INSTALL

====================================================
$Id$
----------------------------------------------------

GUIDE TO INSTALLING NWChem
---------------------------

This Guide gives general directions for compiling and installing
NWChem.  Please read through all sections pertaining to your
installation before beginning.  The sections for this guide are

   Soure Code Protection       -  required reading for everyone
   Basic Build Instructions    -  required reading for everyone   
   Alternative One-Time Build  -  only for one-time build, NOT
                                  recommended for site installations
   General Site Installation   -  tips to make NWChem useful for
                                  many users
   Building with MPI           -  alternative to the default TCGMSG build
   Building with Python        -  tips for including Python in your build
   Optimization Tips           -  how to compile NWChem to get better 
                                  performance
   Point of Contact Users      -  required reading for the site's point of
                                  contact (usually the one doing the build)
   GA Related Issues           -  only for people that want to try out the
                                  latest version of GA or are having problems
                                  with GA on their platform
   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 Infiniband clusters          using Infiniband interconnect
   Building for Windows        -  brief instructions for compiling under
                                  Windows NT or Windows 98
   Memory Script               -  information about a script that can help
                                  you set the default memory for your system
   Troubleshooting             -  if you have build problems


BASIC BUILD INSTRUCTIONS:
-------------------------

  DO THESE STEPS IN ORDER OR THE BUILD WILL FAIL
                                       ----

1) You must use GNU make with a version of at least 3.71. You can
   check this by seeing if make understands the "-v" flag.  Type

   % make -v

   If you get version information, you are using GNU make.  If you
   get anything else, you will need to figure out where the GNU make
   is on your system (it may possibly be call gmake or gnumake) or
   you will need to install it yourself (See the web site
   http://prep.ai.mit.edu/software/make/make.html.  It doesn't matter 
   what the GNU make is called (i.e., gmake, gnumake, etc., are
   all OK), just use this name instead of make in the instructions
   below.

2) You can set a few OPTIONAL environment variables to let NWChem know
   more about your system.  If you don't set the variables listed below,
   NWChem will pick "reasonable" defaults:

   LARGE_FILES                  needed to circumvent the 2 GB limit
                                where possible
                                (note that your system administrator must also
                                 enable large files in the file system), e.g.
    setenv LARGE_FILES TRUE

   USE_NOFSCHECK                needed to avoid creating files for each 
                                process when testing the size of the scratch 
                                directory (a.k.a. creation of junk files)
                                
    setenv USE_NOFSCHECK TRUE


   LIB_DEFINES                  additional defines for the C preprocessor
                                (for both Fortran and C), e.g.
    setenv LIB_DEFINES -DDFLT_TOT_MEM=16777216
       This sets the dynamic memory available for NWChem to run,
       where the units are in doubles.  Check out the Section for
       MEMORY SCRIPT below.

   TCGRSH                       alternate path for rsh, it is intended to
                                allow usage of ssh in TCGMSG (default
                                communication protocol for workstation builds).
    setenv TCGRSH /usr/local/bin/ssh

    IMPORTANT: ssh should not ask for a password.  In order to do that:
      1) On the master node, run "ssh-keygen"
      2) For each slave node, slave_node,
         % scp ~/.ssh/identity.pub username@slave_node:.ssh/authorized_keys

   Note: For general installations, it is often useful to add the
   environment variables described in this Guide to your shell script 
   (eg. your .cshrc file) so that you have a "record" of the environment
   that you built in and so you can perform the build again in the same
   manner.  You can either do this now and type "source .cshrc" or you 
   can wait until you have decided the options that you will always use.

3) Set the environment variable, NWCHEM_TOP, to the top directory 
   of the NWChem tree (where *this* file lives), e.g.

       % setenv NWCHEM_TOP /home/adrian/nwchem

   For release versions the directory name must include the release tag.
   A suitable name would be e.g.

