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head 4.1; access; symbols PPPM_Crozier2:4.1.0.4 PPPM_Crozier:4.1 Root-of-PPPM_Crozier:4.1 Monaco:4.1.0.2 PreMonaco:4.1 Recovery-2004-04-12:4.0 BRANCH:4.0.0.6 PMONACO:4.0.0.4 ROOT:4.0 initial:4.0.0.2 pmonaco:4.0 Version_4_0:4.0 Version_3_0:3.0 BeforeREAXMerge:3.0 REAX-2:3.0 P_MonacoDoc:3.0.0.6 InitialGraspDoc:3.0 P_Monaco:3.0.0.4 InitialGrasp:3.0 REAXFF:3.0.0.2 cjkimme_version_merge_from_trunk_1:2.2.2.1 cjkimme_version:2.2.0.2; locks; strict; comment @# @;

4.1 date 2005.05.02.22.44.55; author athomps; state Exp; branches; next 4.0;

4.0 date 2005.04.05.16.43.30; author athomps; state Exp; branches; next 3.0;

3.0 date 2004.09.22.17.56.49; author athomps; state Exp; branches; next 2.2;

2.2 date 2004.03.02.17.49.42; author athomps; state Exp; branches 2.2.2.1; next 2.1;

2.1 date 2004.03.01.18.13.03; author athomps; state Exp; branches; next 2.0;

2.0 date 2003.11.26.22.55.34; author athomps; state Exp; branches; next ;

2.2.2.1 date 2004.09.13.23.05.46; author cjkimme; state Exp; branches; next ;

desc @@

4.1 log @Recovered from corruption that occurred on April 12, 2005. @ text @#-----------------------------------------------------------------------

G R A S P

____________

\ \

\ General \

\ Reactive \

\ Atomistic \

\ Simulation\

\ Program \

___________\

Timestamp: April 1, 2005

Version: 4.0

Primary Author: Aidan P. Thompson

e-mail: athomps@@sandia.gov

Copyright (2005) Sandia National Laboratories

Sandia National Laboratories is a multiprogram laboratory

operated by Sandia Corporation, a Lockheed Martin company,

for the United States Department of Energy under contract

No. DE-AC04-94AL-85000.

Under the terms of Contract DE-AC04-94AL85000 with Sandia

Corporation, the U.S. Government retains certain rights in

this software.

This software is distributed under the terms of the GNU Public

License (GPL). For a copy of the GPL see the file

Grasp/Documentation/LICENSE or visit the GNU website at

entitles you to use the software, modify it and redistribute it.

The main thing you can not do is apply any other licensing

terms to the software. Also, if any part of this sofware is added

to other software, then that software must also be released under

the GPL.

This software comes with no warranty of any kind.

#------------------------------------------------------------------------ #///:EOH~ This file contains instructions for compiling and testing GRASP on your machine.

For more information on the code, see Documentation/manual.txt.

To compile and test the source code, go to the directory Grasp/Source.

The GRASP source code and examples in this distribution should be compiled and run using the GNU make command. If you don't have this, and can't get it, you will need special help.

make reads the file Makefile, which contains compile options for a variety of platforms and compilation styles. To select a platform/style, set the environment variable _ARCH in the make command to one of the values specified in the Makefile.

For example:

make _ARCH=cplant

You can see the currently available choices by doing a grep on Makefile for _ARCH.

grep _ARCH Makefile

The default value is osx.

If you set _ARCH to a value not specified in Makefile, you will see an nasty error containing the string Invalid_ARCH_value.

You will probably need to set up compile options for your machine by creating a new block in the Makefile. Copy the one closest to your machine and give it a new _ARCH value. You can also set the default value of _ARCH to this value. Once you have done this, you do not need to specify _ARCH.

To compile the code:

make _ARCH=<your _ARCH value here>

or if the default _ARCH value is desired:

make

To compile with the ReaxFF force field:

make _REAX=true

This compiles and links additional ReaxFF source files, which are written in Fortran, and so requires a little bit more customization that the standard compile. By agreement with Adri van Duin, ReaxFF is only provided to authorized users. Please contact Adri at duin@@wag.caltech.edu if you wish to become authorized.

To run a test example, type

make _ARCH=<your _ARCH value here> testa

The results of the example will be written to $(TESTDIR)/testa.

To run all the test examples, type

    make _ARCH=<your _ARCH value here> testall

The compiled objects are stored in subdirectories named Obj_$(_ARCH). You can clean up objects by simply deleting the subdirectory, or else by typing

make ARCH= clean

If the REAX=true flag is used, objects are stored in Obj$(_ARCH)_reax.

@

4.0 log @This is version 4.0 @ text @d94 6 a99 2 This compiles and links the Caltech Fortran code files in SourceReax, and so requires a little bit more customization that the standard compile. @

3.0 log @Created a new version number, GRASP 3.0 @ text @d1 44 d53 1 a53 1 are be compiled and run using the GNU make command. d58 3 a60 3 a variety of platforms and compilation styles. To select which one, set the environment variable _ARCH in the make command to one of the specified in the Makefile. d64 1 a64 1 make all _ARCH=cplant d67 6 a72 1 grep on Makefile for _ARCH. The default value is sale811. d78 1 a78 1 to your machine and give it a new _ARCH setting. d84 3 a86 1 make all d88 9 d99 1 a99 1 make testa d105 1 a105 1 make testall d111 3 a113 1 make _ARCH= clean @

2.2 log @Updated documentation @ text @@

2.2.2.1 log @Adding Documentation and Testing directories to branch cjkimme_version @ text @@

2.1 log @Added Ewald sum example @ text @d6 2 d9 1 a9 1 can be compiled and run using the GNU make command. d13 19 a31 9


THIS IS OUTDATED. NEW DESCRIPTION NEEDED


This distribution contains two make files.

Makefile is the generic version, intended for Linux workstations, Linux clusters and the like. The following variables are system specific: d33 1 a33 5 MPI_PATH - The root directory for the MPI installation GRASPDIR - The directory containing the directory Source

Once these are set, you should be able to compile the binary grasp.exe by moving to the direcotry Source and typing d41 1 a41 2 The results of the example will be written to Grasp/Testing/testa.

d43 1 a43 2 Makefile.cplant is customized for use on Cplant. The following variables are user specific: d45 1 a45 2 GRASPDIR - The directory containing the directory Source ENFSDIR - The directory Testing on the enfs filesystem d47 3 a49 2 Once these are set, you should be able to compile the binary grasp.exe by moving to the directory Source and typing d51 1 a51 8 make all

To run a test example, first copy the directory Testing to the enfs filesystem, and make sure ENFSDIR in Makefile.cplant matches the new location. Then go to the directory Source and type

make testa

a52 2 The results of the example will be written to $(ENFSDIR)/testa. **************************************************************8 @

2.0 log @Moved README from . to ./Documentation @ text @d7 8 a14 1 can be compiled and run using the make command. d55 1 a55 1

@

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