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148
INSTALL
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@ -27,10 +27,6 @@ installation before beginning. The sections for this guide are
ARMCI-related installation - ARMCI installation on high
issues performance networks
Running on Fujitsu machines - some notes on the Fujitsu system
Building and Running NWChem - system information for clusters
on Myrinet clusters using Myrinet interconnect
Building and Running NWChem - system information for clusters
on Giganet clusters using Giganet interconnect
Building and Running NWChem - system information for clusters
on Infiniband clusters using Infiniband interconnect
Building for Windows - brief instructions for compiling under
@ -125,17 +121,6 @@ BASIC BUILD INSTRUCTIONS:
IBM IBM RS/6000 AIX 4.X,5.X y
IBM64 IBM RS/6000 AIX 4.X,5.X y
DECOSF DEC AXP Tru64 4.0-5.0 y
SGI_N32 SGI 64 bit os IRIX 6.5
using 32 ints
SGITFP SGI 64 bit os IRIX 6.5 y
cray-sv2 Cray X1 UNICOS/mp Cray y
LAPI IBM SP AIX/LAPI y
LAPI64 IBM SP AIX/LAPI y
LINUX x86 RH,MDK,SLES GNU,Intel,PGI y
ppc YD2.1,SLES GNU,xlf y
LINUX64 Alpha RedHat 6.2 Compaq y
@ -150,6 +135,7 @@ BASIC BUILD INSTRUCTIONS:
WIN32 Intel x86 Windows98/NT Compaq
MACX Apple MacOSX Darwin GNU,xlf,Intel
MACX64 Apple MacOSX Darwin GNU,xlf,Intel
BGL Bluegene/L SLES blrts_xlf y
BGP Bluegene/P SLES bgxlf y
@ -160,18 +146,8 @@ BASIC BUILD INSTRUCTIONS:
Set the environment variable, NWCHEM_TARGET, to the symbolic name
that matches your target platform, e.g.
% setenv NWCHEM_TARGET LAPI
% setenv NWCHEM_TARGET LINUX64
Some systems also allow you to set NWCHEM_TARGET_CPU
NWCHEM_TARGET CPU type NWCHEM_TARGET_CPU
----------------------------------------------------------
SGITFP R8000 R8000
R10000 R10000
R12000 R12000
SGI_N32 R8000 R8000
R10000 R10000
R12000 R12000
5) Configure to build the modules you need. As a first shot you might
want to build everything (i.e. "all"), and if you start running out of
@ -220,16 +196,12 @@ BASIC BUILD INSTRUCTIONS:
% setenv NWCHEM_MODULES "all python"
will build the union of these three module identifiers.
6) If your NWCHEM_TARGET is CRAY-T3E or cray-sv2, perform the
6) If BLAS_SIZE=4, then perform
precision conversion:
% cd $NWCHEM_TOP/src
% make dbl_to_sngl
% make 64_to_32
This is necessary only on machines where 64 bit is single
precision in order to match BLAS routine names to vendor-supplied
libraries (or if converting back from such source into the
standard of 64 bit is double precision).
7) Finally, compile and link:
@ -240,8 +212,8 @@ BASIC BUILD INSTRUCTIONS:
example, if the target platform equals LAPI then the following
subdirectories are created:
$NWCHEM_TOP/bin/LAPI (executables)
$NWCHEM_TOP/lib/LAPI (libraries)
$NWCHEM_TOP/bin/LINUX64 (executables)
$NWCHEM_TOP/lib/LINUX64 (libraries)
8) If you will be installing NWChem for general site use please also
build the version info to help us determine exactly which version
@ -282,25 +254,14 @@ USE OF NON DEFAULT COMPILERS:
LINUX i386 ifort icc Intel compilers for IA32
LINUX i386 pgf77 Portland Group f77 compiler
LINUX64 ppc xlf xlc IBM compilers
LINUX64 ppc64 xlf xlc IBM compilers
LINUX64 ia64 ifort Intel C compiler for IA64
LINUX64 x86_64 pathf90 PathScale f90 compiler
LINUX64 x86_64 ifort Intel EM64T Fortran compiler
LINUX64 x86_64 pgf90 PGI Fortran90 compiler
LINUX64 ppc64 xlf xlc IBM compilers
MACX xlf xlc IBM compilers
SOLARIS64 frt fcc Fujitsu Compilers
Notes:
1) On Pentium4/Xeon machine, use of the Intel compiler is strongly
recommended since performance gains of 30-40% with respect to g77 are
not unusual. On PentiumIII and AMD computers perfomance
improvements of 10-20% have been observed.
2) using the Portland Group Compiler, pgf77, is available.
However, NWChem development is under the GNU and Intel suite of
compilers and so the pgf77 version is far from being optimal.
3) use of the GNU fortran compiler (g77) on 64-bit architecture
(e.g. x86_64) is not encouraged because of the NWChem default use
of 64-bit integers on 64-bit architectures.