       % setenv NWCHEM_TOP /home/adrian/nwchem-<release tag>

   All the following directions assume that the current working
   directory is $NWCHEM_TOP/src so issue the command 
   "cd $NWCHEM_TOP/src"

4)  The currently supported platforms are:
         
   NWCHEM_TARGET  Platform        OS/Version    compilers    LARGE_FILES
   ----------------------------------------------------------------------
   SOLARIS        Sun             Solaris 2.X                     y
   SOLARIS64      Sun             Solaris 2.X    Sun,Fujitsu      y
   				 		   
   IBM            IBM RS/6000     AIX 4.X,5.X                     y
   IBM64          IBM RS/6000     AIX 4.X,5.X                     y
   				 		   
   LINUX          x86             RH,MDK,SLES GNU,Intel,PGI       y
                  ppc             YD2.1,SLES  GNU,xlf             y
   LINUX64        Alpha           RedHat 6.2  Compaq              y
                  ia64            RedHat 7.2  Intel               y
                  x86_64          SLES, RH    PGI,PathScale,Intel y   
                  ppc64           SLES, RH      xlf               y
   				 		   
   HPUX           hppa            HPUX 11.0                       y
   HPUX64         hppa            HPUX 11.0                       y
                  ia64            HPUX 11.0                       y
   				 		   
   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
   Cray XT4       Cray XT4        SLES/CNL    ftn                 y
   ----------------------------------------------------------------------


   Set the environment variable, NWCHEM_TARGET, to the symbolic name
   that matches your target platform, e.g.

       % setenv NWCHEM_TARGET LINUX64


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 
   memory you can exclude modules.  You can choose one or more from

        Module      Description
        ---------------------------------------------------------
        all         Everything useful
        pnnl        Everything useful including python
        qm          All quantum mechanics modules
	md          MD only build 
        - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

          If you are familiar with building NWChem you 
          can be more selective with the modules you 
          really need.  If you are a novice at this then
          use only one of the four module names listed above!  
          Note that not all of the possible builds have been 
          tested using the individual modules listed below.

        - - - - - - - - - - - - - - - - - - - - - - - - -
	ddscf       RHF and UHF SCF energies
        nwdft       DFT energies
        gradients   SCF gradients
	dftgrad     DFT gradients
        stepper     Geometry optimization with stepper
        driver      Geometry optimization with driver
        moints      4-index
        rimp2       RI-MP2
        ccsd        CCSD & CCSD(T)
        property    Properties analysis
        nwpw        Build the plane wave pseudo-potential code
        python      Build python interface to NWChem
        ---------------------------------------------------------

    To configure to build everything use the command

       % cd $NWCHEM_TOP/src
       % make nwchem_config NWCHEM_MODULES=all
    OR 
       % cd $NWCHEM_TOP/src
       % setenv NWCHEM_MODULES all
       % make nwchem_config

    Combinations of these tags are allowed.  For example,
       % setenv NWCHEM_MODULES "all python" 
    will build the union of these three module identifiers.  

6) If BLAS_SIZE=4, then perform 
   precision conversion:

       % cd $NWCHEM_TOP/src
       % make 64_to_32


7) Finally, compile and link:

       % make >& make.log

   This should install the executables and libraries into
   platform-specific subdirectories in the directory tree. For
   example, if the target platform equals LAPI then the following
   subdirectories are created:

	$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
   and patched version of NWChem you are using.  To do this you do the
   following: 

   cd $NWCHEM_TOP/src/util
   make version
   make
   cd $NWCHEM_TOP/src
   make link

   Note: Some compilers cannot build the full version file due to a
   lack of memory available to the compiler.  If the make in
   $NWCHEM_TOP/src/util fails try instead: 

   cd $NWCHEM_TOP/src/util
   make smallversion
   make
   cd $NWCHEM_TOP/src
   make link

USE OF NON DEFAULT COMPILERS:
-----------------------------

  Use of compilers different from the  default ones is possible by
  supplying the following options  to the make command:
     make FC="fortran compiler" and/or CC="C compiler" 

