diff --git a/src/lammps.h b/src/lammps.h index 45c6fb7763..862d587778 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -22,21 +22,21 @@ namespace LAMMPS_NS { class LAMMPS { public: // ptrs to fundamental LAMMPS classes - class Memory *memory; // memory allocation functions - class Error *error; // error handling - class Universe *universe; // universe of processors - class Input *input; // input script processing + class Memory *memory; // memory allocation functions + class Error *error; // error handling + class Universe *universe; // universe of processors + class Input *input; // input script processing // ptrs to top-level LAMMPS-specific classes - class Atom *atom; // atom-based quantities - class Update *update; // integrators/minimizers - class Neighbor *neighbor; // neighbor lists - class Comm *comm; // inter-processor communication - class Domain *domain; // simulation box - class Force *force; // inter-particle forces - class Modify *modify; // fixes and computes - class Group *group; // groups of atoms - class Output *output; // thermo/dump/restart - class Timer *timer; // CPU timing info + class Atom *atom; // atom-based quantities + class Update *update; // integrators/minimizers + class Neighbor *neighbor; // neighbor lists + class Comm *comm; // inter-processor communication + class Domain *domain; // simulation box + class Force *force; // inter-particle forces + class Modify *modify; // fixes and computes + class Group *group; // groups of atoms + class Output *output; // thermo/dump/restart + class Timer *timer; // CPU timing info MPI_Comm world; // MPI communicator FILE *infile; // infile diff --git a/src/memory.h b/src/memory.h index dae82682ff..8ed2a8e051 100644 --- a/src/memory.h +++ b/src/memory.h @@ -24,7 +24,7 @@ class Memory : protected Pointers { void *smalloc(int n, const char *); void sfree(void *); - void *srealloc(void *, int n, const char *name); + void *srealloc(void *, int n, const char *); double *create_1d_double_array(int, int, const char *); void destroy_1d_double_array(double *, int); diff --git a/src/shell.cpp b/src/shell.cpp index 2e814e536b..acd6bb81ad 100644 --- a/src/shell.cpp +++ b/src/shell.cpp @@ -11,18 +11,21 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "mpi.h" #include "string.h" #include "unistd.h" #include "sys/stat.h" #include "shell.h" -#include "comm.h" #include "error.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -Shell::Shell(LAMMPS *lmp) : Pointers(lmp) {} +Shell::Shell(LAMMPS *lmp) : Pointers(lmp) +{ + MPI_Comm_rank(world,&me); +} /* ---------------------------------------------------------------------- */ @@ -37,24 +40,24 @@ void Shell::command(int narg, char **arg) } else if (strcmp(arg[0],"mkdir") == 0) { if (narg < 2) error->all("Illegal shell command"); #ifndef WINDOWS - if (comm->me == 0) + if (me == 0) for (int i = 1; i < narg; i++) mkdir(arg[i], S_IRWXU | S_IRGRP | S_IXGRP); #endif } else if (strcmp(arg[0],"mv") == 0) { if (narg != 3) error->all("Illegal shell command"); - if (comm->me == 0) rename(arg[1],arg[2]); + if (me == 0) rename(arg[1],arg[2]); } else if (strcmp(arg[0],"rm") == 0) { if (narg < 2) error->all("Illegal shell command"); - if (comm->me == 0) + if (me == 0) for (int i = 1; i < narg; i++) unlink(arg[i]); } else if (strcmp(arg[0],"rmdir") == 0) { if (narg < 2) error->all("Illegal shell command"); - if (comm->me == 0) + if (me == 0) for (int i = 1; i < narg; i++) rmdir(arg[i]); diff --git a/src/shell.h b/src/shell.h index b039b016dc..723369d188 100644 --- a/src/shell.h +++ b/src/shell.h @@ -28,6 +28,9 @@ class Shell : protected Pointers { public: Shell(class LAMMPS *); void command(int, char **); + + private: + int me; }; } diff --git a/src/variable.cpp b/src/variable.cpp index 61f6d2863e..90a44f1a48 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -1086,7 +1086,6 @@ double Variable::evaluate(char *str, Tree **tree) else if (group_function(word,contents,tree, treestack,ntreestack,argstack,nargstack)); else error->all("Invalid math or group function in variable formula"); - delete [] contents; // ----------------