Hello all,
I was trying to install recent stable version of LAMMPS 29Sept21 on Summit-OLCF.
https://docs.olcf.ornl.gov/systems/summit_user_guide.html?highlight=charge%20queue#system-overview
Operating system
$ uname -r
4.18.0-193.46.1.el8_2.ppc64le
$ lsb_release -a
LSB Version: :core-4.1-noarch:core-4.1-ppc64le
Distributor ID: RedHatEnterprise
Description: Red Hat Enterprise Linux release 8.2 (Ootpa)
Release: 8.2
Codename: Ootpa
cmake
cmake --version
cmake version 3.20.2
CMake suite maintained and supported by Kitware (kitware.com/cmake).
Kokkos_ARCH_VOLTA70 - NVIDIA_VOLTA70 GPUS ARC
nvcc --version
nvcc: NVIDIA (R) Cuda compiler driver
Copyright (c) 2005-2020 NVIDIA Corporation
Built on Wed_Jul_22_19:08:50_PDT_2020
Cuda compilation tools, release 11.0, V11.0.221
Build cuda_11.0_bu.TC445_37.28845127_0
gcc --version
gcc (GCC) 9.3.0
Copyright (C) 2019 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
installation file will have following packages
module load gcc/9.3.0 cmake cuda fftw git kokkos/3.4.00-cudalambda
module load netlib-lapack
export CC=$(which gcc)
export CXX=$(which g++)
cmake -DBUILD_MPI=yes -DBUILD_OMP=yes -DBUILD_LIBS=yes -DBUILD_SHARED_LIBS=yes -DFFT=KISS -DCMAKE_C_COMPILER=$(which gcc) -DCMAKE_CXX_COMPILER=~/lammps/lib/kokkos/bin/nvcc_wrapper -DWITH_PNG=no -DWITH_JPEG=no -DPKG_CLASS2=yes -DPKG_GRANULAR=yes -DPKG_KOKKOS=yes -DPKG_KSPACE=yes -DPKG_MANYBODY=yes -DPKG_MC=yes -DPKG_MISC=yes -DPKG_MOLECULE=yes -DPKG_PYTHON=yes -DPKG_QEQ=yes -DPKG_RIGID=yes -DPKG_ATC=yes -DPKG_REAXFF=yes -DPKG_EXTRA-COMPUTE=yes -DPKG_EXTRA-DUMP=yes -DPKG_EXTRA-FIX=yes -DPKG_EXTRA-MOLECULE=yes -DPKG_EXTRA-PAIR=yes -DKokkos_CXX_STANDARD=14 -DKokkos_ENABLE_OPENMP=yes -DKokkos_ENABLE_CUDA=yes -DKokkos_ARCH_POWER9=ON -DKokkos_ARCH_VOLTA70=ON ../cmake
cmake --build .
However, I was getting lot of errors with ATC package
...
/lammps/lib/atc/PerAtomQuantity.h(502): warning: overloaded virtual function "ATC::MatrixDependencyManager<T, U>::operator-= [with T=ATC_matrix::DenseMatrix, U=int]" is only partially overridden in class "ATC::ProtectedAtomQuantity<int>"
detected during instantiation of class "ATC::ProtectedAtomQuantity<T> [with T=int]"
/lammps/lib/atc/PerAtomQuantity.h(887): warning: overloaded virtual function "ATC::MatrixDependencyManager<T, U>::operator= [with T=ATC_matrix::DiagonalMatrix, U=double]" is only partially overridden in class "ATC::PerAtomDiagonalMatrix<double>"
detected during:
instantiation of class "ATC::PerAtomDiagonalMatrix<T> [with T=double]"
(1019): here
instantiation of class "ATC::AtcAtomDiagonalMatrix<T> [with T=double]"
(1052): here
instantiation of class "ATC::ProtectedAtomDiagonalMatrix<T> [with T=double]"
/lammps/lib/atc/PerAtomQuantity.h(887): warning: overloaded virtual function "ATC::MatrixDependencyManager<T, U>::operator+= [with T=ATC_matrix::DiagonalMatrix, U=double]" is only partially overridden in class "ATC::PerAtomDiagonalMatrix<double>"
detected during:
instantiation of class "ATC::PerAtomDiagonalMatrix<T> [with T=double]"
(1019): here
instantiation of class "ATC::AtcAtomDiagonalMatrix<T> [with T=double]"
(1052): here
instantiation of class "ATC::ProtectedAtomDiagonalMatrix<T> [with T=double]"
Is there anything wrong with install script?