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This mini-app is a simple test code for calculating potential energy,
forces and stresses of an atomistic structure using EAM potential for Al.
(Mishin, Y., Farkas, D., Mehl, M.J., Papaconstantopoulos, D.A., 1999.
Interatomic potentials for monoatomic metals from experimental data and
ab initio calculations. Phys. Rev. B., 59, 3393-3407.)
-----------------------------------------------------------------------
Requirements:
* Linux
* FORTRAN compiler (2003 or newer)
-----------------------------------------------------------------------
Edit the provided makefile for specific compiler option of your choice
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Compilation: use the provided makefile with the following options:
> make ! compiles with -O3 optimization on !
> make DEBUG=TRUE ! compiles with check and warning flags on !
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Example (test) directory:
./CM_MINI1.test
Running a tets case:
run CM_mini1.bat script from CM_MINI1.test directory:
> CM_mini1.bat
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Required input files:
pot.dat - interatomic potential setup file
./NiCoAl_dat - folder with potential files as described in pot.dat
structure.plt - input atomic structure file
--- Available test structures ---
in STR directory:
Ni85Al15_N4k.plt - 4,000 atoms Ni3Al crystal
Ni85Al15_N64k.plt - 64,000 atoms Ni3Al crystal
Ni85Al15_N256k.plt - 256,000 atoms Ni3Al crystal
Use any of the above structures by linking them to structure.plt, e.g.,
ln -s ./STR/Al_N500_T100K.plt structure.plt
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Execution:
cd ../CM_MINI1.test
./CM_mini1
Execution options: (see also ./CM_MINI1.test/CM_mini1.bat script)
./CM_mini1 # run, using default options - see below
./CM_mini1 -n 10 # do 10 itterations (default: -n 1)
./CM_mini1 -n 10 -r # do 10 itterations with random changes
# (default: no randomization)
./CM_mini1 -v 1 # run version 1 (default: -v 0) - gives a possibility
# to test different versions of a subroutine.
# currently: -v 0 executes the code using
# subroutine get_neighbors (CM_mini1.f)
# while -v 1 executes the code using
# subroutine get_neighbors_vect (CM_mini1.f)
# see subroutine force_global(iver):
-----------------------------------------------------------------------
select case (iver)
case(0)
call get_neighbors
case(1)
call get_neighbors_vect
case default
call get_neighbors
end select
=======================================================================
Notices:
Copyright 2018 United States Government as represented by the
Administrator of the National Aeronautics and Space Administration.
All Rights Reserved.
Disclaimers:
No Warranty: THE SUBJECT SOFTWARE IS PROVIDED "AS IS" WITHOUT ANY
WARRANTY OF ANY KIND, EITHER EXPRESSED, IMPLIED, OR STATUTORY,
INCLUDING, BUT NOT LIMITED TO, ANY WARRANTY THAT THE SUBJECT SOFTWARE
WILL CONFORM TO SPECIFICATIONS, ANY IMPLIED WARRANTIES OF
MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE, OR FREEDOM FROM
INFRINGEMENT, ANY WARRANTY THAT THE SUBJECT SOFTWARE WILL BE ERROR
FREE, OR ANY WARRANTY THAT DOCUMENTATION, IF PROVIDED, WILL CONFORM
TO THE SUBJECT SOFTWARE. THIS AGREEMENT DOES NOT,IN ANY MANNER,
CONSTITUTE AN ENDORSEMENT BY GOVERNMENT AGENCY OR ANY PRIOR RECIPIENT
OF ANY RESULTS, RESULTING DESIGNS, HARDWARE, SOFTWARE PRODUCTS
OR ANY OTHER APPLICATIONS RESULTING FROM USE OF THE SUBJECT SOFTWARE.
FURTHER, GOVERNMENT AGENCY DISCLAIMS ALL WARRANTIES AND LIABILITIES
REGARDING THIRD-PARTY SOFTWARE, IF PRESENT IN THE ORIGINAL SOFTWARE,
AND DISTRIBUTES IT "AS IS."
Waiver and Indemnity:
RECIPIENT AGREES TO WAIVE ANY AND ALL CLAIMS AGAINST THE UNITED STATES
GOVERNMENT, ITS CONTRACTORS AND SUBCONTRACTORS, AS WELL AS ANY PRIOR
RECIPIENT. IF RECIPIENT'S USE OF THE SUBJECT SOFTWARE RESULTS IN ANY
LIABILITIES, DEMANDS, DAMAGES, EXPENSES OR LOSSES ARISING FROM SUCH
USE, INCLUDING ANY DAMAGES FROM PRODUCTS BASED ON, OR RESULTING FROM,
RECIPIENT'S USE OF THE SUBJECT SOFTWARE, RECIPIENT SHALL INDEMNIFY AND
HOLD HARMLESS THE UNITED STATES GOVERNMENT, ITS CONTRACTORS AND
SUBCONTRACTORS, AS WELL AS ANY PRIOR RECIPIENT, TO THE EXTENT
PERMITTED BY LAW. RECIPIENT'S SOLE REMEDY FOR ANY SUCH MATTER SHALL
BE THE IMMEDIATE, UNILATERAL TERMINATION OF THIS AGREEMENT.
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