lammps多库安装

环境

module load intel/oneapi2023.2_noimpi
module load mpi/mpich/4.1.2-icc-oneapi2023.2-ch4

方法1： cmake安装

mkdir build_mpi exec_mpi
cd build_mpi
make -C ../src purge
make -C ../src no-all purge
cmake -DLAMMPS_MACHINE=mpi -DBUILD_MPI=yes -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_C_COMPILER=mpicc -DCMAKE_INSTALL_PREFIX=/APP/u22/x86/lammps/lammps-patch_31May2019/exec_mpi -DCMAKE_Fortran_COMPILER=mpif90 ../cmake -DASPHERE=yes -DBODY=yes -DCLASS2=yes -DCOMPRESS=yes -DCORESHELL=yes -DGRANULAR=yes -DKOKKOS=yes -DKSPACE=yes -DMANYBODY=yes -DMC=yes -DMISC=yes -DMOLECULE=yes -DMPIIO=yes -DPERI=yes -DPOEMS=yes -DPYTHON=yes -DRIGID=yes -DSHOCK=yes -DSNAP=yes -DSPIN=yes -DVORONOI=yes -DUSER-MEAMC=yes -DUSER-MISC=yes -DUSER-OMP=yes -DUSER-REAXC=yes -DUSER-SPH=yes -DUSER-UEF=yes
make
make install

方法2：make安装

cd src
make yes-all
make no-gpu #CPU分区，没有GPU

###报错
../../lib/quip/Makefile.lammps:8: *** Environment variable QUIP_ROOT must be set..  Stop.
make[1]: Leaving directory '/APP/u22/x86/lammps/v2/lammps-31Mar17/src/Obj_mpi'
cd ../lib/quip

git clone --recursive https://github.com/libAtoms/QUIP.git
export QUIP_ARCH=linux_x86_64_ifort_icc
export QUIP_ROOT=/GLOBALFS/nscc-gz_qmo2/lammps/lammps-31Mar17/lib/quip/QUIP
cd QUIP
make config
修改lapack, blacs link:${MKLROOT}/lib/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/libmkl_intel_lp64.a ${MKLROOT}/lib/libmkl_intel_thread.a ${MKLROOT}/lib/libmkl_core.a ${MKLROOT}/lib/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -liomp5 -lpthread -lm -ldl
make libquip
cd ../../../src
make yes-user-quip

#报错
../../lib/kim/Makefile.lammps:21: *** kim-api-build-config utility is not available.  Something is wrong with your KIM API package setup.  Stop

cd ../../lib/kim
wget https://s3.openkim.org/kim-api/kim-api-2.3.0.txz
tar Jxvf kim-api-2.3.0.txz
cd kim-api-2.3.0
mkdir build
cd build
cmake -DLAMMPS_MACHINE=mpi -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_INSTALL_PREFIX=~/lammps/lammps-31Mar17/lib/kim -DCMAKE_Fortran_COMPILER=mpif90 ..
make
make install
mv Makefile.lammps Makefile.lammps.bak
#将下列内容复制为新的Makefile.lammps
ifeq ($(strip $(shell pkg-config --version)),)
  $(error 'pkg-config' not found, but is required to configure the KIM API)
endif
kim_PREFIX  := $(shell cat ../../lib/kim/kim-prefix.txt 2> /dev/null)
kim_PREFIX  := $(if $(kim_PREFIX),$(kim_PREFIX)/lib/pkgconfig,)
kim_PREFIX  := $(if $(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX):$(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX))

# there is no usable libcurl installation
ifeq ($(shell curl-config --version 2> /dev/null),)
kim_SYSINC  := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api 2> /dev/null)
kim_SYSLIB  := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs   libkim-api 2> /dev/null)
else
kim_SYSINC  := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api 2> /dev/null) $(shell curl-config --cflags) -DLMP_KIM_CURL
kim_SYSLIB  := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs   libkim-api 2> /dev/null) $(shell curl-config --libs)
endif

ifeq ($(strip $(kim_SYSINC)),)
  $(error 'pkg-config' could not find an installed KIM API library.)
endif

#报错
Makefile.package.settings:20: ../../lib/meam/Makefile.lammps: No such file or directory
make[1]: *** No rule to make target '../../lib/meam/Makefile.lammps'.  Stop.

cd ../lib/mean
rm *.o
make -f Makefile.ifort

#报错
Makefile.package.settings:18: ../../lib/poems/Makefile.lammps: No such file or directory
make[1]: *** No rule to make target '../../lib/poems/Makefile.lammps'.  Stop.

cd ../lib/poems
rm *.o
make -f Makefile.icc

#报错
Makefile.package.settings:16: ../../lib/reax/Makefile.lammps: No such file or directory
make[1]: *** No rule to make target '../../lib/reax/Makefile.lammps'.  Stop.

cd ../lib/reax
rm *.o
make -f Makefile.ifort

#报错
Makefile.package.settings:13: ../../lib/awpmd/Makefile.lammps: No such file or directory
make[1]: *** No rule to make target '../../lib/awpmd/Makefile.lammps'.  Stop.

cd ../lib/awpmd
rm *.o
make -f Makefile.mpicc

#报错
Makefile.package.settings:12: ../../lib/colvars/Makefile.lammps: No such file or directory
make[1]: *** No rule to make target '../../lib/colvars/Makefile.lammps'.  Stop

cd ../lib/colvars
rm *.o
make -f Makefile.g++

#报错
Makefile.package.settings:11: ../../lib/h5md/Makefile.lammps: No such file or directory
make[1]: *** No rule to make target '../../lib/h5md/Makefile.lammps'.  Stop.

cd ../lib/h5md
module load hdf5/1.14.3-icc-oneapi2023.2-mpich-4.1.2-ch4
vi Makefile
#将h5cc换成h5pcc，HDF5_PATH=/APP/u22/x86/hdf5/1.14.3-icc-oneapi2023.2
rm *.o
make

#报错
Makefile.package.settings:8: ../../lib/qmmm/Makefile.lammps: No such file or directory
make[1]: *** No rule to make target '../../lib/qmmm/Makefile.lammps'.  Stop.

cd ../lib/qmm
rm *.o
make -f Makefile.ifort