forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7614 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
17f864c481
commit
5ffc4b9bc1
src
MEAM
POEMS
REAX
USER-ATC
USER-AWPMD
USER-CUDA
USER-REAXC
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@ -15,7 +15,7 @@ if (test $1 = 1) then
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if (test -e ../Makefile.package.settings) then
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if (test -e ../Makefile.package.settings) then
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sed -i -e '/^include.*meam.*$/d' ../Makefile.package.settings
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sed -i -e '/^include.*meam.*$/d' ../Makefile.package.settings
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sed -i '4 i include ..\/..\/lib\/meam\/Makefile.lammps' ../Makefile.package.settings
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sed -i -e '4 i include ..\/..\/lib\/meam\/Makefile.lammps' ../Makefile.package.settings
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fi
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fi
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cp pair_meam.cpp ..
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cp pair_meam.cpp ..
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@ -12,7 +12,7 @@ if (test $1 = 1) then
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if (test -e ../Makefile.package.settings) then
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if (test -e ../Makefile.package.settings) then
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sed -i -e '/^include.*poems.*$/d' ../Makefile.package.settings
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sed -i -e '/^include.*poems.*$/d' ../Makefile.package.settings
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sed -i '4 i include ..\/..\/lib\/poems\/Makefile.lammps' ../Makefile.package.settings
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sed -i -e '4 i include ..\/..\/lib\/poems\/Makefile.lammps' ../Makefile.package.settings
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fi
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fi
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cp fix_poems.cpp ..
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cp fix_poems.cpp ..
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@ -15,7 +15,7 @@ if (test $1 = 1) then
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if (test -e ../Makefile.package.settings) then
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if (test -e ../Makefile.package.settings) then
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sed -i -e '/^include.*reax.*$/d' ../Makefile.package.settings
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sed -i -e '/^include.*reax.*$/d' ../Makefile.package.settings
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sed -i '4 i include ..\/..\/lib\/reax\/Makefile.lammps' ../Makefile.package.settings
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sed -i -e '4 i include ..\/..\/lib\/reax\/Makefile.lammps' ../Makefile.package.settings
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fi
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fi
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cp pair_reax.cpp ..
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cp pair_reax.cpp ..
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@ -15,7 +15,7 @@ if (test $1 = 1) then
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if (test -e ../Makefile.package.settings) then
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if (test -e ../Makefile.package.settings) then
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sed -i -e '/^include.*atc.*$/d' ../Makefile.package.settings
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sed -i -e '/^include.*atc.*$/d' ../Makefile.package.settings
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sed -i '4 i include ..\/..\/lib\/atc\/Makefile.lammps' ../Makefile.package.settings
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sed -i -e '4 i include ..\/..\/lib\/atc\/Makefile.lammps' ../Makefile.package.settings
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fi
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fi
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cp fix_atc.h ..
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cp fix_atc.h ..
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@ -14,7 +14,7 @@ if (test $1 = 1) then
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if (test -e ../Makefile.package.settings) then
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if (test -e ../Makefile.package.settings) then
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sed -i -e '/^include.*awpmd.*$/d' ../Makefile.package.settings
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sed -i -e '/^include.*awpmd.*$/d' ../Makefile.package.settings
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sed -i '4 i include ..\/..\/lib\/awpmd\/Makefile.lammps' ../Makefile.package.settings
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sed -i -e '4 i include ..\/..\/lib\/awpmd\/Makefile.lammps' ../Makefile.package.settings
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fi
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fi
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cp atom_vec_wavepacket.cpp ..
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cp atom_vec_wavepacket.cpp ..
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@ -17,7 +17,7 @@ if (test $1 = 1) then
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if (test -e ../Makefile.package.settings) then
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if (test -e ../Makefile.package.settings) then
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sed -i -e '/^include.*cuda.*$/d' ../Makefile.package.settings
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sed -i -e '/^include.*cuda.*$/d' ../Makefile.package.settings
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sed -i '4 i include ..\/..\/lib\/cuda\/Makefile.lammps' ../Makefile.package.settings
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sed -i -e '4 i include ..\/..\/lib\/cuda\/Makefile.lammps' ../Makefile.package.settings
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fi
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fi
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# force rebuild of files with LMP_USER_CUDA switch
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# force rebuild of files with LMP_USER_CUDA switch
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@ -110,20 +110,23 @@ PairReaxC::~PairReaxC()
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{
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{
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if (fix_reax) modify->delete_fix("REAXC");
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if (fix_reax) modify->delete_fix("REAXC");
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Close_Output_Files( system, control, out_control, mpi_data );
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if (setup_flag) {
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Close_Output_Files( system, control, out_control, mpi_data );
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// deallocate reax data-structures
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// deallocate reax data-structures
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if( control->tabulate ) Deallocate_Lookup_Tables( system );
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if( control->tabulate ) Deallocate_Lookup_Tables( system );
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if( control->hbond_cut > 0 ) Delete_List( lists+HBONDS, world );
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if( control->hbond_cut > 0 ) Delete_List( lists+HBONDS, world );
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Delete_List( lists+BONDS, world );
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Delete_List( lists+BONDS, world );
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Delete_List( lists+THREE_BODIES, world );
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Delete_List( lists+THREE_BODIES, world );
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Delete_List( lists+FAR_NBRS, world );
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Delete_List( lists+FAR_NBRS, world );
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// fprintf( stderr, "3\n" );
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// fprintf( stderr, "3\n" );
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DeAllocate_Workspace( control, workspace );
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DeAllocate_System( system );
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DeAllocate_Workspace( control, workspace );
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DeAllocate_System( system );
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}
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//fprintf( stderr, "4\n" );
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//fprintf( stderr, "4\n" );
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memory->destroy( system );
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memory->destroy( system );
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