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Merge pull request #3223 from akohlmey/less-fmtlib-warnings

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Reduce excessive warnings from fmtlib and assorted small changes
This commit is contained in:
Axel Kohlmeyer
2022-04-22 15:03:49 -04:00
committed by GitHub
parent aebbd04297 68d1c856b3
commit b40e662b10
35 changed files with 107 additions and 132 deletions
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23
cmake/CMakeLists.txt
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@ -105,8 +105,28 @@ if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
endif()
endif()
# silence excessive warnings for new Intel Compilers
if(CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM")
set(CMAKE_TUNE_DEFAULT "-Wno-tautological-constant-compare")
endif()
# silence excessive warnings for PGI/NVHPC compilers
if((CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "PGI"))
set(CMAKE_TUNE_DEFAULT "-Minform=severe")
endif()
# silence nvcc warnings
if((PKG_KOKKOS) AND (Kokkos_ENABLE_CUDA))
set(CMAKE_TUNE_DEFAULT "${CMAKE_TUNE_DEFAULT} -Xcudafe --diag_suppress=unrecognized_pragma")
endif()
# we require C++11 without extensions. Kokkos requires at least C++14 (currently)
set(CMAKE_CXX_STANDARD 11)
if(NOT CMAKE_CXX_STANDARD)
set(CMAKE_CXX_STANDARD 11)
endif()
if(CMAKE_CXX_STANDARD LESS 11)
message(FATAL_ERROR "C++ standard must be set to at least 11")
endif()
if(PKG_KOKKOS AND (CMAKE_CXX_STANDARD LESS 14))
set(CMAKE_CXX_STANDARD 14)
endif()
@ -468,6 +488,7 @@ set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler and machine
separate_arguments(CMAKE_TUNE_FLAGS)
foreach(_FLAG ${CMAKE_TUNE_FLAGS})
target_compile_options(lammps PRIVATE ${_FLAG})
target_compile_options(lmp PRIVATE ${_FLAG})
endforeach()
########################################################################
# Basic system tests (standard libraries, headers, functions, types) #

4
cmake/Modules/Documentation.cmake
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@ -7,13 +7,13 @@ if(BUILD_DOC)
# Sphinx 3.x requires at least Python 3.5
if(CMAKE_VERSION VERSION_LESS 3.12)
find_package(PythonInterp 3.5 REQUIRED)
set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv -p ${PYTHON_EXECUTABLE})
set(VIRTUALENV ${PYTHON_EXECUTABLE} -m venv)
else()
find_package(Python3 REQUIRED COMPONENTS Interpreter)
if(Python3_VERSION VERSION_LESS 3.5)
message(FATAL_ERROR "Python 3.5 and up is required to build the HTML documentation")
endif()
set(VIRTUALENV ${Python3_EXECUTABLE} -m virtualenv -p ${Python3_EXECUTABLE})
set(VIRTUALENV ${Python3_EXECUTABLE} -m venv)
endif()
find_package(Doxygen 1.8.10 REQUIRED)

4
cmake/Modules/Packages/COLVARS.cmake
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@ -19,6 +19,10 @@ endif()
add_library(colvars STATIC ${COLVARS_SOURCES})
target_compile_definitions(colvars PRIVATE -DCOLVARS_LAMMPS)
separate_arguments(CMAKE_TUNE_FLAGS)
foreach(_FLAG ${CMAKE_TUNE_FLAGS})
target_compile_options(colvars PRIVATE ${_FLAG})
endforeach()
set_target_properties(colvars PROPERTIES OUTPUT_NAME lammps_colvars${LAMMPS_MACHINE})
target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
# The line below is needed to locate math_eigen_impl.h

2
cmake/Modules/Packages/MACHDYN.cmake
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@ -36,3 +36,5 @@ endif()
if((CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR (CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC"))
target_compile_definitions(lammps PRIVATE -DEIGEN_DONT_VECTORIZE)
endif()
target_compile_definitions(lammps PRIVATE -DEIGEN_NO_CUDA)

4
cmake/presets/kokkos-cuda.cmake
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@ -5,7 +5,5 @@ set(PKG_KOKKOS ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE)
set(Kokkos_ENABLE_CUDA ON CACHE BOOL "" FORCE)
set(Kokkos_ARCH_MAXWELL50 on CACHE BOOL "" FORCE)
set(Kokkos_ARCH_PASCAL60 ON CACHE BOOL "" FORCE)
set(BUILD_OMP ON CACHE BOOL "" FORCE)
get_filename_component(NVCC_WRAPPER_CMD ${CMAKE_CURRENT_SOURCE_DIR}/../lib/kokkos/bin/nvcc_wrapper ABSOLUTE)
set(CMAKE_CXX_COMPILER ${NVCC_WRAPPER_CMD} CACHE FILEPATH "" FORCE)

