diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index 17fa5b2fb7..7b89c2fd79 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -118,7 +118,7 @@ int AtomVec::grow_nmax_bonus(int nmax_bonus) bigint AtomVec::roundup(bigint n) { if (n % DELTA) n = n/DELTA * DELTA + DELTA; - if (n > MAXSMALLINT) + if (n > MAXSMALLINT) error->one(FLERR,"Too many atoms created on one or more procs"); return n; } diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 7155bf1312..7acea14459 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -205,7 +205,7 @@ void CreateAtoms::command(int narg, char **arg) subsetflag = RATIO; subsetfrac = force->numeric(FLERR,arg[iarg+1]); subsetseed = force->inumeric(FLERR,arg[iarg+2]); - if (subsetfrac <= 0.0 || subsetfrac > 1.0 || subsetseed <= 0) + if (subsetfrac <= 0.0 || subsetfrac > 1.0 || subsetseed <= 0) error->all(FLERR,"Illegal create_atoms command"); iarg += 3; } else if (strcmp(arg[iarg],"subset") == 0) { @@ -213,7 +213,7 @@ void CreateAtoms::command(int narg, char **arg) subsetflag = SUBSET; nsubset = force->bnumeric(FLERR,arg[iarg+1]); subsetseed = force->inumeric(FLERR,arg[iarg+2]); - if (nsubset <= 0 || subsetseed <= 0) + if (nsubset <= 0 || subsetseed <= 0) error->all(FLERR,"Illegal create_atoms command"); iarg += 3; } else error->all(FLERR,"Illegal create_atoms command"); @@ -805,7 +805,7 @@ void CreateAtoms::add_lattice() // rough estimate of total time used for create atoms // one inner loop takes about 25ns on a typical desktop CPU core in 2019 // maxestimate = time in hours - + double estimate = 2.5e-8/3600.0; estimate *= static_cast (khi-klo+1); estimate *= static_cast (jhi-jlo+1); @@ -831,7 +831,7 @@ void CreateAtoms::add_lattice() int overflow; MPI_Allreduce(&nlatt_overflow,&overflow,1,MPI_INT,MPI_SUM,world); - if (overflow) + if (overflow) error->all(FLERR,"Create_atoms lattice size overflow on 1 or more procs"); bigint nadd; @@ -850,7 +850,7 @@ void CreateAtoms::add_lattice() if (nprocs == 1) nadd = nsubset; else nadd = static_cast (LB_FACTOR * nsubset/bnlattall * nlatt); } - + // allocate atom arrays to size N, rounded up by AtomVec->DELTA bigint nbig = atom->avec->roundup(nadd + atom->nlocal); @@ -895,13 +895,13 @@ void CreateAtoms::loop_lattice(int action) for (m = 0; m < nbasis; m++) { double *coord; double x[3],lamda[3]; - + x[0] = i + basis[m][0]; x[1] = j + basis[m][1]; x[2] = k + basis[m][2]; // convert from lattice coords to box coords - + domain->lattice->lattice2box(x[0],x[1],x[2]); // if a region was specified, test if atom is in it @@ -910,20 +910,20 @@ void CreateAtoms::loop_lattice(int action) if (!domain->regions[nregion]->match(x[0],x[1],x[2])) continue; // if variable test specified, eval variable - + if (varflag && vartest(x) == 0) continue; - + // test if atom/molecule position is in my subbox - + if (triclinic) { domain->x2lamda(x,lamda); coord = lamda; } else coord = x; - + if (coord[0] < sublo[0] || coord[0] >= subhi[0] || coord[1] < sublo[1] || coord[1] >= subhi[1] || coord[2] < sublo[2] || coord[2] >= subhi[2]) continue; - + // this proc owns the lattice site // perform action: add, just count, add if flagged // add = add an atom or entire molecule to my list of atoms diff --git a/src/create_atoms.h b/src/create_atoms.h index 5375d8dc70..87d15d00bd 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -45,7 +45,7 @@ class CreateAtoms : protected Pointers { int ilo,ihi,jlo,jhi,klo,khi; - int nlatt; // number of owned lattice sites + int nlatt; // number of owned lattice sites int nlatt_overflow; // 1 if local nlatt exceeds a 32-bit int int *flag; // flag subset of particles to insert on lattice diff --git a/src/random_mars.cpp b/src/random_mars.cpp index e43c054977..e4330b772f 100644 --- a/src/random_mars.cpp +++ b/src/random_mars.cpp @@ -223,18 +223,18 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next) } // bound thresh for RNG accuracy - + thresh = MAX(thresh,0.01); thresh = MIN(thresh,0.99); // new empty active sets for next iteration - + newactive[0] = newactive[1] = 0; newfirst[0] = newfirst[1] = -1; newlast[0] = newlast[1] = -1; // index = first value in ADD or SUBTRACT set - + if (mode == ADD) newvalue = 1; else if (mode == SUBTRACT) newvalue = 0; index = first[mode]; @@ -242,7 +242,7 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next) // flip marks from 0 -> 1 (ADD) or 1 -> 0 (SUBTRACT) // loop over active set via next vector = linked list // flip each value based on RN < thresh - + nflip = 0; while (index >= 0) { if (uniform() < thresh) { @@ -254,7 +254,7 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next) // oldindex can now be appended to a new active set // which = which of two new active sets to append to - + which = mark[oldindex]; newactive[which]++; if (newfirst[which] < 0) newfirst[which] = oldindex; @@ -264,13 +264,13 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next) // set active sets for next iteration to the new ones // next vector is already updated - + active[0] = newactive[0]; - active[1] = newactive[1]; + active[1] = newactive[1]; first[0] = newfirst[0]; - first[1] = newfirst[1]; + first[1] = newfirst[1]; last[0] = newlast[0]; - last[1] = newlast[1]; + last[1] = newlast[1]; } // update nmark and activeall @@ -289,7 +289,7 @@ void RanMars::select_subset(bigint ntarget, int nmine, int *mark, int *next) else if (mode == SUBTRACT) nmark -= nflipall; niter++; - + // DEBUG output of stats //if (comm->me == 0) printf("%d %ld %ld %g %ld\n", diff --git a/src/read_data.cpp b/src/read_data.cpp index 5d45e8fe05..dd32ea5764 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -442,7 +442,7 @@ void ReadData::command(int narg, char **arg) atom->deallocate_topology(); // allocate atom arrays to N, rounded up by increment of DELTA - + bigint nbig = n; nbig = atom->avec->roundup(nbig); n = static_cast (nbig); diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 583343ef51..6469a5ec76 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -167,7 +167,7 @@ void ReadRestart::command(int narg, char **arg) atom->deallocate_topology(); // allocate atom arrays to size N, rounded up by AtomVec->DELTA - + bigint nbig = n; nbig = atom->avec->roundup(nbig); n = static_cast (nbig); @@ -220,7 +220,7 @@ void ReadRestart::command(int narg, char **arg) // can calculate number of atoms from assignedChunkSize - if (!nextra) { + if (!nextra) { atom->nlocal = 1; // temporarily claim there is one atom... int perAtomSize = avec->size_restart(); // ...so we can get its size atom->nlocal = 0; // restore nlocal to zero atoms diff --git a/src/replicate.cpp b/src/replicate.cpp index e6aefe49ad..b3baf47c16 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -225,7 +225,7 @@ void Replicate::command(int narg, char **arg) atom->allocate_type_arrays(); // allocate atom arrays to size N, rounded up by AtomVec->DELTA - + bigint nbig = n; nbig = atom->avec->roundup(nbig); n = static_cast (nbig);