From owner-nwchem-users@emsl.pnl.gov Fri Feb 23 10:20:11 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 l1NIKACm020602 for ; Fri, 23 Feb 2007 10:20:11 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l1NIKA7V020601 for nwchem-users-outgoing-0915; Fri, 23 Feb 2007 10:20:10 -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: 4.7 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CAFu/3kWBgAUTk2dsb2JhbACCcTaMBAEBAQEHDg0dkyYBAQE X-IronPort-AV: i="4.14,212,1170662400"; d="scan'208,217"; a="21314525:sNHT28937944" Mime-Version: 1.0 (Apple Message framework v752.3) To: users nwchem Message-Id: Content-Type: multipart/alternative; boundary=Apple-Mail-1-674076339 From: Alex Brown Subject: [NWCHEM] Compiling for Mac OSX (Intel) Date: Fri, 23 Feb 2007 11:20:04 -0700 X-Mailer: Apple Mail (2.752.3) Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --Apple-Mail-1-674076339 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed 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/ --Apple-Mail-1-674076339 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Hi All,

=A0=A0 =A0I 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=A0

Option 1: = Compiled using gfortran (4.3) and gcc (4.3).
setenv = NWCHEM_TARGET MACX
make nwchem_config = NWCHEM_MODULES=3Dall
make FC=3Dgfortran >& = 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/nwch= em 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=3Dicc in make command) and similar errors occur.
setenv = NWCHEM_TARGET MACX
make nwchem_config = NWCHEM_MODULES=3Dall
make FC=3Difort >& = 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=A0 =A0 -mp1 -w -g -vec_report3 -O0 -g=A0=A0 = -L/opt/nwchem-5.0/lib/MACX -L/opt/nwchem-5.0/src/tools/lib/MACX=A0 -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=A0=A0= -Wl,-framework -Wl,vecLib -lblas -llapack=A0 -lblas=A0 -larmci = -ltcgmsg=A0 -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=A0
Department of Chemistry
University of Alberta
Edmonton, AB
T6G = 2G2

= --Apple-Mail-1-674076339--