2
cmake/presets/pgi.cmake
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@ -1,4 +1,4 @@
# preset that will enable clang/clang++ with support for MPI and OpenMP (on Linux boxes)
# preset that will enable PGI (Nvidia) compilers with support for MPI and OpenMP (on Linux boxes)
set(CMAKE_CXX_COMPILER "pgc++" CACHE STRING "" FORCE)
set(CMAKE_C_COMPILER "pgcc" CACHE STRING "" FORCE)

13
doc/Makefile
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@ -14,23 +14,22 @@ ANCHORCHECK = $(VENV)/bin/rst_anchor_check
SPHINXCONFIG = $(BUILDDIR)/utils/sphinx-config
MATHJAX = $(SPHINXCONFIG)/_static/mathjax
PYTHON = $(shell which python3)
DOXYGEN = $(shell which doxygen)
VIRTUALENV = virtualenv
PYTHON = $(word 3,$(shell type python3))
DOXYGEN = $(word 3,$(shell type doxygen))
HAS_PYTHON3 = NO
HAS_DOXYGEN = NO
HAS_PDFLATEX = NO
ifeq ($(shell which python3 >/dev/null 2>&1; echo $$?), 0)
ifeq ($(shell type python3 >/dev/null 2>&1; echo $$?), 0)
HAS_PYTHON3 = YES
endif
ifeq ($(shell which doxygen >/dev/null 2>&1; echo $$?), 0)
ifeq ($(shell type doxygen >/dev/null 2>&1; echo $$?), 0)
HAS_DOXYGEN = YES
endif
ifeq ($(shell which pdflatex >/dev/null 2>&1; echo $$?), 0)
ifeq ($(shell which latexmk >/dev/null 2>&1; echo $$?), 0)
ifeq ($(shell type pdflatex >/dev/null 2>&1; echo $$?), 0)
ifeq ($(shell type latexmk >/dev/null 2>&1; echo $$?), 0)
HAS_PDFLATEX = YES
endif
endif

7
doc/src/compute_rigid_local.rst
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@ -127,19 +127,16 @@ The *vx*, *vy*, *vz*, *fx*, *fy*, *fz* attributes are components of
the COM velocity and force on the COM of the body.
The *omegax*, *omegay*, and *omegaz* attributes are the angular
velocity components of the body around its COM.
velocity components of the body in the system frame around its COM.
The *angmomx*, *angmomy*, and *angmomz* attributes are the angular
momentum components of the body around its COM.
momentum components of the body in the system frame around its COM.
The *quatw*, *quati*, *quatj*, and *quatk* attributes are the
components of the 4-vector quaternion representing the orientation of
the rigid body. See the :doc:`set <set>` command for an explanation of
the quaternion vector.
The *angmomx*, *angmomy*, and *angmomz* attributes are the angular
momentum components of the body around its COM.
The *tqx*, *tqy*, *tqz* attributes are components of the torque acting
on the body around its COM.

2
doc/src/fix_ttm.rst
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@ -217,7 +217,7 @@ units used.
.. note::
The electronic temperature at each grid point must be a non-zero
positive value, both initially, and as the temperature evovles over
positive value, both initially, and as the temperature evolves over
time. Thus you must use either the *set* or *infile* keyword or be
restarting a simulation that used this fix previously.

2
doc/src/thermo_modify.rst
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@ -252,6 +252,6 @@ flush = no, and temp/press = compute IDs defined by thermo_style.
The defaults for the line and format options depend on the thermo style.
For styles "one" and "custom", the line and format defaults are "one",
"%10d", and "%12.8g". For style "multi", the line and format defaults
"%10d", and "%14.8g". For style "multi", the line and format defaults
are "multi", "%14d", and "%14.4f". For style "yaml", the line and format
defaults are "%d" and "%.15g".

