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Edoardo Apra
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90
INSTALL
90
INSTALL
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@ -1,5 +1,5 @@
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====================================================
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$Id: INSTALL,v 1.70 2004-12-29 00:40:36 edo Exp $
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$Id: INSTALL,v 1.71 2005-02-17 01:58:58 edo Exp $
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----------------------------------------------------
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GUIDE TO INSTALLING NWChem
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@ -120,8 +120,8 @@ BASIC BUILD INSTRUCTIONS:
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SOLARIS Sun Solaris 2.X y
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SOLARIS64 Sun Solaris 2.X Sun,Fujitsu y
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IBM IBM RS/6000 AIX 4.X y
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IBM64 IBM RS/6000 AIX 4.X y
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IBM IBM RS/6000 AIX 4.X,5.X y
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IBM64 IBM RS/6000 AIX 4.X,5.X y
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DECOSF DEC AXP Tru64 4.0-5.0 y
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@ -129,18 +129,17 @@ BASIC BUILD INSTRUCTIONS:
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using 32 ints
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SGITFP SGI 64 bit os IRIX 6.5 y
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CRAY-T3E Cray T3E UNICOS
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cray-sv2 Cray X1 UNICOS/mp Cray y
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LAPI IBM SP AIX/LAPI y
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LAPI64 IBM SP AIX/LAPI y
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LINUX x86 RH,MDK GNU,Intel,PGI y
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ppc YD2.1,SLES8 GNU,xlf y
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LINUX64 Alpha RedHat 6.2 Compaq y
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ia64 RedHat 7.2 Intel y
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x86_64 Suse SLES8 PGI,PathScale y
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ppc64 Suse SLES8 xlf y
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LINUX x86 RH,MDK,SLES GNU,Intel,PGI y
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ppc YD2.1,SLES GNU,xlf y
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LINUX64 Alpha RedHat 6.2 Compaq y
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ia64 RedHat 7.2 Intel y
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x86_64 SLES, RH PGI,PathScale,Intel Y
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ppc64 SLES, RH xlf y
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HPUX hppa HPUX 11.0 y
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HPUX64 hppa HPUX 11.0 y
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@ -148,7 +147,7 @@ BASIC BUILD INSTRUCTIONS:
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WIN32 Intel x86 Windows98/NT Compaq
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MACX Apple MacOSX Darwin 7.2.0 GNU,IBM xlf
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MACX Apple MacOSX Darwin 7.7.0 GNU,IBM xlf
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----------------------------------------------------------------------
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@ -168,11 +167,6 @@ BASIC BUILD INSTRUCTIONS:
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SGI_N32 R8000 R8000
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R10000 R10000
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R12000 R12000
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LAPI* OR SP 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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LINUX Intel Pentium DO __NOT__ set NWCHEM_TARGET_CPU
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Power Mac POWERPC
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LINUX using the Portland Group Compiler, pgf77, is available.
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However, NWChem development is under the GNU suite of
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@ -285,12 +279,18 @@ USE OF NON DEFAULT COMPILERS:
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Possible choices
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NWCHEM_TARGET FC CC
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------------------------------
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LINUX ifc icc Intel compilers for IA32
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LINUX pgf77 Portland Group f77 compiler
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LINUX64 ecc Intel C compiler for IA64
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SOLARIS64 frt fcc Fujitsu Compilers
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NWCHEM_TARGET uname -m FC CC
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---------------------------------------
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LINUX i386 ifc icc Intel compilers for IA32
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LINUX i386 pgf77 Portland Group f77 compiler
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LINUX64 ppc xlf xlc IBM compilers
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LINUX64 ia64 ecc Intel C compiler for IA64
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LINUX64 x86_64 pathf90 PathScale f90 compiler
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LINUX64 x86_64 ifc Intel EM64T Fortran compiler
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LINUX64 x86_64 pgf90 PGI Fortran90 compiler
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LINUX64 ppc64 xlf xlc IBM compilers
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MACX xlf xlc IBM compilers
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SOLARIS64 frt fcc Fujitsu Compilers
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Notes:
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1) On Pentium4/Xeon machine, use of the Intel compiler is strongly
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@ -300,6 +300,9 @@ USE OF NON DEFAULT COMPILERS:
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2) using the Portland Group Compiler, pgf77, is available.
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However, NWChem development is under the GNU and Intel suite of
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compilers and so the pgf77 version is far from being optimal.
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3) use of the GNU fortran compiler (g77) on 64-bit architecture
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(e.g. x86_64) is not encouraged because of the NWChem default use
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of 64-bit integers on 64-bit architectures.
