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INSTALL
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INSTALL
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====================================================
$Id$
----------------------------------------------------
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.