diff --git a/src/MISC/fix_ipi.cpp b/src/MISC/fix_ipi.cpp index 277ddc8489..6fc3ec97b5 100644 --- a/src/MISC/fix_ipi.cpp +++ b/src/MISC/fix_ipi.cpp @@ -18,18 +18,19 @@ #include "fix_ipi.h" -#include #include "atom.h" -#include "force.h" -#include "update.h" +#include "comm.h" +#include "compute.h" +#include "domain.h" #include "error.h" +#include "force.h" +#include "irregular.h" #include "kspace.h" #include "modify.h" -#include "compute.h" -#include "comm.h" #include "neighbor.h" -#include "irregular.h" -#include "domain.h" +#include "update.h" + +#include using namespace LAMMPS_NS; using namespace FixConst; @@ -83,15 +84,13 @@ static void open_socket(int &sockfd, int inet, int port, char* host, // fetches information on the host struct addrinfo hints, *res; - char service[256]; memset(&hints, 0, sizeof(hints)); hints.ai_socktype = SOCK_STREAM; hints.ai_family = AF_UNSPEC; hints.ai_flags = AI_PASSIVE; - sprintf(service,"%d",port); // convert the port number to a string - ai_err = getaddrinfo(host, service, &hints, &res); + ai_err = getaddrinfo(host, std::to_string(port).c_str(), &hints, &res); if (ai_err!=0) error->one(FLERR,"Error fetching host data. Wrong host name?"); diff --git a/src/MISC/fix_srp.cpp b/src/MISC/fix_srp.cpp index fb502febaf..b7263dbb48 100644 --- a/src/MISC/fix_srp.cpp +++ b/src/MISC/fix_srp.cpp @@ -246,10 +246,8 @@ void FixSRP::setup_pre_force(int /*zz*/) int nadd_all = 0, ndel_all = 0; MPI_Allreduce(&ndel,&ndel_all,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&nadd,&nadd_all,1,MPI_INT,MPI_SUM,world); - if (comm->me == 0) { - sprintf(str, "Removed/inserted %d/%d bond particles.", ndel_all,nadd_all); - error->message(FLERR,str); - } + if (comm->me == 0) + error->message(FLERR,"Removed/inserted {}/{} bond particles.", ndel_all,nadd_all); // check ghost comm distances // warn and change if shorter from estimate @@ -276,11 +274,9 @@ void FixSRP::setup_pre_force(int /*zz*/) cutghostmin = comm->cutghost[2]/length2; // stop if cutghost is insufficient - if (cutneighmax_srp > cutghostmin) { - sprintf(str, "Communication cutoff too small for fix srp. " - "Need %f, current %f.", cutneighmax_srp, cutghostmin); - error->all(FLERR,str); - } + if (cutneighmax_srp > cutghostmin) + error->all(FLERR,"Communication cutoff too small for fix srp. " + "Need {:.8}, current {:.8}", cutneighmax_srp, cutghostmin); // assign tags for new atoms, update map atom->tag_extend(); @@ -515,14 +511,8 @@ void FixSRP::post_run() bigint ndelete = natoms_previous - atom->natoms; - if (comm->me == 0) { - if (screen) fprintf(screen,"Deleted " BIGINT_FORMAT - " atoms, new total = " BIGINT_FORMAT "\n", - ndelete,atom->natoms); - if (logfile) fprintf(logfile,"Deleted " BIGINT_FORMAT - " atoms, new total = " BIGINT_FORMAT "\n", - ndelete,atom->natoms); - } + if (comm->me == 0) + utils::logmesg(lmp,"Deleted {} atoms, new total = {}\n",ndelete,atom->natoms); // verlet calls box_too_small_check() in post_run // this check maps all bond partners diff --git a/src/MISC/pair_srp.cpp b/src/MISC/pair_srp.cpp index e3a31dda96..67690c8d11 100644 --- a/src/MISC/pair_srp.cpp +++ b/src/MISC/pair_srp.cpp @@ -28,24 +28,23 @@ Please contact Timothy Sirk for questions (tim.sirk@us.army.mil). #include "pair_srp.h" -#include - -#include #include "atom.h" +#include "citeme.h" #include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" #include "domain.h" -#include "modify.h" +#include "error.h" #include "fix.h" #include "fix_srp.h" -#include "thermo.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neighbor.h" #include "output.h" -#include "citeme.h" +#include "thermo.h" +#include +#include using namespace LAMMPS_NS; @@ -79,26 +78,15 @@ PairSRP::PairSRP(LAMMPS *lmp) : Pair(lmp) nextra = 1; segment = nullptr; - // generate unique fix-id for this pair style instance - - fix_id = strdup("XX_FIX_SRP"); - fix_id[0] = '0' + srp_instance / 10; - fix_id[1] = '0' + srp_instance % 10; - ++srp_instance; - - // create fix SRP instance here + // create fix SRP instance here with unique fix id // similar to granular pair styles with history, // this should be early enough that FixSRP::pre_exchange() // will be invoked before other fixes that migrate atoms // this is checked for in FixSRP - char **fixarg = new char*[3]; - fixarg[0] = fix_id; - fixarg[1] = (char *) "all"; - fixarg[2] = (char *) "SRP"; - modify->add_fix(3,fixarg); + modify->add_fix(fmt::format("{:02d}_FIX_SRP all SRP",srp_instance)); f_srp = (FixSRP *) modify->fix[modify->nfix-1]; - delete [] fixarg; + ++srp_instance; } /* ---------------------------------------------------------------------- @@ -468,10 +456,8 @@ void PairSRP::init_style() if (f_srp != (FixSRP *)modify->fix[ifix]) error->all(FLERR,"Fix SRP has been changed unexpectedly"); - if (comm->me == 0) { - if (screen) fprintf(screen,"Using type %d for bond particles\n",bptype); - if (logfile) fprintf(logfile,"Using type %d for bond particles\n",bptype); - } + if (comm->me == 0) + utils::logmesg(lmp,"Using type {} for bond particles\n",bptype); // set bond and bond particle types in fix srp // bonds of this type will be represented by bond particles