  E.g: 
   make FC=ifort 
  (Intel Fortran compiler replacing GNU g77 on x86 platforms)

  Possible choices

   NWCHEM_TARGET   uname -m    FC     CC
   ---------------------------------------
   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
  


ALTERNATIVE ONE-TIME BUILD:
---------------------------
   An alternative to steps 3 thru 7 is to specify all variables
   on the make command line.  This is recommended only for one
   time builds.  For instance, to build just the quantum mechanical
   codes on an IBM workstation

     make NWCHEM_TOP=/home/nwchem NWCHEM_TARGET=IBM NWCHEM_MODULES=qm

   Sometimes but infrequently the GNU make program fails with a single
   line specification.  If this happens try
     make NWCHEM_TOP=/home/nwchem NWCHEM_MODULES=qm nwchem_config
     make NWCHEM_TOP=/home/nwchem NWCHEM_TARGET=IBM 


GENERAL SITE INSTALLATION: 
--------------------------
   The build procedures outlined above will allow use of NWChem within
the NWChem directory structure.  The code will look for the basis set
library file in a default place within that directory structure.  To
install the code in a general, public place (e.g., /usr/local/NWChem)
you need to do the following:

A) determine the local storage path for the install files. (e.g.,
   /usr/local/NWChem).

B) make directories
   mkdir /usr/local/NWChem
   mkdir /usr/local/NWChem/bin
   mkdir /usr/local/NWChem/data

C) cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem /usr/local/NWChem/bin
*  cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/parallel /usr/local/NWChem/bin 
   cd /usr/local/NWChem/bin
   chmod 755 nwchem 
   chmod 755 parallel
   *Note: parallel does not exist for all builds.  To learn how to use
          parallel consult the on-line documentation at:
          http://www.emsl.pnl.gov/pub/docs/nwchem/doc/user/index.html
          or read the README files in $NWCHEM_TOP/src/tcgmsg    
   For SPs:
** cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/jobtime usr/local/NWChem/bin
   cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/jobtime.pl usr/local/NWChem/bin
   **Note: These scripts use perl to get information from LoadLeveller
           to get time information.  jobtime may need to be modified
           to find perl on your system.  If you can't get these to 
           work, timing information will not be available for your
           system.  However, jobs will still run.

D) cd $NWCHEM_TOP/src/basis 
   cp -r libraries /usr/local/NWChem/data
   cd $NWCHEM_TOP/src/
   cp -r data /usr/local/NWChem
   cd $NWCHEM_TOP/src/nwpw
   cp -r libraryps /usr/local/NWChem/data

E) Each user will need a .nwchemrc file to point to these default data
   files.  A global one could be put in /usr/local/NWChem/data and a
   symbolic link made in each users $HOME directory which is probably
   the best plan for new installs.  Users would have to issue the
   following command prior to using NWChem:
   ln -s /usr/local/NWChem/data/default.nwchemrc $HOME/.nwchemrc

F) Contents of the default.nwchemrc file based on the above
   information should be:

   nwchem_basis_library /usr/local/NWChem/data/libraries/
   nwchem_nwpw_library /usr/local/NWChem/data/libraryps/
   ffield amber
   amber_1 /usr/local/NWChem/data/amber_s/
   amber_2 /usr/local/NWChem/data/amber_q/
   amber_3 /usr/local/NWChem/data/amber_x/
   amber_4 /usr/local/NWChem/data/amber_u/
   spce    /usr/local/NWChem/data/solvents/spce.rst
   charmm_s /usr/local/NWChem/data/charmm_s/
   charmm_x /usr/local/NWChem/data/charmm_x/

   Of course users can copy this file instead of making the symbolic
   link described above and change these defaults at their discretion.

   It is can also be useful to use the NWCHEM_BASIS_LIBRARY environment variable
when testing a new installation when an old one exists.  This will allow you to
overwrite the value of nwchem_basis_library in your .nwchemrc file and point to 
the new basis library.  For example:
   setenv NWCHEM_BASIS_LIBRARY "$NWCHEM/data-5.0/libraries/"
Do not forget the trailing "/".

