diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt index 05a320085be2d040c2756a45fc600a80770aa996..10f4dfa86c32dac5c52f21fe29a446f7a89e1505 100644 --- a/doc/src/fixes.txt +++ b/doc/src/fixes.txt @@ -48,6 +48,7 @@ Fixes :h1 fix_gld fix_gle fix_gravity + fix_halt fix_heat fix_imd fix_indent diff --git a/doc/src/lammps.book b/doc/src/lammps.book index ba9dae4fb5f478ef9ec1a64e1fe0b5e0be57fb8c..5803560cd5317aaa5f051019954fffc30db1e8a8 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -170,6 +170,7 @@ fix_gcmc.html fix_gld.html fix_gle.html fix_gravity.html +fix_halt.html fix_heat.html fix_imd.html fix_indent.html diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp index 646851f3a3360eb8fa1cd4ecd4d96caac272bd13..91f7425fe4f973920a33c39e7764d3a9184fc78a 100644 --- a/src/REPLICA/prd.cpp +++ b/src/REPLICA/prd.cpp @@ -795,7 +795,7 @@ void PRD::replicate(int ireplica) if (cmode == SINGLE_PROC_DIRECT) { MPI_Bcast(atom->x[0],3*atom->nlocal,MPI_DOUBLE,ireplica,comm_replica); - MPI_Bcast(atom->image,atom->nlocal,MPI_INT,ireplica,comm_replica); + MPI_Bcast(atom->image,atom->nlocal,MPI_LMP_IMAGEINT,ireplica,comm_replica); return; } @@ -815,9 +815,9 @@ void PRD::replicate(int ireplica) memcpy(imageall,image,nlocal*sizeof(imageint)); } - MPI_Bcast(tagall,natoms,MPI_INT,ireplica,comm_replica); + MPI_Bcast(tagall,natoms,MPI_LMP_TAGINT,ireplica,comm_replica); MPI_Bcast(xall[0],3*natoms,MPI_DOUBLE,ireplica,comm_replica); - MPI_Bcast(imageall,natoms,MPI_INT,ireplica,comm_replica); + MPI_Bcast(imageall,natoms,MPI_LMP_IMAGEINT,ireplica,comm_replica); for (i = 0; i < nlocal; i++) { m = atom->map(tagall[i]); @@ -844,8 +844,8 @@ void PRD::replicate(int ireplica) displacements[i+1] = displacements[i] + counts[i]; MPI_Gatherv(atom->tag,atom->nlocal,MPI_LMP_TAGINT, tagall,counts,displacements,MPI_LMP_TAGINT,0,world); - MPI_Gatherv(atom->image,atom->nlocal,MPI_LMP_TAGINT, - imageall,counts,displacements,MPI_LMP_TAGINT,0,world); + MPI_Gatherv(atom->image,atom->nlocal,MPI_LMP_IMAGEINT, + imageall,counts,displacements,MPI_LMP_IMAGEINT,0,world); for (i = 0; i < nprocs; i++) counts[i] *= 3; for (i = 0; i < nprocs-1; i++) displacements[i+1] = displacements[i] + counts[i]; @@ -854,13 +854,13 @@ void PRD::replicate(int ireplica) } if (me == 0) { - MPI_Bcast(tagall,natoms,MPI_INT,ireplica,comm_replica); - MPI_Bcast(imageall,natoms,MPI_INT,ireplica,comm_replica); + MPI_Bcast(tagall,natoms,MPI_LMP_TAGINT,ireplica,comm_replica); + MPI_Bcast(imageall,natoms,MPI_LMP_IMAGEINT,ireplica,comm_replica); MPI_Bcast(xall[0],3*natoms,MPI_DOUBLE,ireplica,comm_replica); } - MPI_Bcast(tagall,natoms,MPI_INT,0,world); - MPI_Bcast(imageall,natoms,MPI_INT,0,world); + MPI_Bcast(tagall,natoms,MPI_LMP_TAGINT,0,world); + MPI_Bcast(imageall,natoms,MPI_LMP_IMAGEINT,0,world); MPI_Bcast(xall[0],3*natoms,MPI_DOUBLE,0,world); double **x = atom->x; diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp index f7a87f69135c44856f9371abf65e1233949032c8..b866be699190b402e8edee2058637bbc2e6777bf 100644 --- a/src/compute_bond_local.cpp +++ b/src/compute_bond_local.cpp @@ -148,7 +148,7 @@ int ComputeBondLocal::compute_bonds(int flag) double vvib,vrotsq; double inertia,omegasq; double mvv2e; - double engpot,engtrans,engvib,engrot,engtot,fbond; + double engpot,engtrans,engvib,engrot,fbond; double *ptr; double **x = atom->x; diff --git a/src/dump.cpp b/src/dump.cpp index 3198429519071c3f610a584abe4c0c2e6acf6d5c..a49aaecd53d005630da11007fad03ad5d1b494ac 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -874,7 +874,7 @@ void Dump::modify_params(int narg, char **arg) format_float_user = NULL; // pass format none to child classes which may use it // not an error if they don't - int n = modify_param(narg-iarg,&arg[iarg]); + modify_param(narg-iarg,&arg[iarg]); iarg += 2; continue; } diff --git a/src/finish.cpp b/src/finish.cpp index 968b0fcd703ea1937913c10adb6725bb4d280d42..00d7bf9d6b9a198e47ad2fdda84d4601f97cad03 100644 --- a/src/finish.cpp +++ b/src/finish.cpp @@ -1,5 +1,5 @@ /* ---------------------------------------------------------------------- - LAMMRDS - Large-scale Atomic/Molecular Massively Parallel Simulator + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov diff --git a/src/fix_halt.cpp b/src/fix_halt.cpp index da46353b6a8ac549dfd3a0c96ed0e14f4734b1df..ca74efa4546341de44c72a0b132ce70e740d7a24 100644 --- a/src/fix_halt.cpp +++ b/src/fix_halt.cpp @@ -194,10 +194,8 @@ void FixHalt::post_run() double FixHalt::bondmax() { double **x = atom->x; - double **f = atom->f; int **bondlist = neighbor->bondlist; int nbondlist = neighbor->nbondlist; - int nlocal = atom->nlocal; int i1,i2; double delx,dely,delz,rsq; diff --git a/src/lmptype.h b/src/lmptype.h index a8a696450615f2937ef0ce4ae21994323d7819f2..a8c09bd2adbec12cb9c86016702935f7813f786f 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -89,6 +89,7 @@ typedef int64_t bigint; #define MAXBIGINT INT64_MAX #define MPI_LMP_TAGINT MPI_INT +#define MPI_LMP_IMAGEINT MPI_INT #define MPI_LMP_BIGINT MPI_LL #define TAGINT_FORMAT "%d" @@ -120,6 +121,7 @@ typedef int64_t bigint; #define MAXBIGINT INT64_MAX #define MPI_LMP_TAGINT MPI_LL +#define MPI_LMP_IMAGEINT MPI_LL #define MPI_LMP_BIGINT MPI_LL #define TAGINT_FORMAT "%" PRId64 @@ -150,6 +152,7 @@ typedef int bigint; #define MAXBIGINT INT_MAX #define MPI_LMP_TAGINT MPI_INT +#define MPI_LMP_IMAGEINT MPI_INT #define MPI_LMP_BIGINT MPI_INT #define TAGINT_FORMAT "%d" diff --git a/src/neigh_derive.cpp b/src/neigh_derive.cpp index dcf85f844efb581240ada66a716886bccc175b35..d53ff30fc5e9e43aba579e9251934846e149c64c 100644 --- a/src/neigh_derive.cpp +++ b/src/neigh_derive.cpp @@ -232,8 +232,8 @@ void Neighbor::skip_from_granular(NeighList *list) { int i,j,ii,jj,m,n,nn,itype,jnum,joriginal,dnum,dnumbytes; tagint jtag; - int *neighptr,*jlist,*touchptr,*touchptr_skip; - double *shearptr,*shearptr_skip; + int *neighptr,*jlist,*touchptr; + double *shearptr; NeighList *listgranhistory; int *npartner; @@ -364,8 +364,8 @@ void Neighbor::skip_from_granular_off2on(NeighList *list) { int i,j,ii,jj,m,n,nn,itype,jnum,joriginal,dnum,dnumbytes; tagint itag,jtag; - int *neighptr,*jlist,*touchptr,*touchptr_skip; - double *shearptr,*shearptr_skip; + int *neighptr,*jlist,*touchptr; + double *shearptr; NeighList *listgranhistory; int *npartner; @@ -502,8 +502,8 @@ void Neighbor::skip_from_granular_off2on(NeighList *list) void Neighbor::skip_from_granular_off2on_onesided(NeighList *list) { int i,j,ii,jj,m,n,nn,itype,jnum,joriginal,flip,dnum,dnumbytes,tmp; - tagint itag,jtag; - int *surf,*neighptr,*jlist; + tagint jtag; + int *surf,*jlist; NeighList *listgranhistory; int *npartner; @@ -571,7 +571,6 @@ void Neighbor::skip_from_granular_off2on_onesided(NeighList *list) i = ilist_skip[ii]; itype = type[i]; if (iskip[itype]) continue; - itag = tag[i]; n = 0; @@ -625,7 +624,6 @@ void Neighbor::skip_from_granular_off2on_onesided(NeighList *list) i = ilist_skip[ii]; itype = type[i]; if (iskip[itype]) continue; - itag = tag[i]; // loop over parent non-skip granular list and optionally its history info diff --git a/src/region.cpp b/src/region.cpp index c23cb031c2fe59d5c2763cadb08100e2585066e2..1244b5736599ec3d21c0c33da80fc5259f9762f5 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -517,7 +517,6 @@ void Region::set_velocity() void Region::velocity_contact(double *vwall, double *x, int ic) { - Contact c = contact[ic]; double xc[3]; vwall[0] = vwall[1] = vwall[2] = 0.0;