diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f9acc29dfa..bf57398c71 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -941,7 +941,7 @@ endforeach() string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE) get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS) include(FeatureSummary) -feature_summary(DEFAULT_DESCRIPTION WHAT PACKAGES_FOUND) +feature_summary(DESCRIPTION "The following packages have been found:" WHAT PACKAGES_FOUND) message(STATUS "<<< Build configuration >>> Build type ${CMAKE_BUILD_TYPE} Install path ${CMAKE_INSTALL_PREFIX} diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt index 3230507dc3..5365610d64 100644 --- a/doc/src/dump_modify.txt +++ b/doc/src/dump_modify.txt @@ -486,7 +486,7 @@ to respond to the call from the dump command, and update the appropriate reference positions. This is done be defining an "atom-style variable"_variable.html, {check} in this example, which calculates a Boolean value (0 or 1) for each atom, based on the same -criterion used by dump_modify thresh. +criterion used by dump_modify thresh. See the "compute displace/atom"_compute_displace_atom.html command for more details, including an example of how to produce output that @@ -600,13 +600,13 @@ included.) region foo sphere 10 20 10 15 variable inregion atom rmask(foo) -dump_modify ... thresh v_inregion |^ LAST +dump_modify ... thresh v_inregion |^ LAST :pre This will dump atoms which crossed the boundary of the spherical region since the last dump. variable charge atom "(q > 0.5) || (q < -0.5)" -dump_modify ... thresh v_charge |^ LAST +dump_modify ... thresh v_charge |^ LAST :pre This will dump atoms whose charge has changed from an absolute value less than 1/2 to greater than 1/2 (or vice versa) since the last dump. diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index 9db236399d..168692db9f 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -62,7 +62,7 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) : if (comm->nprocs != 1) error->all(FLERR,"Fix latte currently runs only in serial"); - if (latte_abiversion() != ABIVERSION) + if (LATTE_ABIVERSION != latte_abiversion()) error->all(FLERR,"LAMMPS is linked against incompatible LATTE library"); if (narg != 4) error->all(FLERR,"Illegal fix latte command"); diff --git a/src/USER-MISC/compute_entropy_atom.cpp b/src/USER-MISC/compute_entropy_atom.cpp index a2e6765c83..922f2aaf5e 100644 --- a/src/USER-MISC/compute_entropy_atom.cpp +++ b/src/USER-MISC/compute_entropy_atom.cpp @@ -59,11 +59,11 @@ ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) : // the g(r) sigma = force->numeric(FLERR,arg[3]); - if (sigma < 0.0) error->all(FLERR,"Illegal compute entropy/atom" - " command; negative sigma"); + if (sigma <= 0.0) error->all(FLERR,"Illegal compute entropy/atom" + " command; sigma must be positive"); cutoff = force->numeric(FLERR,arg[4]); - if (cutoff < 0.0) error->all(FLERR,"Illegal compute entropy/atom" - " command; negative cutoff"); + if (cutoff <= 0.0) error->all(FLERR,"Illegal compute entropy/atom" + " command; cutoff must be positive"); avg_flag = 0; local_flag = 0; @@ -121,7 +121,7 @@ ComputeEntropyAtom::~ComputeEntropyAtom() void ComputeEntropyAtom::init() { if (force->pair == NULL) - error->all(FLERR,"Compute centro/atom requires a pair style be" + error->all(FLERR,"Compute entropy/atom requires a pair style be" " defined"); if ( (cutoff+cutoff2) > (force->pair->cutforce + neighbor->skin) ) @@ -163,7 +163,8 @@ void ComputeEntropyAtom::compute_peratom() int i,j,ii,jj,inum,jnum; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *ilist,*jlist,*numneigh,**firstneigh; - double rbin[nbin], rbinsq[nbin]; + double *rbin = new double[nbin]; + double *rbinsq = new double[nbin]; invoked_peratom = update->ntimestep; @@ -207,6 +208,8 @@ void ComputeEntropyAtom::compute_peratom() double **x = atom->x; int *mask = atom->mask; + double *gofr = new double[nbin]; + double *integrand = new double[nbin]; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -235,7 +238,6 @@ void ComputeEntropyAtom::compute_peratom() // loop over list of all neighbors within force cutoff // initialize gofr - double gofr[nbin]; for(int k=0;k