2
doc/src/thermo_style.rst
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@ -10,7 +10,7 @@ Syntax
thermo_style style args
* style = *one* or *multi* *yaml* or *custom*
* style = *one* or *multi* or *yaml* or *custom*
* args = list of arguments for a particular style
.. parsed-literal::

1
doc/utils/requirements.txt
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@ -6,3 +6,4 @@ breathe
Pygments
six
pyyaml
wheel

2
src/BPM/atom_vec_bpm_sphere.h
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@ -45,7 +45,7 @@ class AtomVecBPMSphere : public AtomVec {
int **nspecial;
double *radius, *rmass;
double **omega, **torque, **quat;
double **omega, **quat;
int any_bond_negative;
int bond_per_atom;

8
src/BPM/pair_bpm_spring.cpp
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@ -253,13 +253,13 @@ void PairBPMSpring::read_restart(FILE *fp)
int me = comm->me;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
if (me == 0) fread(&setflag[i][j], sizeof(int), 1, fp);
if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world);
if (setflag[i][j]) {
if (me == 0) {
fread(&k[i][j], sizeof(double), 1, fp);
fread(&cut[i][j], sizeof(double), 1, fp);
fread(&gamma[i][j], sizeof(double), 1, fp);
utils::sfread(FLERR, &k[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
utils::sfread(FLERR, &gamma[i][j], sizeof(double), 1, fp, nullptr, error);
}
MPI_Bcast(&k[i][j], 1, MPI_DOUBLE, 0, world);
MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);

95
src/EXTRA-PAIR/pair_coul_slater_long.cpp
View File

@ -45,7 +45,6 @@ using namespace LAMMPS_NS;
PairCoulSlaterLong::PairCoulSlaterLong(LAMMPS *lmp) : Pair(lmp)
{
ewaldflag = pppmflag = 1;
//ftable = nullptr;
qdist = 0.0;
}
@ -117,7 +116,6 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
if (rsq < cut_coulsq) {
r2inv = 1.0/rsq;
// if (!ncoultablebits || rsq <= tabinnersq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
@ -127,22 +125,6 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
prefactor = qqrd2e * scale[itype][jtype] * qtmp*q[j]/r;
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
/*
} else {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = scale[itype][jtype] * qtmp*q[j] * table;
if (factor_coul < 1.0) {
table = ctable[itable] + fraction*dctable[itable];
prefactor = scale[itype][jtype] * qtmp*q[j] * table;
forcecoul -= (1.0-factor_coul)*prefactor;
}
}
*/
fpair = forcecoul * r2inv;
@ -156,14 +138,7 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
}
if (eflag) {
// if (!ncoultablebits || rsq <= tabinnersq)
ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
/*
else {
table = etable[itable] + fraction*detable[itable];
ecoul = scale[itype][jtype] * qtmp*q[j] * table;
}
*/
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
}
@ -296,10 +271,10 @@ void PairCoulSlaterLong::read_restart(FILE *fp)
int me = comm->me;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
if (me == 0) utils::sfread(FLERR, &setflag[i][j],sizeof(int),1,fp, nullptr, error);
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
if (setflag[i][j]) {
if (me == 0) fread(&scale[i][j],sizeof(double),1,fp);
if (me == 0) utils::sfread(FLERR, &scale[i][j],sizeof(double),1,fp, nullptr, error);
MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world);
}
}
@ -315,8 +290,6 @@ void PairCoulSlaterLong::write_restart_settings(FILE *fp)
fwrite(&lamda,sizeof(double),1,fp);
fwrite(&offset_flag,sizeof(int),1,fp);
fwrite(&mix_flag,sizeof(int),1,fp);
//fwrite(&ncoultablebits,sizeof(int),1,fp);
//fwrite(&tabinner,sizeof(double),1,fp);
}
/* ----------------------------------------------------------------------
@ -326,71 +299,39 @@ void PairCoulSlaterLong::write_restart_settings(FILE *fp)
void PairCoulSlaterLong::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
fread(&cut_coul,sizeof(double),1,fp);
fread(&lamda,sizeof(double),1,fp);
fread(&offset_flag,sizeof(int),1,fp);
fread(&mix_flag,sizeof(int),1,fp);
//fread(&ncoultablebits,sizeof(int),1,fp);
//fread(&tabinner,sizeof(double),1,fp);
utils::sfread(FLERR, &cut_coul,sizeof(double),1,fp,nullptr,error);
utils::sfread(FLERR, &lamda,sizeof(double),1,fp,nullptr,error);
utils::sfread(FLERR, &offset_flag,sizeof(int),1,fp,nullptr,error);
utils::sfread(FLERR, &mix_flag,sizeof(int),1,fp,nullptr,error);
}
MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
MPI_Bcast(&lamda,1,MPI_DOUBLE,0,world);
MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
//MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world);
//MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world);
}
/* ---------------------------------------------------------------------- */
double PairCoulSlaterLong::single(int i, int j, int /*itype*/, int /*jtype*/,
double rsq,
double factor_coul, double /*factor_lj*/,
double &fforce)
double PairCoulSlaterLong::single(int i, int j, int /*itype*/, int /*jtype*/, double rsq,
double factor_coul, double /*factor_lj*/, double &fforce)
{
double r2inv,r,grij,expm2,t,erfc,prefactor;
double slater_term;
// double fraction,table;
double forcecoul,phicoul;
// int itable;
r2inv = 1.0/rsq;
// if (!ncoultablebits || rsq <= tabinnersq) {
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda)));
prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r;
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
/*
} else {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = atom->q[i]*atom->q[j] * table;
if (factor_coul < 1.0) {
table = ctable[itable] + fraction*dctable[itable];
prefactor = atom->q[i]*atom->q[j] * table;
forcecoul -= (1.0-factor_coul)*prefactor;
}
}
*/
r = sqrt(rsq);
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
slater_term = exp(-2*r/lamda)*(1 + (2*r/lamda*(1+r/lamda)));
prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r;
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
fforce = forcecoul * r2inv;
// if (!ncoultablebits || rsq <= tabinnersq)
phicoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
/*
else {
table = etable[itable] + fraction*detable[itable];
phicoul = atom->q[i]*atom->q[j] * table;
}
*/
phicoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
return phicoul;

