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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12331 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-08-15 15:29:35 +00:00
parent 6e622a54af
commit f981460023
4 changed files with 11 additions and 72 deletions
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38
src/USER-INTEL/Install.sh
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@ -67,41 +67,3 @@ elif (test $mode = 0) then
touch ../accelerator_intel.h
fi
# step 3: map omp styles that are not in the intel package to intel suffix
#if (test $mode = 0) then
#
# rm -f ../*ompinto_intel*
#
#else
#
# echo " The 'intel' suffix will use the USER-OMP package for all"
# echo " angle, bond, dihedral, kspace, and improper styles:"
# stylelist="pair fix angle bond dihedral improper"
# for header in $stylelist; do
# HEADER=`echo $header | sed 's/\(.*\)/\U\1/'`
# outfile=../$header"_ompinto_intel.h"
# echo " Creating $header style map: $outfile"
# echo -n "// -- Header to map USER-OMP " > $outfile
# echo "styles to the intel suffix" >> $outfile
# echo >> $outfile
# echo "#ifdef "$HEADER"_CLASS" >> $outfile
# grep -h 'Style(' ../$header*_omp.h | grep -v 'charmm/coul/long' | \
# grep -v 'lj/cut' | grep -v 'gayberne' | \
# sed 's/\/omp/\/intel/g' >> $outfile
# echo "#endif" >> $outfile
# done
#
# header="kspace"
# HEADER="KSPACE"
# outfile=../$header"_ompinto_intel.h"
# echo " Creating $header style map: $outfile"
# echo -n "// -- Header to map USER-OMP " > $outfile
# echo "styles to the intel suffix" >> $outfile
# echo >> $outfile
# echo "#ifdef "$HEADER"_CLASS" >> $outfile
# grep -h 'KSpaceStyle(' ../*_omp.h | sed 's/\/omp/\/intel/g' >> $outfile
# echo "#endif" >> $outfile
#
#fi

33
src/input.cpp
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@ -1440,30 +1440,6 @@ void Input::package()
delete [] fixarg;
} else if (strcmp(arg[0],"intel") == 0) {
// add omp package for non-pair routines
/*
char **fixarg = new char*[2+narg];
fixarg[0] = (char *) "package_omp";
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "OMP";
int omp_narg = 3;
if (narg > 1) {
fixarg[3] = arg[1];
omp_narg++;
if (narg > 2)
for (int i = 2; i < narg; i++)
if (strcmp(arg[i],"mixed") == 0) {
fixarg[4] = arg[i];
omp_narg++;
}
}
modify->add_fix(omp_narg,fixarg);
// add intel package for neighbor and pair routines
*/
if (!modify->check_package("Intel"))
error->all(FLERR,
"Package intel command without USER-INTEL package installed");
@ -1476,17 +1452,12 @@ void Input::package()
modify->add_fix(2+narg,fixarg);
delete [] fixarg;
/*
// if running with offload, set run_style to verlet/intel
// set integrator = verlet/intel
// -sf intel does same thing in Update constructor via suffix
#ifdef LMP_INTEL_OFFLOAD
#ifdef __INTEL_OFFLOAD
char *str;
str = (char *) "verlet/intel";
update->create_integrate(1,&str,0);
#endif
#endif
*/
} else error->all(FLERR,"Illegal package command");
}

9
src/integrate.cpp
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@ -53,6 +53,15 @@ void Integrate::init()
else pair_compute_flag = 0;
if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1;
else kspace_compute_flag = 0;
// should add checks:
// for any acceleration package that has its own integrate/minimize
// in case input script has reset the run or minimize style explicitly
// e.g. invalid to have intel pair style with non-intel verlet
// but OK to have intel verlet with non intel pair style (just warn)
// ditto for USER-CUDA and KOKKOS package verlet with their pair, fix, etc
// making these checks would require all the pair, fix, etc styles have
// cuda, kokkos, intel flags
}
/* ----------------------------------------------------------------------

3
src/lammps.h
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@ -47,9 +47,6 @@ class LAMMPS {
int cite_enable; // 1 if generating log.cite, 0 if disabled
class Cuda *cuda; // CUDA accelerator class
//class GPU *gpu; // GPU accelerator class
//class Intel *intel; // Intel accelerator class
//class OMP *omp; // OMP accelerator class
class KokkosLMP *kokkos; // KOKKOS accelerator class
class CiteMe *citeme; // citation info