From 3b6f39ba6640c3bd6f3484b9f90e94546c7c1a2a Mon Sep 17 00:00:00 2001 From: Dunyou Wang Date: Mon, 18 Sep 2006 22:06:10 +0000 Subject: [PATCH] update install file --- INSTALL | 43 +++++++++++-------------------------------- 1 file changed, 11 insertions(+), 32 deletions(-) diff --git a/INSTALL b/INSTALL index 579a12799c..31026841ba 100644 --- a/INSTALL +++ b/INSTALL @@ -1,5 +1,5 @@ ==================================================== -$Id: INSTALL,v 1.79 2006-03-03 21:59:55 d3p307 Exp $ +$Id: INSTALL,v 1.80 2006-09-18 22:06:10 d3p307 Exp $ ---------------------------------------------------- GUIDE TO INSTALLING NWChem @@ -142,7 +142,7 @@ BASIC BUILD INSTRUCTIONS: ppc YD2.1,SLES GNU,xlf y LINUX64 Alpha RedHat 6.2 Compaq y ia64 RedHat 7.2 Intel y - x86_64 SLES, RH PGI,PathScale,Intel Y + x86_64 SLES, RH PGI,PathScale,Intel y ppc64 SLES, RH xlf y HPUX hppa HPUX 11.0 y @@ -151,7 +151,7 @@ BASIC BUILD INSTRUCTIONS: WIN32 Intel x86 Windows98/NT Compaq - MACX Apple MacOSX Darwin 7.7.0 GNU,IBM xlf + MACX Apple MacOSX Darwin GNU,xlf,Intel ---------------------------------------------------------------------- @@ -278,19 +278,19 @@ USE OF NON DEFAULT COMPILERS: make FC="fortran compiler" and/or CC="C compiler" E.g: - make FC=ifc + make FC=ifort (Intel Fortran compiler replacing GNU g77 on x86 platforms) Possible choices NWCHEM_TARGET uname -m FC CC --------------------------------------- - LINUX i386 ifc icc Intel compilers for IA32 + LINUX i386 ifort icc Intel compilers for IA32 LINUX i386 pgf77 Portland Group f77 compiler LINUX64 ppc xlf xlc IBM compilers - LINUX64 ia64 ecc Intel C compiler for IA64 + LINUX64 ia64 ifort Intel C compiler for IA64 LINUX64 x86_64 pathf90 PathScale f90 compiler - LINUX64 x86_64 ifc Intel EM64T Fortran compiler + LINUX64 x86_64 ifort Intel EM64T Fortran compiler LINUX64 x86_64 pgf90 PGI Fortran90 compiler LINUX64 ppc64 xlf xlc IBM compilers MACX xlf xlc IBM compilers @@ -403,7 +403,7 @@ G) Please note that the .nwchemrc does not handle the pseudopotential when testing a new installation when an old one exists. This will allow you to overwrite the value of nwchem_basis_library in your .nwchemrc file and point to the new basis library. For example: - setenv NWCHEM_BASIS_LIBRARY "$NWCHEM/data-4.7/libraries/" + setenv NWCHEM_BASIS_LIBRARY "$NWCHEM/data-5.0/libraries/" Do not forget the trailing "/". BUILDING WITH MPI: @@ -444,11 +444,11 @@ BUILDING WITH MPI: setenv ARMCI_NETWORK QUADRICS HPUX setenv MPI_INCLUDE /opt/mpi/include - setenv MPI_LIB /opt/mpi/lib/pa20_64/ + setenv MPI_LIB /opt/mpi/lib/pa1.1/ setenv LIBMPI -lmpi HPUX64 setenv MPI_INCLUDE /opt/mpi/include - setenv MPI_LIB /opt/mpi/lib/pa1.1/ + setenv MPI_LIB /opt/mpi/lib/pa20_64/ setenv LIBMPI -lmpi SGI_N32 setenv LIBMPI -lmpi @@ -698,27 +698,6 @@ MPI_LIB=$MPI_LOC/lib MPI_INCLUDE=$MPI_LOC/include LIBMPI=-lmpich -To run NWChem, you need to set the following enviromental variable: - -GMPI_SHMEM_FILE /tmp/$USER.gm - -and you need to have a $HOME/.gmpi/conf file that allocates GM ports in -the following order (in this example, we are using an 8 node dual system). - -8 -node1 2 -node1 4 -node2 2 -node2 4 -node3 2 -node3 4 -node4 2 -node4 4 - -To run (IMPORTANT): -mpirun.ch_gm --gm-use-shmem $NWCHEM_TOP/bin/LINUX/nwchem - - BUILDING AND RUNNING NWCHEM ON GIGANET CLUSTERS: ------------------------------------------------ Before starting the NWChem compilation, the following environmental @@ -792,7 +771,7 @@ You'll first need to create the util_version.F file in the util directory cd $NWCHEM_TOP\src\util cp util_v_stub.F util_version.F -For nwchem-4.7 you will also need to modify the matmul.c file in the tools/global/src +For nwchem-5.0 you will also need to modify the matmul.c file in the tools/global/src directory cd $NWCHEM_TOP\src\tools\src edit matmul.c and change all instances of "ga_error_" to "ga_error"