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update install file

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This commit is contained in:
Dunyou Wang 2006-09-18 22:06:10 +00:00
parent c63e31a209
commit 3b6f39ba66
1 changed files with 11 additions and 32 deletions
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43
INSTALL
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@ -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"