diff --git a/INSTALL b/INSTALL index 22c6203741..96d9c08cc6 100644 --- a/INSTALL +++ b/INSTALL @@ -1,7 +1,7 @@ Guide to Installing NWChem ========================== - $Id: INSTALL,v 1.11 1997-09-18 00:26:25 mg201 Exp $ + $Id: INSTALL,v 1.12 1998-09-22 23:09:06 d3e129 Exp $ DO THESE STEPS IN ORDER OR THE BUILD WILL FAIL @@ -20,6 +20,7 @@ All the following directions assume that the current working directory is $NWCHEM_TOP/src. + so issue the command "cd $NWCHEM_TOP/src" 3) The currently supported platforms are: @@ -27,23 +28,35 @@ ---------------------------------------------------------- SUN Sun SunOS double SOLARIS Sun Solaris 2.X double - IBM IBM RS/6000 AIX double + IBM IBM RS/6000 AIX 3.x 4.s double DECOSF DEC AXP OSF/1 double - SGI SGI ? IRIX double - SGITFP SGI PowerChallenge IRIX double + SGI SGI 32 bit os IRIX 5.x 6.x double + SGITFP SGI 64 bit os IRIX double + SGI_N32 SGI 64 bit os IRIX double + using 32 ints CRAY-T3D Cray T3D UNICOS single CRAY-T3E Cray T3E UNICOS single PARAGON Intel Paragon OSF/1 double DELTA Intel Delta NX double SP1 IBM SP1,SP2 AIX double - KSR KSR2 KSR OS single ---------------------------------------------------------- Set the environment variable, NWCHEM_TARGET, to the symbolic name that matches your target platform, e.g. - % setenv NWCHEM_TARGET PARAGON + % setenv NWCHEM_TARGET SP1 + Some systems also require that you set NWCHEM_TARGET_CPU + Symb.Name CPU type NWCHEM_TARGET_CPU + ---------------------------------------------------------- + SGITFP R8000 R8000 + R10000 R10000 + SGI_N32 R8000 R8000 + R10000 R10000 + SP1 Power 2 DO __NOT__ set NWCHEM_TARGET_CPU + Power 2 super P2SC + 604e chip 604 + 4) Configure to build the modules you need. As a first shot build everything, and if you start running out of memory you can exclude modules. Choose one or more from @@ -67,6 +80,10 @@ % cd $NWCHEM_TOP/src % make nwchem_config NWCHEM_MODULES=all + OR + % cd $NWCHEM_TOP/src + % setenv NWCHEM_MODULES all + % make nwchem_config 5) Run the precision conversion according to the Precision column above for your target. This is necessary only on machines where 64 @@ -76,6 +93,7 @@ For 64 bit single precision source + % cd $NWCHEM_TOP/src % make dbl_to_sngl 6) Finally, compile and link: @@ -84,11 +102,11 @@ This should install the executables and libraries into platform-specific subdirectories in the directory tree. For - example, if the target platform equals PARAGON then the following + example, if the target platform equals SP1 then the following subdirectories are created: - $NWCHEM_TOP/bin/PARAGON (executables) - $NWCHEM_TOP/lib/PARAGON (libraries) + $NWCHEM_TOP/bin/SP1 (executables) + $NWCHEM_TOP/lib/SP1 (libraries) An alternative to steps 2 thru 6 is to specify all variables @@ -104,44 +122,9 @@ NOTE TO MPI USERS: NWChem can be compiled to use MPI instead of TCGMSG for message passing on many systems, though this is still somewhat experimental - -- be on the lookout for problems. The following procedures and - remarks should be inserted into the procedure above + and not particulary tested it can be done. Please contact + nwchem-support@emsl.pnl.gov to get assistance with this procedure. -3.5) Additional environment variables must be set: - setenv USE_MPI yes - setenv MPI_LIB /usr/local/lib/mpich/rs6000/ch_eui - setenv MPI_INCLUDE /usr/local/include - MPI_LIB and MPI_INCLUDE are paths to the library and include files - for the MPI implementation you are using (example is appropriate - for the Cornell Theory Center MPICH installation). If the MPI - libraries and includes are in locations already searched by the - compiler/linker, it is not necessary to set MPI_LIB and - MPI_INCLUDE. - -7) If you are linking NWChem with the PeIGS eigensolver, the best - approach seems to be to build PeIGS for TCGMSG message passing, not - MPI! The tcgmsg-mpi wrapper library will resolve all message - passing calls from PeIGS. The reason for this recommendation is - that PeIGS currently calls MPI from Fortran, while NWChem calls it - only from C. The current version of the MPI standard does not - guarantee mixed-language operation, so it is safer to avoid it. -NOTE TO MPI USERS ON THE IBM SP: -------------------------------- - - If you are adventurous enough to try linking against a copy of - PeIGS configured for MPI instead of TCGMSG, you'll probably need to - uncomment a section in src/config/makefile.h to handle the - Fortran/C interface renaming for PeIGS MPI calls. - - For SP systems running AIX 3.2.5, there are two main MPI - implementations available (not at all sites). MPICH from - ANL/Missisippi State, and MPI-F from IBM itself. Because NWChem - uses both MPL and MPI on the SP, it is necessary to link against - appropriate libraries for both packages. This is easily done using - MPICH, but is not easily done using MPI-F. Rather than spending - time getting MPI-F to work, we've elected to wait for SPs to - upgrade to AIX 4, in which a native MPI implementation is - available, and is supported to link (and work) okay with MPL.