BUILDING WITH PYTHON:
---------------------

   Python programs may be embedded into the NWChem input and 
   used to control the execution of NWChem.  The following are
   the instructions for building NWChem with the Python interface
   and for running jobs which include Python.

   1)  To build with Python, you first need to have Python 
       available on your machine.  If you don't have it, you can 
       download it at http://www.python.org, following their
       instructions for installation and testing.  We have tested 
       NWChem with Python versions 1.5.1, 1.5.2, 1.6 and 2.0.

   2)  Make sure that "python" is part of the definition of 
       NWCHEM_MODULES before starting the build.  For example,

       % setenv NWCHEM_MODULES "all python" 

   3)  Set the environment variables PYTHONHOME and PYTHONVERSION.
       For example,
 
       % setenv PYTHONHOME /usr/local/Python-1.5.1
       % setenv PYTHONVERSION 1.5
       % setenv USE_PYTHON64  y

       (Note that the third number in the version should not be kept:
        2.2.3 should be set as 2.2 )

   4)  Proceed with the rest of the build as described in the
       Basic Build Instructions.

   To run with Python, make sure that PYTHONHOME is set as 
   mentioned above.  You will also need to set PYTHONPATH to
   include any modules that you are using in your input.  Then,
   run NWChem as usual.  Examples of Python within NWChem are
   in the $NWCHEM_TOP/QA/tests/pyqa and $NWCHEM_TOP/contrib/python
   directories.


OPTIMIZATION TIPS:
------------------ 

   The basic build tries to optimize NWChem for most systems and
   most operating systems.  Therefore, possible optimizations have
   been excluded.  IF you want to further optimize NWChem, first be
   warned that we will NOT be able to provide support for this
   activity.  Also, if you have problems with your optimized code,
   we will not be able to support you since we, in general, cannot
   reproduce your environment.  That being said, here are some tips
   for optimizing the code.

   In general, NWChem uses its own basic linear algebra subroutines
   (BLAS).  These are generally not as fast as vendor supplied BLAS
   or other fast BLAS libraries.  For instance, we have found the
   Automatically Tuned Linear Algebra Software (ATLAS) to be faster
   on several platforms (http://math-atlas.sf.net/).  To include
   faster BLAS routines, set the environment variable BLASOPT before
   building the code.  For example, with ATLAS

   % setenv BLASOPT "-L/usr/local/ATLAS -lf77blas -latlas"

   Other good choices of optimized BLAS libraries on Intel hardware
   include:
    1) Goto/Flame
       http://www.cs.utexas.edu/users/flame/goto/
    2) Intel MKL
       http://www.intel.com/software/products/mkl/mkl60/
   
   
   If you are using HP computers (either PA-RISC or IA-64), you might
   want to try the MLIB library
   http://www.hp.com/go/mlib

   If you are using SGI computers (either MIPS or IA-64), you might
   want to try the SCSL library
   http://www.sgi.com/software/scsl.html

   If you are using IBM RS6000 computers, you might
   want to try the ESSL library
   http://www-1.ibm.com/servers/eserver/pseries/library/sp_books/essl.html
   
   WARNING: In the  case of 64-bit platforms, most vendors optimized BLAS
   libraries cannot be used. This is due to the fact that while
   nwchem uses 64-bit integers (i.e. integer*8) on 64-bit platforms,
   most of the vendors optimized BLAS libraries used 32-bit integers.
   BLAS libraries not supporting 64-bit integers: 
   ESSL (LAPI64), MKL (LINUX64/ia64), ACML(LINUX64/x86_64),
   Goto/Flame(LINUX64).
   A methods is now available to link against the libraries mentioned above;
   please do the following:
   1) cd $NWCHEM_TOP/src
   2) make clean
   3) make 64_to_32                     
   4) make USE_64TO32=y HAS_BLAS=yes BLASOPT=" optimized BLAS"
     e.g. for IBM64: make  USE_64TO32=y HAS_BLAS=yes  BLASOPT="-lessl -lmass"

   If you are interested in "tweaking" compile options, the 
   appropriate place to do this is the $NWCHEM_TOP/config/makefile.h
   file.  First find the appropriate section for your $NWCHEM_TARGET
   and then edit the appropriate options.  Again, please note that
   changes to the makefile are NOT supported and you are on your own
   in this endeavor!