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ALTERNATIVE ONE-TIME BUILD:
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@ -333,8 +336,8 @@ B) make directories
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mkdir /usr/local/NWChem/bin
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mkdir /usr/local/NWChem/data
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C) cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}_${NWCHEM_TARGET_CPU}/nwchem /usr/local/NWChem/bin
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* cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}_${NWCHEM_TARGET_CPU}/parallel /usr/local/NWChem/bin
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C) cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem /usr/local/NWChem/bin
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* cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/parallel /usr/local/NWChem/bin
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cd /usr/local/NWChem/bin
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chmod 755 nwchem
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chmod 755 parallel
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@ -343,8 +346,8 @@ C) cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}_${NWCHEM_TARGET_CPU}/nwchem /usr/local/NW
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http://www.emsl.pnl.gov/pub/docs/nwchem/doc/user/index.html
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or read the README files in $NWCHEM_TOP/src/tcgmsg
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For SPs:
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** cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}_${NWCHEM_TARGET_CPU}/jobtime usr/local/NWChem/bin
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cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}_${NWCHEM_TARGET_CPU}/jobtime.pl usr/local/NWChem/bin
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** cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/jobtime usr/local/NWChem/bin
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cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/jobtime.pl usr/local/NWChem/bin
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**Note: These scripts use perl to get information from LoadLeveller
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to get time information. jobtime may need to be modified
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to find perl on your system. If you can't get these to
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@ -356,8 +359,10 @@ D) cd $NWCHEM_TOP/src/basis
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cd $NWCHEM_TOP/src/
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cp -r data /usr/local/NWChem
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cd $NWCHEM_TOP/src/nwpw/libraryps
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cp -r library1 /usr/local/NWChem/data
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cp -r library2 /usr/local/NWChem/data
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cp -r pspw_default /usr/local/NWChem/data
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cp -r paw_default /usr/local/NWChem/data
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cp -r TM /usr/local/NWChem/data
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cp -r HGH_LDA /usr/local/NWChem/data
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E) Each user will need a .nwchemrc file to point to these default data
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files. A global one could be put in /usr/local/NWChem/data and a
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@ -399,6 +404,7 @@ BUILDING WITH MPI:
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set to compile with NWChem. These are:
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USE_MPI - set to "y" if you want to compile with MPI
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USE_MPIF - set to "y" if you want to the NWPW module to use fortran-bindings of MPI
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LIBMPI - name of the library with -l (eg. -lmpich)
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MPI_LIB - directory where the MPI library resides
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MPI_INCLUDE - directory where the MPI include files reside
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@ -456,7 +462,7 @@ BUILDING WITH MPI:
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we usually run nwchem under MPI are the following:
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1) using mpirun:
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mpirun -np 8 $NWCHEM_TOP/bin/${NWCHEM_TARGET}_${NWCHEM_TARGET_CPU}/nwchem h2o.nw
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mpirun -np 8 $NWCHEM_TOP/bin/${NWCHEM_TARGET}}/nwchem h2o.nw
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NOTE: In some MPI implementation, NWChem fails to read the input
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file argument (h2o.nw in the previous example). If this is the
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@ -467,7 +473,7 @@ BUILDING WITH MPI:
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and you have installed the ch_shmem version of MPICH,
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you can do
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$NWCHEM_TOP/bin/${NWCHEM_TARGET}_${NWCHEM_TARGET_CPU}/nwchem -np 8 h2o.nw
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$NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem -np 8 h2o.nw
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The previous NOTE about the input file argument applies to
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this case, too.
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@ -538,11 +544,6 @@ OPTIMIZATION TIPS:
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http://www.intel.com/software/products/mkl/mkl60/
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If you are using AMD Opteron computers (a.k.a. x86-64), you might
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want to try the ACML library
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http://www.developwithamd.com/acml
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(download the 64-bit library and not the 32-bit one)
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If you are using HP computers (either PA-RISC or IA-64), you might
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want to try the MLIB library
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http://www.hp.com/go/mlib
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@ -560,7 +561,7 @@ OPTIMIZATION TIPS:
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nwchem uses 64-bit integers (i.e. integer*8) on 64-bit platforms,
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most of the vendors optimized BLAS libraries used 32-bit integers.
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BLAS libraries not supporting 64-bit integers:
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CXML (DECOSF), ESSL (LAPI64), MKL (LINUX64).
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CXML (DECOSF), ESSL (LAPI64), MKL (LINUX64/ia64), ACML(LINUX64/x86_64).
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If you are interested in "tweaking" compile options, the
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appropriate place to do this is the $NWCHEM_TOP/config/makefile.h
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@ -653,6 +654,9 @@ MPI_LIB=$MPI_LOC/lib
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MPI_INCLUDE=$MPI_LOC/include
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LIBMPI=-lmpich
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optional variable
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USE_MPIF=y
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To run NWChem, you need to set the following enviromental variable:
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GMPI_SHMEM_FILE /tmp/$USER.gm
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@ -718,6 +722,15 @@ set MPI_INCLUDE=c:\PROGRA~1\ARGONN~1\MPICH.NT.1.2.3\SDK\INCLUDE
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set MPI_LIB=c:\PROGRA~1\ARGONN~1\MPICH.NT.1.2.3\SDK\lib
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set NWCHEM_EXTRA_LIBS=c:\PROGRA~1\ARGONN~1\MPICH.NT.1.2.3\SDK\lib\mpich.lib
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You'll first need to create the util_version.F file in the util directory
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cd $NWCHEM_TOP\src\util
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cp util_v_stub.F util_version.F
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For nwchem-4.7 you will also need to modify the matmul.c file in the tools/global/src
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directory
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cd $NWCHEM_TOP\src\tools\src
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edit matmul.c and change all instances of "ga_error_" to "ga_error"
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To start the compilation, start the Microsoft makefile utility from the
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top level source directory by typing
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@ -725,6 +738,11 @@ nmake
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The name of the executable is nw32.exe.
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Note: This build has only been tested using Compac visual fortran (version 6.6) and Microsoft
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C/C++ (Version 12.00) on windows XP and windows 2000.
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Reminder: For Compaq visual fortran don't forget to execute the "dfvars" script.
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MEMORY SCRIPT:
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--------------
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