ALTERNATIVE ONE-TIME BUILD:
@ -390,88 +351,6 @@ the new basis library. For example:
setenv NWCHEM_BASIS_LIBRARY "$NWCHEM/data-5.0/libraries/"
Do not forget the trailing "/".
BUILDING WITH MPI:
------------------
NWChem can be compiled to use MPI instead of TCGMSG for message
passing on many systems. Several environment variables need to be
set to compile with NWChem. These are:
USE_MPI - set to "y" if you want to compile with MPI
USE_MPIF - set to "y" if you want to the NWPW module to use fortran-bindings of MPI
LIBMPI - name of the library with -l (eg. -lmpich)
MPI_LIB - directory where the MPI library resides
MPI_INCLUDE - directory where the MPI include files reside
Below are some implementation specific settings:
MPICH
setenv MPI_LOC /usr/local #location of mpich
setenv MPI_LIB $MPI_LOC/lib
setenv MPI_INCLUDE $MPI_LOC/include
setenv LIBMPI "-lfmpich -lmpich -lpmpich"
MPIPro:
setenv LIBMPI "-lmpipro -lpthread"
LAM version 6.5, 7.0.x
setenv MPI_LIB /usr/lib
setenv LIBMPI "-llamf77mpi -lmpi -llam -lpthread"
setenv MPI_INCLUDE /usr/include/
MPICH/GM
same as for MPICH, plus
setenv GM_HOME /usr/local/gm-1.2/binary #location of GM software
setenv GM_INCLUDE $GM_HOME/include
setenv GM_LIB $GM_HOME/lib
setenv ARMCI_NETWORK GM
setenv GMPI_SHMEM_FILE /tmp/$USER.gm
HP SC Alpha serie
setenv LIBMPI "-lfmpi -lmpi -lelan"
setenv ARMCI_NETWORK QUADRICS
HPUX
setenv MPI_INCLUDE /opt/mpi/include
setenv MPI_LIB /opt/mpi/lib/pa1.1/
setenv LIBMPI -lmpi
HPUX64
setenv MPI_INCLUDE /opt/mpi/include
setenv MPI_LIB /opt/mpi/lib/pa20_64/
setenv LIBMPI -lmpi
SGI_N32
setenv LIBMPI -lmpi
WIN32/NT-MPICH
set MPI_INCLUDE=c:\PROGRA~1\ARGONN~1\MPICHN~1.4\SDK\INCLUDE
set MPI_LIB=c:\PROGRA~1\ARGONN~1\MPICHN~1.4\SDK\lib
set NWCHEM_EXTRA_LIBS=%MPI_LIB%\mpich.lib
WIN32/WMPI1.3
set MPI_INCLUDE=c:\WMPI1.3\INCLUDE
set MPI_LIB=c:\WMPI1.3\LIB\CONSOLE
set NWCHEM_EXTRA_LIBS=%MPI_LIB%\cvwmpi.lib
IBM
setenv MPI_INCLUDE /usr/lpp/ppe.poe/include
setenv MPI_LIB /usr/lpp/ppe.poe/lib/
setenv LIBMPI "-binitfini:poe_remote_main -lmpi_r -lvtd_r \
-I/usr/lpp/ssp/css/include -llapi_r -lpthreads \
-L/usr/lpp/ppe.poe/lib/threads -L/usr/lpp/ppe.poe/lib \
-L/usr/lpp/ppe.poe/lib/ip "
To run with MPI, "parallel" should not be used. The way
we usually run nwchem under MPI are the following:
1) using mpirun:
mpirun -np 8 $NWCHEM_TOP/bin/${NWCHEM_TARGET}}/nwchem h2o.nw
NOTE: In some MPI implementation, NWChem fails to read the input
file argument (h2o.nw in the previous example). If this is the
case, you have to copy your input file in the working directory
as nwchem.nw.
2) If you have all nodes connected via shared memory
and you have installed the ch_shmem version of MPICH,
you can do
$NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem -np 8 h2o.nw
The previous NOTE about the input file argument applies to
this case, too.
BUILDING WITH PYTHON:
---------------------
@ -635,23 +514,12 @@ table summarize supported combinations of ARMCI_NETWORK and NWCHEM_TARGET.
ARMCI_NETWORK NWCHEM_TARGET Network Protocol
---------------------------------------------------------
GM LINUX Myrinet GM
LINUX64
VIA LINUX Giganet/CLAN VIA
MELLANOX LINUX InfiniBand VAPI
LINUX64
OPENIB LINUX InfiniBand OpenIB
LINUX64
ELAN3 or LINUX Quadrics/QsNet Elan3/Shmem
QUADRICS DECOSF
LINUX64
ELAN4 LINUX64 Quadrics/QsNetII Elan4
BGMLMPI BGL IBM BlueGene Torus/ BGLMPI
DCMFMPI BGP Global Tree/Interrupt DCMF,MPI
PORTALS LINUX64 Cray SeaStar/HyperTransport PORTALS
MPI-SPAWN LINUX64 Myrinet MX or Infiniband MPI2
For more information/support, you are referred to the ARMCI support page at
section 2.1.2 of the following URL