diff --git a/src/USER-INTEL/Install.sh b/src/USER-INTEL/Install.sh index 70fc48306a..2193be0097 100644 --- a/src/USER-INTEL/Install.sh +++ b/src/USER-INTEL/Install.sh @@ -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 diff --git a/src/input.cpp b/src/input.cpp index 84248f1ed3..18f9ddf65d 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -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"); } diff --git a/src/integrate.cpp b/src/integrate.cpp index 9197b6acb4..429659b6e1 100644 --- a/src/integrate.cpp +++ b/src/integrate.cpp @@ -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 } /* ---------------------------------------------------------------------- diff --git a/src/lammps.h b/src/lammps.h index 8ff0eca067..998cf3b95f 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -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