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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7614 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-01-31 00:29:58 +00:00
parent 17f864c481
commit 5ffc4b9bc1
7 changed files with 19 additions and 16 deletions
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2
src/MEAM/Install.sh
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@ -15,7 +15,7 @@ if (test $1 = 1) then
if (test -e ../Makefile.package.settings) then
sed -i -e '/^include.*meam.*$/d' ../Makefile.package.settings
sed -i '4 i include ..\/..\/lib\/meam\/Makefile.lammps' ../Makefile.package.settings
sed -i -e '4 i include ..\/..\/lib\/meam\/Makefile.lammps' ../Makefile.package.settings
fi
cp pair_meam.cpp ..

2
src/POEMS/Install.sh
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@ -12,7 +12,7 @@ if (test $1 = 1) then
if (test -e ../Makefile.package.settings) then
sed -i -e '/^include.*poems.*$/d' ../Makefile.package.settings
sed -i '4 i include ..\/..\/lib\/poems\/Makefile.lammps' ../Makefile.package.settings
sed -i -e '4 i include ..\/..\/lib\/poems\/Makefile.lammps' ../Makefile.package.settings
fi
cp fix_poems.cpp ..

2
src/REAX/Install.sh
View File

@ -15,7 +15,7 @@ if (test $1 = 1) then
if (test -e ../Makefile.package.settings) then
sed -i -e '/^include.*reax.*$/d' ../Makefile.package.settings
sed -i '4 i include ..\/..\/lib\/reax\/Makefile.lammps' ../Makefile.package.settings
sed -i -e '4 i include ..\/..\/lib\/reax\/Makefile.lammps' ../Makefile.package.settings
fi
cp pair_reax.cpp ..

2
src/USER-ATC/Install.sh
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@ -15,7 +15,7 @@ if (test $1 = 1) then
if (test -e ../Makefile.package.settings) then
sed -i -e '/^include.*atc.*$/d' ../Makefile.package.settings
sed -i '4 i include ..\/..\/lib\/atc\/Makefile.lammps' ../Makefile.package.settings
sed -i -e '4 i include ..\/..\/lib\/atc\/Makefile.lammps' ../Makefile.package.settings
fi
cp fix_atc.h ..

2
src/USER-AWPMD/Install.sh
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@ -14,7 +14,7 @@ if (test $1 = 1) then
if (test -e ../Makefile.package.settings) then
sed -i -e '/^include.*awpmd.*$/d' ../Makefile.package.settings
sed -i '4 i include ..\/..\/lib\/awpmd\/Makefile.lammps' ../Makefile.package.settings
sed -i -e '4 i include ..\/..\/lib\/awpmd\/Makefile.lammps' ../Makefile.package.settings
fi
cp atom_vec_wavepacket.cpp ..

2
src/USER-CUDA/Install.sh
View File

@ -17,7 +17,7 @@ if (test $1 = 1) then
if (test -e ../Makefile.package.settings) then
sed -i -e '/^include.*cuda.*$/d' ../Makefile.package.settings
sed -i '4 i include ..\/..\/lib\/cuda\/Makefile.lammps' ../Makefile.package.settings
sed -i -e '4 i include ..\/..\/lib\/cuda\/Makefile.lammps' ../Makefile.package.settings
fi
# force rebuild of files with LMP_USER_CUDA switch

23
src/USER-REAXC/pair_reax_c.cpp
View File

@ -110,20 +110,23 @@ PairReaxC::~PairReaxC()
{
if (fix_reax) modify->delete_fix("REAXC");
Close_Output_Files( system, control, out_control, mpi_data );
if (setup_flag) {
Close_Output_Files( system, control, out_control, mpi_data );
// deallocate reax data-structures
// deallocate reax data-structures
if( control->tabulate ) Deallocate_Lookup_Tables( system );
if( control->tabulate ) Deallocate_Lookup_Tables( system );
if( control->hbond_cut > 0 ) Delete_List( lists+HBONDS, world );
Delete_List( lists+BONDS, world );
Delete_List( lists+THREE_BODIES, world );
Delete_List( lists+FAR_NBRS, world );
// fprintf( stderr, "3\n" );
if( control->hbond_cut > 0 ) Delete_List( lists+HBONDS, world );
Delete_List( lists+BONDS, world );
Delete_List( lists+THREE_BODIES, world );
Delete_List( lists+FAR_NBRS, world );
// fprintf( stderr, "3\n" );
DeAllocate_Workspace( control, workspace );
DeAllocate_System( system );
DeAllocate_Workspace( control, workspace );
DeAllocate_System( system );
}
//fprintf( stderr, "4\n" );
memory->destroy( system );