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updated instructiions
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Ricky Kendall
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75
INSTALL
75
INSTALL
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@ -1,7 +1,7 @@
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Guide to Installing NWChem
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==========================
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$Id: INSTALL,v 1.11 1997-09-18 00:26:25 mg201 Exp $
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$Id: INSTALL,v 1.12 1998-09-22 23:09:06 d3e129 Exp $
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DO THESE STEPS IN ORDER OR THE BUILD WILL FAIL
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@ -20,6 +20,7 @@
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All the following directions assume that the current working
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directory is $NWCHEM_TOP/src.
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so issue the command "cd $NWCHEM_TOP/src"
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3) The currently supported platforms are:
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@ -27,23 +28,35 @@
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----------------------------------------------------------
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SUN Sun SunOS double
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SOLARIS Sun Solaris 2.X double
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IBM IBM RS/6000 AIX double
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IBM IBM RS/6000 AIX 3.x 4.s double
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DECOSF DEC AXP OSF/1 double
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SGI SGI ? IRIX double
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SGITFP SGI PowerChallenge IRIX double
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SGI SGI 32 bit os IRIX 5.x 6.x double
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SGITFP SGI 64 bit os IRIX double
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SGI_N32 SGI 64 bit os IRIX double
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using 32 ints
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CRAY-T3D Cray T3D UNICOS single
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CRAY-T3E Cray T3E UNICOS single
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PARAGON Intel Paragon OSF/1 double
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DELTA Intel Delta NX double
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SP1 IBM SP1,SP2 AIX double
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KSR KSR2 KSR OS single
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----------------------------------------------------------
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Set the environment variable, NWCHEM_TARGET, to the symbolic name
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that matches your target platform, e.g.
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% setenv NWCHEM_TARGET PARAGON
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% setenv NWCHEM_TARGET SP1
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Some systems also require that you set NWCHEM_TARGET_CPU
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Symb.Name CPU type NWCHEM_TARGET_CPU
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----------------------------------------------------------
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SGITFP R8000 R8000
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R10000 R10000
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SGI_N32 R8000 R8000
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R10000 R10000
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SP1 Power 2 DO __NOT__ set NWCHEM_TARGET_CPU
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Power 2 super P2SC
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604e chip 604
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4) Configure to build the modules you need. As a first shot build
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everything, and if you start running out of memory you can exclude
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modules. Choose one or more from
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@ -67,6 +80,10 @@
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% cd $NWCHEM_TOP/src
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% make nwchem_config NWCHEM_MODULES=all
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OR
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% cd $NWCHEM_TOP/src
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% setenv NWCHEM_MODULES all
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% make nwchem_config
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5) Run the precision conversion according to the Precision column
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above for your target. This is necessary only on machines where 64
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@ -76,6 +93,7 @@
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For 64 bit single precision source
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% cd $NWCHEM_TOP/src
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% make dbl_to_sngl
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6) Finally, compile and link:
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@ -84,11 +102,11 @@
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This should install the executables and libraries into
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platform-specific subdirectories in the directory tree. For
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example, if the target platform equals PARAGON then the following
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example, if the target platform equals SP1 then the following
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subdirectories are created:
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$NWCHEM_TOP/bin/PARAGON (executables)
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$NWCHEM_TOP/lib/PARAGON (libraries)
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$NWCHEM_TOP/bin/SP1 (executables)
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$NWCHEM_TOP/lib/SP1 (libraries)
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An alternative to steps 2 thru 6 is to specify all variables
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@ -104,44 +122,9 @@ NOTE TO MPI USERS:
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NWChem can be compiled to use MPI instead of TCGMSG for message
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passing on many systems, though this is still somewhat experimental
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-- be on the lookout for problems. The following procedures and
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remarks should be inserted into the procedure above
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and not particulary tested it can be done. Please contact
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nwchem-support@emsl.pnl.gov to get assistance with this procedure.
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3.5) Additional environment variables must be set:
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setenv USE_MPI yes
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setenv MPI_LIB /usr/local/lib/mpich/rs6000/ch_eui
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setenv MPI_INCLUDE /usr/local/include
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MPI_LIB and MPI_INCLUDE are paths to the library and include files
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for the MPI implementation you are using (example is appropriate
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for the Cornell Theory Center MPICH installation). If the MPI
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libraries and includes are in locations already searched by the
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compiler/linker, it is not necessary to set MPI_LIB and
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MPI_INCLUDE.
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7) If you are linking NWChem with the PeIGS eigensolver, the best
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approach seems to be to build PeIGS for TCGMSG message passing, not
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MPI! The tcgmsg-mpi wrapper library will resolve all message
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passing calls from PeIGS. The reason for this recommendation is
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that PeIGS currently calls MPI from Fortran, while NWChem calls it
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only from C. The current version of the MPI standard does not
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guarantee mixed-language operation, so it is safer to avoid it.
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NOTE TO MPI USERS ON THE IBM SP:
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-------------------------------
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If you are adventurous enough to try linking against a copy of
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PeIGS configured for MPI instead of TCGMSG, you'll probably need to
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uncomment a section in src/config/makefile.h to handle the
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Fortran/C interface renaming for PeIGS MPI calls.
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For SP systems running AIX 3.2.5, there are two main MPI
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implementations available (not at all sites). MPICH from
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ANL/Missisippi State, and MPI-F from IBM itself. Because NWChem
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uses both MPL and MPI on the SP, it is necessary to link against
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appropriate libraries for both packages. This is easily done using
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MPICH, but is not easily done using MPI-F. Rather than spending
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time getting MPI-F to work, we've elected to wait for SPs to
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upgrade to AIX 4, in which a native MPI implementation is
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available, and is supported to link (and work) okay with MPL.
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