   If you are running on an IBM SP, you might want to consider
   optimizing the value of -bmaxdata in the makefile.h file.  This
   option specifies the maximum amount of space to reserve for the
   program stack segment.
  
   On Apple MacOSX, setting USE_VECLIB=y links against the vecLib
   library, available at
   http://developer.apple.com/hardware/ve/vector_libraries.html


SUPPORT:
----------------------- 
All distribution issues (such as how do I get the code
or how do I get the latest version) should be directed to the
ms3distribution@emsl.pnl.gov support queue. All other issues should go
to the nwchem-users mailing list (nwchem-users@emsl.pnl.gov, a public
mailing list archived at
http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/). 


GA RELATED ISSUES:
-------------------
Occasionally, bugs in NWChem are associated with the Global Array tools
(http://www.emsl.pnl.gov/docs/global/ga.html).  Check out the URL
http://www.emsl.pnl.gov/docs/global/support.html for GA installation
related issues.  NOTE: some installations do not even work without some of
the system related issues being resolved that are listed in that URL.

To compile the latest version of GA for NWChem, following these steps:

   1) Get a new version of GA at the above URL.

   2) Untar it into a temporary directory (for this example, lets call it
      /tmp) using the instructions on the GA download web page.

   3) % cd $NWCHEM_TOP/src/tools

   4) % mv GNUmakefile ../GNUmakefile.tools

   5) % rm -r *   (Make sure you are in the tools directory before doing this!)

   6) Copy the new GA files into the tools directory.  For example,
      % cp -R /tmp/g/* .

   7) % mv ../GNUmakefile.tools GNUmakefile

   8) If all of your environmental variables are set, start with step 5 of
      the Basic Build Instructions.  If they are not set, start with step 2.


ARMCI-RELATED INSTALLATION ISSUES
---------------------------------------------------------------

The ARMCI_NETWORK environmental variable must be defined in order to 
achieve best performance on high performance networks. The following
table summarize supported combinations of ARMCI_NETWORK and NWCHEM_TARGET.

  ARMCI_NETWORK   NWCHEM_TARGET Network                    Protocol
  ---------------------------------------------------------
  OPENIB          LINUX         InfiniBand                 OpenIB
                  LINUX64
  BGMLMPI         BGL           IBM BlueGene Torus/        BGLMPI
  DCMFMPI         BGP           Global Tree/Interrupt      DCMF,MPI

 

For more information/support, you are referred to the ARMCI support page at
section 2.1.2 of the following URL
http://www.emsl.pnl.gov/docs/global/um/build.html


BUILDING AND RUNNING NWCHEM ON INFINIBAND CLUSTERS WITH OPENIB
(or MELLANOX) NETWORK :
------------------------------------------------
Before starting the NWChem compilation, the following environmental 
variables need be defined (a sample for OpenIB network with mavpich):

USE_MPI=y
IB_HOME="location of OpenIB software"
IB_INCLUDE=$IB_HOME/include  
IB_LIB=$IB_HOME/lib64
IB_LIB_NAME="-libumad -lpthread"
ARMCI_NETWORK=OPENIB
MPI_LOC="location of MPI libs"
MPI_LIB=$MPI_LOC/lib
MPI_INCLUDE=$MPI_LOC/include
LIBMPI=-lmpich             


