Loading src/CLASS2/dihedral_class2.cpp +10 −17 Original line number Diff line number Diff line Loading @@ -28,6 +28,7 @@ #include "memory.h" #include "error.h" #include "utils.h" #include "fmt/format.h" using namespace LAMMPS_NS; using namespace MathConst; Loading Loading @@ -207,24 +208,16 @@ void DihedralClass2::compute(int eflag, int vflag) // error check if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) { int me; MPI_Comm_rank(world,&me); int me = comm->me; if (screen) { char str[128]; sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, error->warning(FLERR,fmt::format("Dihedral problem: {} {} {} {} {} {}", me,update->ntimestep, atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); error->warning(FLERR,str,0); fprintf(screen," 1st atom: %d %g %g %g\n", me,x[i1][0],x[i1][1],x[i1][2]); fprintf(screen," 2nd atom: %d %g %g %g\n", me,x[i2][0],x[i2][1],x[i2][2]); fprintf(screen," 3rd atom: %d %g %g %g\n", me,x[i3][0],x[i3][1],x[i3][2]); fprintf(screen," 4th atom: %d %g %g %g\n", me,x[i4][0],x[i4][1],x[i4][2]); atom->tag[i1],atom->tag[i2], atom->tag[i3],atom->tag[i4])); fmt::print(screen," 1st atom: {} {} {} {}\n",me,x[i1][0],x[i1][1],x[i1][2]); fmt::print(screen," 2nd atom: {} {} {} {}\n",me,x[i2][0],x[i2][1],x[i2][2]); fmt::print(screen," 3rd atom: {} {} {} {}\n",me,x[i3][0],x[i3][1],x[i3][2]); fmt::print(screen," 4th atom: {} {} {} {}\n",me,x[i4][0],x[i4][1],x[i4][2]); } } Loading src/CLASS2/improper_class2.cpp +10 −17 Original line number Diff line number Diff line Loading @@ -28,6 +28,7 @@ #include "memory.h" #include "error.h" #include "utils.h" #include "fmt/format.h" using namespace LAMMPS_NS; using namespace MathConst; Loading Loading @@ -153,24 +154,16 @@ void ImproperClass2::compute(int eflag, int vflag) for (i = 0; i < 3; i++) { if (costheta[i] == -1.0) { int me; MPI_Comm_rank(world,&me); int me = comm->me; if (screen) { char str[128]; sprintf(str,"Improper problem: %d " BIGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, error->warning(FLERR,fmt::format("Improper problem: {} {} {} {} {} {}", me,update->ntimestep, atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); error->warning(FLERR,str,0); fprintf(screen," 1st atom: %d %g %g %g\n", me,x[i1][0],x[i1][1],x[i1][2]); fprintf(screen," 2nd atom: %d %g %g %g\n", me,x[i2][0],x[i2][1],x[i2][2]); fprintf(screen," 3rd atom: %d %g %g %g\n", me,x[i3][0],x[i3][1],x[i3][2]); fprintf(screen," 4th atom: %d %g %g %g\n", me,x[i4][0],x[i4][1],x[i4][2]); atom->tag[i1],atom->tag[i2], atom->tag[i3],atom->tag[i4])); fmt::print(screen," 1st atom: {} {} {} {}\n",me,x[i1][0],x[i1][1],x[i1][2]); fmt::print(screen," 2nd atom: {} {} {} {}\n",me,x[i2][0],x[i2][1],x[i2][2]); fmt::print(screen," 3rd atom: {} {} {} {}\n",me,x[i3][0],x[i3][1],x[i3][2]); fmt::print(screen," 4th atom: {} {} {} {}\n",me,x[i4][0],x[i4][1],x[i4][2]); } } } Loading Loading
src/CLASS2/dihedral_class2.cpp +10 −17 Original line number Diff line number Diff line Loading @@ -28,6 +28,7 @@ #include "memory.h" #include "error.h" #include "utils.h" #include "fmt/format.h" using namespace LAMMPS_NS; using namespace MathConst; Loading Loading @@ -207,24 +208,16 @@ void DihedralClass2::compute(int eflag, int vflag) // error check if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) { int me; MPI_Comm_rank(world,&me); int me = comm->me; if (screen) { char str[128]; sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, error->warning(FLERR,fmt::format("Dihedral problem: {} {} {} {} {} {}", me,update->ntimestep, atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); error->warning(FLERR,str,0); fprintf(screen," 1st atom: %d %g %g %g\n", me,x[i1][0],x[i1][1],x[i1][2]); fprintf(screen," 2nd atom: %d %g %g %g\n", me,x[i2][0],x[i2][1],x[i2][2]); fprintf(screen," 3rd atom: %d %g %g %g\n", me,x[i3][0],x[i3][1],x[i3][2]); fprintf(screen," 4th atom: %d %g %g %g\n", me,x[i4][0],x[i4][1],x[i4][2]); atom->tag[i1],atom->tag[i2], atom->tag[i3],atom->tag[i4])); fmt::print(screen," 1st atom: {} {} {} {}\n",me,x[i1][0],x[i1][1],x[i1][2]); fmt::print(screen," 2nd atom: {} {} {} {}\n",me,x[i2][0],x[i2][1],x[i2][2]); fmt::print(screen," 3rd atom: {} {} {} {}\n",me,x[i3][0],x[i3][1],x[i3][2]); fmt::print(screen," 4th atom: {} {} {} {}\n",me,x[i4][0],x[i4][1],x[i4][2]); } } Loading
src/CLASS2/improper_class2.cpp +10 −17 Original line number Diff line number Diff line Loading @@ -28,6 +28,7 @@ #include "memory.h" #include "error.h" #include "utils.h" #include "fmt/format.h" using namespace LAMMPS_NS; using namespace MathConst; Loading Loading @@ -153,24 +154,16 @@ void ImproperClass2::compute(int eflag, int vflag) for (i = 0; i < 3; i++) { if (costheta[i] == -1.0) { int me; MPI_Comm_rank(world,&me); int me = comm->me; if (screen) { char str[128]; sprintf(str,"Improper problem: %d " BIGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, error->warning(FLERR,fmt::format("Improper problem: {} {} {} {} {} {}", me,update->ntimestep, atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]); error->warning(FLERR,str,0); fprintf(screen," 1st atom: %d %g %g %g\n", me,x[i1][0],x[i1][1],x[i1][2]); fprintf(screen," 2nd atom: %d %g %g %g\n", me,x[i2][0],x[i2][1],x[i2][2]); fprintf(screen," 3rd atom: %d %g %g %g\n", me,x[i3][0],x[i3][1],x[i3][2]); fprintf(screen," 4th atom: %d %g %g %g\n", me,x[i4][0],x[i4][1],x[i4][2]); atom->tag[i1],atom->tag[i2], atom->tag[i3],atom->tag[i4])); fmt::print(screen," 1st atom: {} {} {} {}\n",me,x[i1][0],x[i1][1],x[i1][2]); fmt::print(screen," 2nd atom: {} {} {} {}\n",me,x[i2][0],x[i2][1],x[i2][2]); fmt::print(screen," 3rd atom: {} {} {} {}\n",me,x[i3][0],x[i3][1],x[i3][2]); fmt::print(screen," 4th atom: {} {} {} {}\n",me,x[i4][0],x[i4][1],x[i4][2]); } } } Loading
