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minor mods of install process
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Robert Harrison
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124
INSTALL
124
INSTALL
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@ -1,26 +1,25 @@
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Guide to Installing NWChem
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==========================
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$Id: INSTALL,v 1.7 1996-09-09 16:57:32 d3h325 Exp $
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$Id: INSTALL,v 1.8 1996-09-19 17:57:44 d3g681 Exp $
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DO THESE STEPS IN ORDER OR THE BUILD WILL FAIL
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----
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1) The compilation will only work with "GNU" make as the
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default make in your path. You can check this by seeing
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if make understands the "-v" flag.
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1) You must use GNU make with a version of at least 3.71. You can
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check this by seeing if make understands the "-v" flag. It does
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not matter what make is called (.i.e., gmake, gnumake, etc., are
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all OK).
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2) Set the environment variable, NWCHEM_TOP, to the
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directory where *this* file lives, e.g.
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2) Set the environment variable, NWCHEM_TOP, to the top directory
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of the NWChem tree (where *this* file lives), e.g.
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% setenv NWCHEM_TOP /home/adrian/nwchem
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All the following directions assume that the current
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working directory is $NWCHEM_TOP/src.
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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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3) The currently supported platforms are:
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@ -39,17 +38,19 @@
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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
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symbolic name that matches your target platform, e.g.
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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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4) Configure to build the modules you need. As a first shot
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build everything, and if you start running out of memory
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you can exclude modules. Choose one or more from
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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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Name Description
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-------------------------------------
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-----------------------------------------
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all Everything
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qm All quantum mechanics modules
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ddscf RHF and UHF SCF energies
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nwdft DFT energies
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gradients SCF gradients
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@ -59,77 +60,82 @@
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rimp2 RI-MP2
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ccsd CCSD & CCSD(T)
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property Properties analysis
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-------------------------------------
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-----------------------------------------
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To configure to build everything use the command
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% cd $NWCHEM_TOP/src
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% make nwchem_config NWCHEM_MODULES=all
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5) Run the precision conversion according to the Precision
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column above for your target. This is necessary only
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on machines where 64 bit is single precision in order
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to match BLAS routine names to vendor-supplied libraries
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(or if converting back from such source into the standard
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of 64 bit is double precision).
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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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bit is single precision in order to match BLAS routine names to
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vendor-supplied libraries (or if converting back from such source
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into the standard of 64 bit is double precision).
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For 64 bit single precision source
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For 64 bit single precision source
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% make dbl_to_sngl
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6) Make any missing directories
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6) Make any missing directories
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% make directories
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7) Finally, compile and link:
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7) Finally, compile and link:
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% make >& make.log
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This should install the executables and libraries
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into platform-specific subdirectories in the directory
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tree. For example, if the target platform equals PARAGON
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then the following subdirectories are created:
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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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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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NOTE TO MPI USERS:
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-----------------
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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 looking for problems. The following procedures and remarks
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should be inserted into the procedure above
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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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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 for
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the MPI implementation you are using (example is appropriate for the
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Cornell Theory Center MPICH installation). If the MPI libraries and
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includes are in locations already searched by the compiler/linker, it
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is not necessary to set MPI_LIB and MPI_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 passing
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calls from PeIGS. The reason for this recommendation is that PeIGS
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currently calls MPI from Fortran, while NWChem calls it only from C.
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The current version of the MPI standard does not guarantee
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mixed-language operation, so it is safer to avoid it.
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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 PeIGS
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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 Fortran/C
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interface renaming for PeIGS MPI calls.
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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 ANL/Missisippi
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State, and MPI-F from IBM itself. Because NWChem uses both MPL and
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MPI on the SP, it is necessary to link against appropriate libraries
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for both packages. This is easily done using MPICH, but is not easily
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done using MPI-F. Rather than spending time getting MPI-F to work,
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we've elected to wait for SPs to upgrade to AIX 4, in which a native
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MPI implementation is available, and is supported to link (and
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work) okay with MPL.
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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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