BUILDING FOR WINDOWS:
---------------------
The right target is WIN32. Before starting the compilation, you must have
installed the Compaq Visual Fortran compiler (version 6.0 and 6.1 have been
successfully tested) and the NT.MPICH library
(http://www-unix.mcs.anl.gov/~ashton/mpich.nt/ ). Then, you need to have
defined this series of variables (that you can set in autoexec.bat):

set NWCHEM_TOP=c:\nwchem
set NWCHEM_TARGET=WIN32

set MPI_INCLUDE=c:\PROGRA~1\ARGONN~1\MPICH.NT.1.2.3\SDK\INCLUDE
set MPI_LIB=c:\PROGRA~1\ARGONN~1\MPICH.NT.1.2.3\SDK\lib
set NWCHEM_EXTRA_LIBS=c:\PROGRA~1\ARGONN~1\MPICH.NT.1.2.3\SDK\lib\mpich.lib

You'll first need to create the util_version.F file in the util directory 
cd $NWCHEM_TOP\src\util
cp util_v_stub.F util_version.F

For nwchem-5.0 you will also need to modify the matmul.c file in the tools/global/src
directory
cd $NWCHEM_TOP\src\tools\src
edit matmul.c and change all instances of "ga_error_" to "ga_error"

To start the compilation, start the Microsoft makefile utility from the 
top level source directory by typing 

nmake

The name of the executable is nw32.exe.

Note: This build has only been tested using Compac visual fortran (version 6.6) and Microsoft
C/C++ (Version 12.00) on windows XP and windows 2000.

Reminder: For Compaq visual fortran don't forget to execute the "dfvars" script.


BUILDING NWCHEM on BLUEGENE/L:
------------------------------------------
Set up the following environmental variables:

setenv NWCHEM_TARGET BGL
setenv ARMCI_NETWORK BGMLMPI
setenv BGLSYS_DRIVER /bgl/BlueLight/ppcfloor
setenv BGLSYS_ROOT ${BGLSYS_DRIVER}/bglsys
setenv BLRTS_GNU_ROOT ${BGLSYS_DRIVER}/blrts-gnu
setenv BGDRIVER ${BGLSYS_DRIVER}
setenv BGCOMPILERS ${BLRTS_GNU_ROOT}/bin
setenv USE_MPI y
setenv LARGE_FILES TRUE
setenv MPI_LIB ${BGLSYS_ROOT}/lib
setenv MPI_INCLUDE ${BGLSYS_ROOT}/include
setenv LIBMPI "-lfmpich_.rts -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts"setenv BGMLMPI_INCLUDE /bgl/BlueLight/ppcfloor/bglsys/include
setenv BGMLLIBS /bgl/BlueLight/ppcfloor/bglsys/lib

to compile:
make FC=blrts_xlf

BUILDING NWCHEM on BLUEGENE/P:
------------------------------------------
Set up the following environmental variables:
setenv NWCHEM_TARGET BGP
setenv ARMCI_NETWORK DCMFMPI
setenv MSG_COMMS DCMFMPI
setenv USE_MPI y
setenv LARGE_FILES TRUE
setenv BGP_INSTALLDIR /bgsys/drivers/ppcfloor
setenv BGCOMPILERS /bgsys/drivers/ppcfloor/gnu-linux/bin
setenv BGP_RUNTIMEPATH  /bgsys/drivers/ppcfloor/runtime
setenv ARMCIDRV ${BGP_INSTALLDIR}
setenv BGDRIVER ${ARMCIDRV}
setenv MPI_LIB ${BGDRIVER}/comm/lib
setenv MPI_INCLUDE ${BGDRIVER}/comm/include
setenv LIBMPI "-L${MPI_LIB} -lfmpich_.cnk -lmpich.cnk -ldcmfcoll.cnk -ldcmf.cnk -lpthread -lrt -L${BGP_RUNTIMEPATH}/SPI -lSPI.cna"
setenv BGMLMPI_INCLUDE ${MPI_INCLUDE}

to compile:
make FC=bgxlf


BUILDING NWCHEM FOR CRAY XT3/XT4 (OS: Compute Node Linux (CNL))
---------------------------------------------------------------
Environmental variables for building and running:

