From owner-nwchem-users@emsl.pnl.gov Thu Mar 6 11:19:04 2008 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 m26JJ3qF008490 for ; Thu, 6 Mar 2008 11:19:03 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m26JJ2nU008489 for nwchem-users-outgoing-0915; Thu, 6 Mar 2008 11:19:02 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: No_SBRS X-Ironport-SBRS: None X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CAK/Sz0eBSgvr/2dsb2JhbACsfg X-IronPort-AV: E=Sophos;i="4.25,457,1199692800"; d="scan'208";a="45295221" Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable X-MimeOLE: Produced By Microsoft Exchange V6.5 Subject: [NWCHEM] Nwchem 5.1 build fails. Em64t, mpich2, intel 10.1 Date: Thu, 6 Mar 2008 14:18:55 -0500 Message-ID: <9376B7D1C2D4834285B48542AECC46F10A75EE@faraday.rad.nd.edu> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Nwchem 5.1 build fails. Em64t, mpich2, intel 10.1 Thread-Index: Ach/vuu9Ev5VQaboT/y/3ErDYHm/vw== From: "Marc Cozzi" To: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk I am having trouble getting Nwchem 5.1 to build with the following: mpich2, Intel ifort/icc v 10.1 mkl 10.0.1 on a XEON em64t system. The build goes along for a while then ends with the following message that does not seem clear to me at all. If the trouble is in optimizing Various loops, where does one change the optimation level? The only thing produced is depend.x Any ideas would be greatly appreciated, --marc The environment: source /opt/intel/fce/10.1.008/bin/ifortvars.csh source /opt/intel/cce/10.1.008/bin/iccvars.csh source /opt/intel/mkl/10.0.1.014/tools/environment/mklvarsem64t.csh # setenv FC ifort setenv CC icc setenv LARGE_FILES TRUE setenv LIB_DEFINES -DDFLT_TOT_MEM=3D34359738368 setenv NWCHEM_TOP /users1/ndrl/nwchem/nwchem-5.1 setenv NWCHEM_TARGET LINUX64 setenv NWCHEM_MODULES all setenv USE_MPI y setenv USE_MPIF y setenv MPI_LOC /opt/mpich2-intel/ch3:sock setenv MPI_INCLUDE $MPI_LOC/include setenv MPI_LIB $MPI_LOC/lib setenv LIBMPI "-lfmpich -lmpich -lpmpich" setenv BLASOPT "-lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lguide -lpthread" set path =3D ( /opt/mpich2-intel/ch3:sock/bin $path ) setenv LD_LIBRARY_PATH /opt/intel/mkl/10.0.1.014/lib/em64t:/opt/mpich2-intel/ch3:sock/lib:${LD_ LIBRARY_PATH} make CC=3Dicc FC=3Difort nwchem_config =20 make CC=3Dicc FC=3Difort > & make.log =20 make[2]: warning: -jN forced in submake: disabling jobserver mode. Got lock on /users1/ndrl/nwchem/nwchem-5.1/lib/LINUX64/libproperty.lock ar r /users1/ndrl/nwchem/nwchem-5.1/lib/LINUX64/libproperty.a hnd_efgmap.o hnd_elfmap.o hnd_elpmap.o hnd_eldmap.o hnd_spind.o hnd_elfcon.o hnd_mtpcon.o hnd_mtpole.o prop_input.o prop.o prp.o hnd_mulken.o wnbofile.o hnd_prp_get_dens.o hnd_prp_vec_read.o hnd_prop_dens_make.o hnd_property.o cosmo.o giaofock.o hnd_giaox.o int_giao_1ega.o hnd_diag.o hnd_spinspin.o hnd_sdfc.o hnd_pso.o hnd_dso.o prop_atom.o aoresponse_driver.o int_mpole_1ega.o aoresponse.o CalcPerturbedTDPmat1.o aoresponse_giao_rhs.o ao_rdm_read.o ar: creating /users1/ndrl/nwchem/nwchem-5.1/lib/LINUX64/libproperty.a ranlib /users1/ndrl/nwchem/nwchem-5.1/lib/LINUX64/libproperty.a /users1/ndrl/nwchem/nwchem-5.1/lib/LINUX64/libproperty.a Making libraries in nwpw make[1]: warning: -jN forced in submake: disabling jobserver mode. Making include_stamp in nwpwlib ifort -c -i8 -align -w -g -vec_report3 -O2 -g -I. -I/users1/ndrl/nwchem/nwchem-5.1/src/include -I/users1/ndrl/nwchem/nwchem-5.1/src/tools/include -DEXT_INT -DLINUX -DLINUX64 -DIFCV8 -DIFCLINUX -DPARALLEL_DIAG nwpw_input.F make[2]: warning: -jN forced in submake: disabling jobserver mode. Making include_stamp in Parallel dependencies:1: *** multiple target patterns. Stop. make[2]: *** [include_stamp] Error 1 make[1]: *** [include_stamp] Error 1 make[1]: *** Waiting for unfinished jobs.... nwpw_input.F(1061): (col. 2) remark: loop was not vectorized: unsupported loop structure. nwpw_input.F(348): (col. 35) remark: loop was not vectorized: subscript too complex. nwpw_input.F(348): (col. 35) remark: loop was not vectorized: subscript too complex. nwpw_input.F(826): (col. 2) remark: loop was not vectorized: unsupported loop structure. nwpw_input.F(811): (col. 2) remark: loop was not vectorized: unsupported loop structure. nwpw_input.F(797): (col. 2) remark: loop was not vectorized: unsupported loop structure. nwpw_input.F(331): (col. 35) remark: loop was not vectorized: subscript too complex. nwpw_input.F(331): (col. 35) remark: loop was not vectorized: subscript too complex. nwpw_input.F(288): (col. 35) remark: loop was not vectorized: subscript too complex. nwpw_input.F(288): (col. 35) remark: loop was not vectorized: subscript too complex. nwpw_input.F(616): (col. 34) remark: loop was not vectorized: subscript too complex. make: *** [libraries] Error 1