diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu b/src/MAKE/OPTIONS/Makefile.intel_cpu index 41d0f959feeba082640a3da8aa883421ee786cdd..90dcb3f8fe1b44adbccc14990610d321ac2185b5 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu @@ -8,6 +8,7 @@ SHELL = /bin/sh CC = mpiicpc OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits + -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict \ -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) SHFLAGS = -fPIC diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi index ef514f43c68f4401e62113cfc4c5ff34a7565175..144d28fae26ad644951c9b8d44eece883f9d3948 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi @@ -8,6 +8,7 @@ SHELL = /bin/sh CC = mpiicpc OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits + -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict \ -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) SHFLAGS = -fPIC diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich index e4dc74d79b353d6984b7af74892a9455cbb79b37..102e66f8bb881971dd23904ac99716c8d78b4105 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich @@ -7,7 +7,8 @@ SHELL = /bin/sh # specify flags and libraries needed for your compiler CC = mpicxx -cxx=icc -OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits +OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ + -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict \ -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) SHFLAGS = -fPIC diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi index 457a64b223a1fbd0c4859720ca939d3e99e96d5c..a0dea06aac499f5229c7781a2588681220996656 100644 --- a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi +++ b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi @@ -8,7 +8,8 @@ SHELL = /bin/sh export OMPI_CXX = icc CC = mpicxx -OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits +OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \ + -qopt-zmm-usage=high CCFLAGS = -qopenmp -qno-offload -fno-alias -ansi-alias -restrict \ -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) SHFLAGS = -fPIC diff --git a/src/USER-INTEL/pair_tersoff_intel.cpp b/src/USER-INTEL/pair_tersoff_intel.cpp index 9e0a888638b828c03a64648fe9dd0a7f3180387d..a59fe12f5ba0ffcd9ee96145f37337cd4231e21a 100644 --- a/src/USER-INTEL/pair_tersoff_intel.cpp +++ b/src/USER-INTEL/pair_tersoff_intel.cpp @@ -1372,7 +1372,7 @@ void IntelKernelTersoff<flt_t,acc_t,mic, pack_i>::attractive_vector( fvec vrij_hatx = vrijinv * vdijx; fvec vrij_haty = vrijinv * vdijy; fvec vrij_hatz = vrijinv * vdijz; - fvec rikinv = invsqrt(rsq2); + fvec rikinv = v::invsqrt(rsq2); fvec rik_hatx = rikinv * dikx; fvec rik_haty = rikinv * diky; fvec rik_hatz = rikinv * dikz;