setenv NWCHEM_TARGET LINUX64
setenv USE_MPI y
setenv ARMCI_NETWORK PORTALS
setenv MA_USE_ARMCI_MEM 1
setenv LIBMPI " "
setenv MPI_INCLUDE "$MPICH_DIR/include -I/opt/xt-pe/default/include -I/opt/xt-catamount/default/catamount/linux/include"

to compile:
make FC=ftn


MEMORY SCRIPT:
--------------
In the $NWCHEM_TOP/contrib directory there is a script named "getmem.nwchem".
This script should be run after you have followed the Basic Build 
instructions.  This script will try to figure out the amount of
memory on the machine, the number of processors, make an educated guess on
the amount of memory that can be used per processor, recompile the appropriate
files and then relink the executable.  Be sure to watch the values that are
printed at the beginning of the script to make sure that it has used
reasonable values.


TROUBLESHOOTING:
----------------

Here are some tips for "common" problems when compiling NWChem.  If you have
read through the installation guide and followed the directions carefully
and you are still having problems, please send your make.log file to
nwchem-users@emsl.pnl.gov along with information about your machine and
the environment variables that you have set.  If you have modified any of
the files in the NWChem source tree, we need to know this, but do not
expect that we will be able to help you.

   1) Check the "Known Bugs" and "FAQ" page at our web site
      http://www.emsl.pnl.gov/pub/docs/nwchem

   2) "make nwchem_config" gives an error message like 
      "Not a recognized command".

      You probably don't have GNU make.  Go back to step 1 in the Basic
      Build Instructions.

   3) I get an error about clock skew and some directories are not compiled.

      Some platforms have problems where the parallel make sees time lags.
      This can be solved by several different methods:

      A) Perform multiple make commands at the $NWCHEM_TOP/src level.

      B) If you know which directories need to be compiled, just type 
         "make" in those directories.  Then type "make link" in the
         $NWCHEM_TOP/src directory.

      C) Another solution is to edit the $NWCHEM_TOP/src/config/makefile.h 
         file, find the section relating to your $NWCHEM_TARGET, and edit 
         the MAKEFLAGS line so that the number after -j is a "1".

         i.e. MAKEFLAGS = -j 1 --no-print-directory

   4) I accidently performed the "make dbl_to_sngl" command and now
      the code won't compile.

      You will need to run "make sngl_to_dbl" in the $NWCHEM_TOP/src
      directory.  You will also need to type "make realclean" and start
      over at step 5 in the Basic Build Instructions.

   5) I accidently built for the wrong $NWCHEM_TARGET and need to start
      over.

      You will need to clean up all of the files associated with the
      previous build.  So, type "make realclean" in the $NWCHEM_TOP/src
      directory.  Then start at step 4 in the Basic Build Instructions,
      setting the environment variables with the values that you want.

   6) I am getting "Word too long" errors when compiling.

      This sometimes happens when the system shell being used is ksh.
      The solution is to
      
      A) Edit the $NWCHEM_TOP/src/config/makelib.h file, and take out
         the lines that have LOCKFILE in them.

      B) Then, edit the $NWCHEM_TOP/src/config/makefile.h file, find the 
         section relating to your $NWCHEM_TARGET, and edit 
         the MAKEFILES line so that the number after -j is a "1".

         i.e. MAKEFLAGS = -j 1 --no-print-directory

   7) I have a compile problem in $NWCHEM_TOP/src/nwpw/libraryps/nwpw_libfile.F
      with a missing ' in the line.

      This happens when the path that you are compiling in gets long.  We will
      be fixing this in the next release.  But in the meantime, there
      are at least two ways to fix this:

      A) Compile in a directory with a short path.

      B) Edit the $NWCHEM_TOP/src/nwpw/libraryps/GNUmakefile and change
         $(SRCDIR) to a shorter path.  It is useful if this is where
         you will be putting the pseudopotential libraries.