1
src/EXTRA-PAIR/pair_coul_slater_long.h
View File

@ -43,7 +43,6 @@ class PairCoulSlaterLong : public Pair {
protected:
double cut_coul, cut_coulsq, qdist;
double lamda;
//double *cut_respa;
double g_ewald;
double **scale;

18
src/EXTRA-PAIR/pair_wf_cut.cpp
View File

@ -294,15 +294,15 @@ void PairWFCut::read_restart(FILE *fp)
int me = comm->me;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
if (me == 0) utils::sfread(FLERR, &setflag[i][j],sizeof(int),1,fp, nullptr, error);
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
if (setflag[i][j]) {
if (me == 0) {
fread(&epsilon[i][j],sizeof(double),1,fp);
fread(&sigma[i][j],sizeof(double),1,fp);
fread(&nu[i][j],sizeof(int),1,fp);
fread(&mu[i][j],sizeof(int),1,fp);
fread(&cut[i][j],sizeof(double),1,fp);
utils::sfread(FLERR, &epsilon[i][j],sizeof(double),1,fp, nullptr, error);
utils::sfread(FLERR, &sigma[i][j],sizeof(double),1,fp, nullptr, error);
utils::sfread(FLERR, &nu[i][j],sizeof(int),1,fp, nullptr, error);
utils::sfread(FLERR, &mu[i][j],sizeof(int),1,fp, nullptr, error);
utils::sfread(FLERR, &cut[i][j],sizeof(double),1,fp, nullptr, error);
}
MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
@ -331,9 +331,9 @@ void PairWFCut::write_restart_settings(FILE *fp)
void PairWFCut::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
fread(&cut_global,sizeof(double),1,fp);
fread(&offset_flag,sizeof(int),1,fp);
fread(&mix_flag,sizeof(int),1,fp);
utils::sfread(FLERR, &cut_global,sizeof(double),1,fp,nullptr,error);
utils::sfread(FLERR, &offset_flag,sizeof(int),1,fp,nullptr,error);
utils::sfread(FLERR, &mix_flag,sizeof(int),1,fp,nullptr,error);
}
MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
MPI_Bcast(&offset_flag,1,MPI_INT,0,world);

2
src/MAKE/MACHINES/Makefile.summit_kokkos
View File

@ -9,7 +9,7 @@ SHELL = /bin/sh
KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
CC = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
CCFLAGS = -g -O3 -DNDEBUG
CCFLAGS = -g -O3 -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma
SHFLAGS = -fPIC
DEPFLAGS = -M

4
src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
View File

@ -10,7 +10,7 @@ KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
export MPICH_CXX = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
CC = mpicxx
CCFLAGS = -g -O3 -DNDEBUG
CCFLAGS = -g -O3 -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma
SHFLAGS = -fPIC
DEPFLAGS = -M
@ -55,7 +55,7 @@ MPI_LIB =
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_CUFFT
FFT_INC = -DFFT_CUFFT
FFT_PATH =
FFT_LIB = -lcufft

