Merge pull request #1604 from akohlmey/timeout-for-replica (7ba6b8a0) · Commits · 郑智淋 / lammps

cmake/Modules/Packages/KIM.cmake

+6 −2

Original line number	Diff line number	Diff line
		@@ -20,9 +20,13 @@ if(PKG_KIM)
		message(FATAL_ERROR "Cannot build downloaded KIM-API library with Ninja build tool")
		endif()
		message(STATUS "KIM-API download requested - we will build our own")
		enable_language(C)
		enable_language(Fortran)
		include(CheckLanguage)
		include(ExternalProject)
		enable_language(C)
		check_language(Fortran)
		if(NOT CMAKE_Fortran_COMPILER)
		message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler")
		endif()
		ExternalProject_Add(kim_build
		URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz
		URL_MD5 6ac52e14ef52967fc7858220b208cba5

cmake/Modules/Packages/VORONOI.cmake

+6 −2

Original line number	Diff line number	Diff line
		@@ -18,8 +18,12 @@ if(PKG_VORONOI)
		else()
		set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}")
		endif()
		string(APPEND VORO_BUILD_CFLAGS ${CMAKE_CXX_FLAGS})
		if(APPLE)
		get_filename_component(VORO_CXX ${CMAKE_CXX_COMPILER} NAME_WE)
		set(VORO_BUILD_OPTIONS CXX=${VORO_CXX} CFLAGS=${VORO_BUILD_CFLAGS})
		else()
		set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS})
		endif()

		ExternalProject_Add(voro_build
		URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz

src/KOKKOS/kokkos.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -239,7 +239,7 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		#if defined(MPICH) && defined(MVAPICH2_VERSION)
		char* str;
		cuda_aware_flag = 0;
		if (str = getenv("MV2_ENABLE_CUDA")
		if ((str = getenv("MV2_ENABLE_CUDA")))
		if ((strcmp(str,"1") == 0))
		cuda_aware_flag = 1;

src/REPLICA/temper.cpp

+14 −28

Original line number	Diff line number	Diff line
		@@ -31,6 +31,7 @@
		#include "finish.h"
		#include "timer.h"
		#include "error.h"
		#include "utils.h"

		using namespace LAMMPS_NS;

		@@ -70,6 +71,10 @@ void Temper::command(int narg, char **arg)
		nevery = force->inumeric(FLERR,arg[1]);
		double temp = force->numeric(FLERR,arg[2]);

		// ignore temper command, if walltime limit was already reached

		if (timer->is_timeout()) return;

		for (whichfix = 0; whichfix < modify->nfix; whichfix++)
		if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break;
		if (whichfix == modify->nfix)
		@@ -94,39 +99,18 @@ void Temper::command(int narg, char **arg)
		// fix style must be appropriate for temperature control, i.e. it needs
		// to provide a working Fix::reset_target() and must not change the volume.

		if ((strcmp(modify->fix[whichfix]->style,"nvt") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/asphere") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/asphere/omp") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/body") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/eff") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/intel") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/kk") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/kk/host") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/kk/device") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/omp") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/sphere") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"nvt/sphere/omp") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"langevin") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"langevin/drude") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"langevin/eff") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"gld") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"gle") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"rigid/nvt") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"rigid/nvt/small") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"rigid/nvt/omp") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"rigid/nvt/small/omp") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/berendsen") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/berendsen/cuda") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/csvr") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/csld") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/rescale") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/rescale/cuda") != 0) &&
		(strcmp(modify->fix[whichfix]->style,"temp/rescale/eff") != 0))
		if ((!utils::strmatch(modify->fix[whichfix]->style,"^nvt")) &&
		(!utils::strmatch(modify->fix[whichfix]->style,"^langevin")) &&
		(!utils::strmatch(modify->fix[whichfix]->style,"^gl[de]$")) &&
		(!utils::strmatch(modify->fix[whichfix]->style,"^rigid/nvt")) &&
		(!utils::strmatch(modify->fix[whichfix]->style,"^temp/")))
		error->universe_all(FLERR,"Tempering temperature fix is not supported");

		// setup for long tempering run

		update->whichflag = 1;
		timer->init_timeout();

		update->nsteps = nsteps;
		update->beginstep = update->firststep = update->ntimestep;
		update->endstep = update->laststep = update->firststep + nsteps;
		@@ -233,7 +217,9 @@ void Temper::command(int narg, char **arg)

		// run for nevery timesteps

		timer->init_timeout();
		update->integrate->run(nevery);
		if (timer->is_timeout()) break;

		// compute PE
		// notify compute it will be called at next swap

src/USER-MISC/temper_grem.cpp

+7 −1

Original line number	Diff line number	Diff line
		@@ -71,6 +71,9 @@ void TemperGrem::command(int narg, char **arg)
		nevery = force->inumeric(FLERR,arg[1]);
		double lambda = force->numeric(FLERR,arg[2]);

		// ignore temper command, if walltime limit was already reached
		if (timer->is_timeout()) return;

		// Get and check if gREM fix exists
		for (whichfix = 0; whichfix < modify->nfix; whichfix++)
		if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break;
		@@ -127,6 +130,8 @@ void TemperGrem::command(int narg, char **arg)
		// setup for long tempering run

		update->whichflag = 1;
		timer->init_timeout();

		update->nsteps = nsteps;
		update->beginstep = update->firststep = update->ntimestep;
		update->endstep = update->laststep = update->firststep + nsteps;
		@@ -234,7 +239,9 @@ void TemperGrem::command(int narg, char **arg)

		// run for nevery timesteps

		timer->init_timeout();
		update->integrate->run(nevery);
		if (timer->is_timeout()) break;

		// compute PE
		// notify compute it will be called at next swap
		@@ -242,7 +249,6 @@ void TemperGrem::command(int narg, char **arg)
		pe = pe_compute->compute_scalar();
		pe_compute->addstep(update->ntimestep + nevery);


		// which = which of 2 kinds of swaps to do (0,1)

		if (!ranswap) which = iswap % 2;

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