Unverified Commit 16bf916d authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1616 from akohlmey/fixes-for-stable 

Collected small fixes for stable release
parents 3a4bce1e 58d27403

cmake/CMakeLists.txt

+26 −4
Original line number Diff line number Diff line
@@ -133,6 +133,24 @@ foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) 
  option(PKG_${PKG} "Build ${PKG} Package" OFF)

endforeach()



######################################################

# download and unpack support binaries for compilation

# of windows binaries.

######################################################

if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")

  set(LAMMPS_THIRDPARTY_URL "http://download.lammps.org/thirdparty")

  file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz"

          EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d)

  execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

  if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86")

    set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win32/libOpenCL.dll")

  elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64")

    set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win64/libOpenCL.dll")

  endif()

  set(OpenCL_INCLUDE_DIR "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/include")

endif()



######################################################

######################################################

# packages with special compiler needs or external libs

######################################################
@@ -148,6 +166,7 @@ if(PKG_USER-ADIOS) 
endif()



# do MPI detection after language activation, if MPI for these language is required

set(MPI_CXX_SKIP_MPICXX TRUE)

find_package(MPI QUIET)

option(BUILD_MPI "Build MPI version" ${MPI_FOUND})

if(BUILD_MPI)
@@ -175,12 +194,14 @@ add_definitions(-DLAMMPS_${LAMMPS_SIZES}) 
set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_${LAMMPS_SIZES}")



# posix_memalign is not available on Windows

if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")

if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")

  set(LAMMPS_MEMALIGN "0" CACHE STRING "posix_memalign() is not available on Windows" FORCE)

else()

  set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Set to 0 to disable")

endif()

if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0")

  add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})

endif()

endif()



option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)

if(LAMMPS_EXCEPTIONS)
@@ -229,6 +250,7 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) 
    enable_language(Fortran)

    file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF])

    add_library(linalg STATIC ${LAPACK_SOURCES})

    set(BLAS_LIBRARIES linalg)

    set(LAPACK_LIBRARIES linalg)

  else()

    list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES})

cmake/presets/mingw-cross.cmake

+6 −4
Original line number Diff line number Diff line
@@ -3,9 +3,9 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU 
                 REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI USER-ATC USER-AWPMD

                 USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION

                 USER-DPD USER-DRUDE USER-EFF USER-FEP USER-INTEL USER-MANIFOLD

                 USER-MEAMC USER-MESO USER-MISC USER-MOFFF USER-MOLFILE USER-OMP

                 USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD USER-SMD

                 USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF)

                 USER-MEAMC USER-MESO USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE

                 USER-OMP USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD

                 USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF)



foreach(PKG ${WIN_PACKAGES})

  set(PKG_${PKG} ON CACHE BOOL "" FORCE)
@@ -13,5 +13,7 @@ endforeach() 


set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)

set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)

set(WITH_GZIP ON CACHE BOOL "" FORCE)

set(WITH_FFMPEG ON CACHE BOOL "" FORCE)

set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)

set(INTEL_LRT_MODE "none" CACHE STRING "" FORCE)
 
set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer")

lib/kim/Install.py

+1 −1
Original line number Diff line number Diff line
@@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py', 
# settings



thisdir = fullpath('.')

version = "kim-api-2.1.1"

version = "kim-api-2.1.2"



# help message

src/USER-INTEL/verlet_lrt_intel.cpp

+4 −2
Original line number Diff line number Diff line
@@ -102,18 +102,20 @@ void VerletLRTIntel::setup(int flag) 
  }



  #if defined(_LMP_INTEL_LRT_PTHREAD)

  #if defined(__linux)

  if (comm->me == 0) {

    cpu_set_t cpuset;

    sched_getaffinity(0, sizeof(cpuset), &cpuset);

    int my_cpu_count = CPU_COUNT(&cpuset);

    if (my_cpu_count < comm->nthreads + 1) {

      char str[128];

      sprintf(str,"Using %d threads per MPI, but only %d core(s) allocated"

                  " per MPI",

      sprintf(str,"Using %d threads per MPI rank, but only %d core(s)"

                  " allocated for each MPI rank",

              comm->nthreads + 1, my_cpu_count);

      error->warning(FLERR, str);

    }

  }

  #endif



  _kspace_ready = 0;

  _kspace_done = 0;

src/info.cpp

+1 −1
Original line number Diff line number Diff line
@@ -60,7 +60,7 @@ 
#include <sys/utsname.h>

#endif



#if defined __linux

#if defined(__linux)

#include <malloc.h>

#endif

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