1
src/ML-SNAP/pair_snap.cpp
View File

@ -703,7 +703,6 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
if (keywd == "rinner") {
keyval = words[iword];
for (int ielem = 0; ielem < nelements; ielem++) {
printf("rinnerelem = %p ielem = %d nelements = %d iword = %d nwords = %d\n",rinnerelem, ielem, nelements, iword, nwords);
rinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
iword++;
}

2
src/fix_bond_history.h
View File

@ -41,7 +41,7 @@ class FixBondHistory : public Fix {
double memory_usage() override;
void write_restart(FILE *fp) override;
void restart(char *buf) override;
void set_arrays(int);
void set_arrays(int) override;
void update_atom_value(int, int, int, double);
double get_atom_value(int, int, int);

4
src/fmt/core.h
View File

@ -429,7 +429,9 @@ template <typename T> inline auto convert_for_visit(T) -> monostate {
template <typename Int>
FMT_CONSTEXPR auto to_unsigned(Int value) ->
typename std::make_unsigned<Int>::type {
FMT_ASSERT(value >= 0, "negative value");
// LAMMPS CUSTOMIZATION
// FMT_ASSERT(value >= 0, "negative value");
// END LAMMPS CUSTOMIZATION
return static_cast<typename std::make_unsigned<Int>::type>(value);
}

2
tools/singularity/ubuntu16.04.def
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@ -14,7 +14,7 @@ From: ubuntu:16.04
libfftw3-dev libjpeg-dev libpng12-dev libblas-dev liblapack-dev \
python-dev libeigen3-dev libgsl-dev libopenblas-dev libreadline-dev \
virtualenv python3-dev python3-pip python3-pkg-resources \
python3-setuptools python3-virtualenv \
python3-setuptools python3-virtualenv python3-venv \
enchant
# create missing readline pkgconfig file

2
tools/singularity/ubuntu18.04.def
View File

@ -107,7 +107,7 @@ From: ubuntu:18.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

2
tools/singularity/ubuntu18.04_amd_rocm.def
View File

@ -137,7 +137,7 @@ From: ubuntu:18.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

2
tools/singularity/ubuntu18.04_gpu.def
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@ -174,7 +174,7 @@ From: ubuntu:18.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

2
tools/singularity/ubuntu18.04_intel_opencl.def
View File

@ -108,7 +108,7 @@ From: ubuntu:18.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

2
tools/singularity/ubuntu18.04_nvidia.def
View File

@ -107,7 +107,7 @@ From: nvidia/cuda:11.4.2-devel-ubuntu18.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04.def
View File

@ -52,6 +52,7 @@ From: ubuntu:20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
texlive \
@ -101,7 +102,7 @@ From: ubuntu:20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04_amd_rocm.def
View File

@ -82,6 +82,7 @@ From: ubuntu:20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
vim-nox \
@ -122,7 +123,7 @@ From: ubuntu:20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04_gpu.def
View File

@ -87,6 +87,7 @@ From: ubuntu:20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
vim-nox \
@ -160,7 +161,7 @@ From: ubuntu:20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04_intel_opencl.def
View File

@ -52,6 +52,7 @@ From: ubuntu:20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
vim-nox \
@ -100,7 +101,7 @@ From: ubuntu:20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04_nvidia.def
View File

@ -55,6 +55,7 @@ From: nvidia/cuda:11.4.2-devel-ubuntu20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
vim-nox \
@ -102,7 +103,7 @@ From: nvidia/cuda:11.4.2-devel-ubuntu20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

3
tools/singularity/ubuntu20.04_oneapi.def
View File

@ -51,6 +51,7 @@ From: ubuntu:20.04
python3-pkg-resources \
python3-setuptools \
python3-virtualenv \
python3-venv \
rsync \
ssh \
texlive \
@ -139,7 +140,7 @@ From: ubuntu:20.04
# Plumed
###########################################################################
export PLUMED_PKG_VERSION=2.7.3
export PLUMED_PKG_VERSION=2.7.4
mkdir plumed
cd plumed

6
unittest/CMakeLists.txt
View File

@ -20,6 +20,12 @@ add_library(GTest::GMock ALIAS gmock)
add_library(GTest::GTestMain ALIAS gtest_main)
add_library(GTest::GMockMain ALIAS gmock_main)
# import
foreach(_FLAG ${CMAKE_TUNE_FLAGS})
add_compile_options(${_FLAG})
endforeach()
########################################
# General tests using the LAMMPS executable itself
########################################