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Merge pull request #1504 from akohlmey/collected-small-fixes 

Collected small bugfixes and changes
This commit is contained in:
Axel Kohlmeyer 2019-06-11 20:20:19 -04:00 committed by GitHub
parent 1c1491eebf fd592d510f
commit 0b25d2feef
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GPG Key ID: 4AEE18F83AFDEB23
4 changed files with 11 additions and 13 deletions
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7
cmake/CMakeLists.txt
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@ -33,7 +33,6 @@ include(LAMMPSUtils)
get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION) get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION)
include(PreventInSourceBuilds) include(PreventInSourceBuilds)
if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
@ -51,6 +50,7 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR})
# these need ot be done early (before further tests). # these need ot be done early (before further tests).
##################################################################### #####################################################################
include(CheckCCompilerFlag) include(CheckCCompilerFlag)
include(CheckIncludeFileCXX)
if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel")
set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")
@ -186,10 +186,6 @@ if(LAMMPS_EXCEPTIONS)
set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS") set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS")
endif() endif()
option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
# "hard" dependencies between packages resulting # "hard" dependencies between packages resulting
# in an error instead of skipping over files # in an error instead of skipping over files
pkg_depends(MPIIO MPI) pkg_depends(MPIIO MPI)
@ -198,7 +194,6 @@ pkg_depends(USER-LB MPI)
pkg_depends(USER-PHONON KSPACE) pkg_depends(USER-PHONON KSPACE)
pkg_depends(USER-SCAFACOS MPI) pkg_depends(USER-SCAFACOS MPI)
include(CheckIncludeFileCXX)
find_package(OpenMP QUIET) find_package(OpenMP QUIET)
# TODO: this is a temporary workaround until a better solution is found. AK 2019-05-30 # TODO: this is a temporary workaround until a better solution is found. AK 2019-05-30

1
cmake/Modules/Packages/USER-INTEL.cmake
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@ -1,5 +1,4 @@
if(PKG_USER-INTEL) if(PKG_USER-INTEL)
include(CheckIncludeFile)
check_include_file_cxx(immintrin.h FOUND_IMMINTRIN) check_include_file_cxx(immintrin.h FOUND_IMMINTRIN)
if(NOT FOUND_IMMINTRIN) if(NOT FOUND_IMMINTRIN)
message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it") message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it")

8
src/info.cpp
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@ -67,7 +67,7 @@
namespace LAMMPS_NS { namespace LAMMPS_NS {
// same as in variable.cpp // same as in variable.cpp
enum {INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV, enum {INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,PYTHON}; SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,VECTOR,PYTHON,INTERNAL};
enum {COMPUTES=1<<0, enum {COMPUTES=1<<0,
DUMPS=1<<1, DUMPS=1<<1,
@ -106,7 +106,7 @@ static const int STYLES = ATOM_STYLES | INTEGRATE_STYLES | MINIMIZE_STYLES
static const char *varstyles[] = { static const char *varstyles[] = {
"index", "loop", "world", "universe", "uloop", "string", "getenv", "index", "loop", "world", "universe", "uloop", "string", "getenv",
"file", "atomfile", "format", "equal", "atom", "python", "(unknown)"}; "file", "atomfile", "format", "equal", "atom", "vector", "python", "internal", "(unknown)"};
static const char *mapstyles[] = { "none", "array", "hash" }; static const char *mapstyles[] = { "none", "array", "hash" };
@ -599,6 +599,10 @@ void Info::command(int narg, char **arg)
int ndata = 1; int ndata = 1;
fprintf(out,"Variable[%3d]: %-10s, style = %-10s, def =", fprintf(out,"Variable[%3d]: %-10s, style = %-10s, def =",
i,names[i],varstyles[style[i]]); i,names[i],varstyles[style[i]]);
if (style[i] == INTERNAL) {
fprintf(out,"%g\n",input->variable->dvalue[i]);
continue;
}
if ((style[i] != LOOP) && (style[i] != ULOOP)) if ((style[i] != LOOP) && (style[i] != ULOOP))
ndata = input->variable->num[i]; ndata = input->variable->num[i];
for (int j=0; j < ndata; ++j) for (int j=0; j < ndata; ++j)

8
src/variable.cpp
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@ -288,11 +288,11 @@ void Variable::set(int narg, char **arg)
int maxcopy = strlen(arg[2]) + 1; int maxcopy = strlen(arg[2]) + 1;
int maxwork = maxcopy; int maxwork = maxcopy;
char *scopy = new char[maxcopy]; char *scopy = (char *) memory->smalloc(maxcopy,"var:string/copy");
char *work = new char[maxwork]; char *work = (char *) memory->smalloc(maxwork,"var:string/work");
strcpy(scopy,arg[2]); strcpy(scopy,arg[2]);
input->substitute(scopy,work,maxcopy,maxwork,1); input->substitute(scopy,work,maxcopy,maxwork,1);
delete [] work; memory->sfree(work);
int ivar = find(arg[0]); int ivar = find(arg[0]);
if (ivar >= 0) { if (ivar >= 0) {
@ -310,7 +310,7 @@ void Variable::set(int narg, char **arg)
data[nvar] = new char*[num[nvar]]; data[nvar] = new char*[num[nvar]];
copy(1,&scopy,data[nvar]); copy(1,&scopy,data[nvar]);
} }
delete [] scopy; memory->sfree(scopy);
// GETENV // GETENV
// remove pre-existing var if also style GETENV (allows it to be reset) // remove pre-existing var if also style GETENV (allows it to be reset)