_stub.o) definition of _floor > in section (__TEXT,__text) > /usr/lib/libdl.dylib(s_floor.o) definition of _floor > ld: warning multiple definitions of symbol _atan > /opt/intel/fc/9.1.036/lib/libimf.a(atan_stub.o) definition of _atan in > section (__TEXT,__text) > /usr/lib/libdl.dylib(xmm_arcsincostan.o) definition of _atan > ld: warning multiple definitions of symbol _acos > /opt/intel/fc/9.1.036/lib/libimf.a(acos_stub.o) definition of _acos in > section (__TEXT,__text) > /usr/lib/libdl.dylib(xmm_arcsincostan.o) definition of _acos > ld: warning multiple definitions of symbol _sin > /opt/intel/fc/9.1.036/lib/libimf.a(sin_stub.o) definition of _sin in > section (__TEXT,__text) > /usr/lib/libdl.dylib(xmm_sincostan.o) definition of _sin > ld: warning multiple definitions of symbol _cos > /opt/intel/fc/9.1.036/lib/libimf.a(cos_stub.o) definition of _cos in > section (__TEXT,__text) > /usr/lib/libdl.dylib(xmm_sincostan.o) definition of _cos > ld: warning multiple definitions of symbol _exp > /opt/intel/fc/9.1.036/lib/libimf.a(exp_stub.o) definition of _exp in > section (__TEXT,__text) > /usr/lib/libdl.dylib(xmm_exp.o) definition of _exp > ld: warning multiple definitions of symbol _log10 > /opt/intel/fc/9.1.036/lib/libimf.a(log10_stub.o) definition of _log10 > in section (__TEXT,__text) > /usr/lib/libdl.dylib(xmm_log.o) definition of _log10 > ld: warning multiple definitions of symbol _log > /opt/intel/fc/9.1.036/lib/libimf.a(log_stub.o) definition of _log in > section (__TEXT,__text) > /usr/lib/libdl.dylib(xmm_log.o) definition of _log > ld: warning multiple definitions of symbol _powf > /opt/intel/fc/9.1.036/lib/libimf.a(powf_stub.o) definition of _powf in > section (__TEXT,__text) > /usr/lib/libdl.dylib(xmm_power.o) definition of _powf > ld: warning multiple definitions of symbol _cbrt > /opt/intel/fc/9.1.036/lib/libimf.a(cbrt_stub.o) definition of _cbrt in > section (__TEXT,__text) > /usr/lib/libdl.dylib(xmm_power.o) definition of _cbrt > ld: warning multiple definitions of symbol _pow > /opt/intel/fc/9.1.036/lib/libimf.a(pow_stub.o) definition of _pow in > section (__TEXT,__text) > /usr/lib/libdl.dylib(xmm_power.o) definition of _pow > ld: warning multiple definitions of symbol _tanh > /opt/intel/fc/9.1.036/lib/libimf.a(tanh_stub.o) definition of _tanh in > section (__TEXT,__text) > /usr/lib/libdl.dylib(s_tanh.o) definition of _tanh > ld: warning multiple definitions of symbol _exp2 > /opt/intel/fc/9.1.036/lib/libimf.a(exp2_stub.o) definition of _exp2 in > section (__TEXT,__text) > /usr/lib/system/libmathCommon.A.dylib(single module) definition of _exp2 > ld: warning multiple definitions of symbol _rint > /opt/intel/fc/9.1.036/lib/libimf.a(rint.o) definition of _rint in > section (__TEXT,__text) > /usr/lib/libdl.dylib(s_rint.o) definition of _rint > ld: Undefined symbols: > _f__xargc > _f__xargv > make: *** [all] Error 1 > > > Alex Brown > Assistant Professor > Department of Chemistry > University of Alberta > Edmonton, AB > T6G 2G2 > http://www.chem.ualberta.ca/~abrown/ > > -- ORNL, bldg 6012 1 Bethel Valley Rd, MS 6367, Oak Ridge, TN 37831 Tel: (865) 574-4992 Fax: (865) 574-0680