From 07ddb5e62cf6a2d2e4d7557ffc90d9c2a4b402ca Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Mon, 15 Jan 2018 23:54:48 -0800 Subject: [PATCH] USER-INTEL: Adding compiler flag and small fix to tersoff/intel for 2018u1 compilers. --- src/MAKE/OPTIONS/Makefile.intel_cpu | 1 + src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi | 1 + src/MAKE/OPTIONS/Makefile.intel_cpu_mpich | 3 ++- src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi | 3 ++- src/USER-INTEL/pair_tersoff_intel.cpp | 2 +- 5 files changed, 7 insertions(+), 3 deletions(-) diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu b/src/MAKE/OPTIONS/Makefile.intel_cpu index 41d0f959fe..90dcb3f8fe 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 ef514f43c6..144d28fae2 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 e4dc74d79b..102e66f8bb 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 457a64b223..a0dea06aac 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 9e0a888638..a59fe12f5b 100644 --- a/src/USER-INTEL/pair_tersoff_intel.cpp +++ b/src/USER-INTEL/pair_tersoff_intel.cpp @@ -1372,7 +1372,7 @@ void IntelKernelTersoff::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;