From d0187a163fb2e7196b9d208d2108d3aa73cf791a Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 18 Jan 2018 12:59:30 -0800 Subject: [PATCH] trying to get rid of obsolete content --- INSTALL | 148 +++----------------------------------------------------- 1 file changed, 8 insertions(+), 140 deletions(-) diff --git a/INSTALL b/INSTALL index a87150c713..9d34242881 100644 --- a/INSTALL +++ b/INSTALL @@ -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