diff --git a/src/USER-DIFFRACTION/fix_saed_vtk.cpp b/src/USER-DIFFRACTION/fix_saed_vtk.cpp index 00cfcbf91a..b39bc7ab99 100644 --- a/src/USER-DIFFRACTION/fix_saed_vtk.cpp +++ b/src/USER-DIFFRACTION/fix_saed_vtk.cpp @@ -145,8 +145,6 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) : memory->create(vector,nrows,"saed/vtk:vector"); memory->create(vector_total,nrows,"saed/vtk:vector_total"); - extlist = nullptr; - vector_flag = 1; size_vector = nrows; @@ -282,7 +280,6 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) : FixSAEDVTK::~FixSAEDVTK() { - delete [] extlist; delete [] filename; delete [] ids; memory->destroy(vector); diff --git a/src/USER-MISC/compute_viscosity_cos.cpp b/src/USER-MISC/compute_viscosity_cos.cpp index 4a798eb158..383fa17be2 100644 --- a/src/USER-MISC/compute_viscosity_cos.cpp +++ b/src/USER-MISC/compute_viscosity_cos.cpp @@ -53,8 +53,10 @@ ComputeViscosityCos::ComputeViscosityCos(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ ComputeViscosityCos::~ComputeViscosityCos() { - if (!copymode) + if (!copymode) { delete[] vector; + delete[] extlist; + } } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_slice.cpp b/src/compute_slice.cpp index 036a9bb289..7c56f07582 100644 --- a/src/compute_slice.cpp +++ b/src/compute_slice.cpp @@ -224,6 +224,7 @@ ComputeSlice::~ComputeSlice() for (int m = 0; m < nvalues; m++) delete [] ids[m]; delete [] ids; delete [] value2index; + delete [] extlist; memory->destroy(vector); memory->destroy(array); diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index cf034b0450..b5609b754f 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -234,7 +234,7 @@ DumpCustom::~DumpCustom() for (int i = 0; i < ncustom; i++) delete [] id_custom[i]; memory->sfree(id_custom); - delete [] flag_custom; + memory->sfree(flag_custom); memory->destroy(choose); memory->destroy(dchoose); diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index 4d1cd5b2dd..5d5abdc9ac 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -760,7 +760,7 @@ void FixAveHisto::end_of_step() } irepeat = 0; - nvalid = ntimestep + nfreq - (nrepeat-1)*nevery; + nvalid = ntimestep + nfreq - static_cast(nrepeat-1)*nevery; modify->addstep_compute(nvalid); // merge histogram stats across procs if necessary @@ -1046,7 +1046,7 @@ bigint FixAveHisto::nextvalid() if (nvalid-nfreq == update->ntimestep && nrepeat == 1) nvalid = update->ntimestep; else - nvalid -= (nrepeat-1)*nevery; + nvalid -= static_cast(nrepeat-1)*nevery; if (nvalid < update->ntimestep) nvalid += nfreq; return nvalid; } diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp index 586c36af8a..08ec3632b4 100644 --- a/src/fix_ave_histo_weight.cpp +++ b/src/fix_ave_histo_weight.cpp @@ -403,7 +403,7 @@ void FixAveHistoWeight::end_of_step() } irepeat = 0; - nvalid = ntimestep + nfreq - (nrepeat-1)*nevery; + nvalid = ntimestep + nfreq - static_cast(nrepeat-1)*nevery; modify->addstep_compute(nvalid); // merge histogram stats across procs if necessary diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index b40a7eb009..4a25cca6e5 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -640,7 +640,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep) } irepeat = 0; - nvalid = ntimestep + nfreq - (nrepeat-1)*nevery; + nvalid = ntimestep + nfreq - static_cast(nrepeat-1)*nevery; modify->addstep_compute(nvalid); // average the final result for the Nfreq timestep @@ -743,7 +743,7 @@ void FixAveTime::invoke_vector(bigint ntimestep) if (!varlen[i] || which[i] != COMPUTE) continue; if (nrepeat > 1 && ave == ONE) { Compute *compute = modify->compute[value2index[i]]; - compute->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery); + compute->lock(this,ntimestep,ntimestep+static_cast(nrepeat-1)*nevery); } else if ((ave == RUNNING || ave == WINDOW) && !lockforever) { Compute *compute = modify->compute[value2index[i]]; compute->lock(this,update->ntimestep,-1); @@ -838,7 +838,7 @@ void FixAveTime::invoke_vector(bigint ntimestep) } irepeat = 0; - nvalid = ntimestep+nfreq - (nrepeat-1)*nevery; + nvalid = ntimestep+nfreq - static_cast(nrepeat-1)*nevery; modify->addstep_compute(nvalid); // unlock any variable length computes at end of Nfreq epoch @@ -1146,7 +1146,7 @@ bigint FixAveTime::nextvalid() if (nvalid-nfreq == update->ntimestep && nrepeat == 1) nvalid = update->ntimestep; else - nvalid -= (nrepeat-1)*nevery; + nvalid -= static_cast(nrepeat-1)*nevery; if (nvalid < update->ntimestep) nvalid += nfreq; return nvalid; } diff --git a/src/min.cpp b/src/min.cpp index ea07820e53..7474025c1a 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -244,7 +244,7 @@ void Min::setup(int flag) bigint ndofme = 3 * static_cast(atom->nlocal); for (int m = 0; m < nextra_atom; m++) - ndofme += extra_peratom[m]*atom->nlocal; + ndofme += extra_peratom[m]*static_cast(atom->nlocal); MPI_Allreduce(&ndofme,&ndoftotal,1,MPI_LMP_BIGINT,MPI_SUM,world); ndoftotal += nextra_global; diff --git a/src/update.cpp b/src/update.cpp index 492db2bd7c..41a0910556 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -51,6 +51,7 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp) multireplica = 0; eflag_global = vflag_global = -1; + eflag_atom = vflag_atom = 0; dt_default = 1; unit_style = nullptr; diff --git a/src/variable.cpp b/src/variable.cpp index 16677ef5ae..6931fd9122 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -2687,23 +2687,23 @@ double Variable::collapse_tree(Tree *tree) } if (tree->type == STAGGER) { - int ivalue1 = static_cast (collapse_tree(tree->first)); - int ivalue2 = static_cast (collapse_tree(tree->second)); + bigint ivalue1 = static_cast (collapse_tree(tree->first)); + bigint ivalue2 = static_cast (collapse_tree(tree->second)); if (tree->first->type != VALUE || tree->second->type != VALUE) return 0.0; tree->type = VALUE; if (ivalue1 <= 0 || ivalue2 <= 0 || ivalue1 <= ivalue2) error->one(FLERR,"Invalid math function in variable formula"); - int lower = update->ntimestep/ivalue1 * ivalue1; - int delta = update->ntimestep - lower; + bigint lower = update->ntimestep/ivalue1 * ivalue1; + bigint delta = update->ntimestep - lower; if (delta < ivalue2) tree->value = lower+ivalue2; else tree->value = lower+ivalue1; return tree->value; } if (tree->type == LOGFREQ) { - int ivalue1 = static_cast (collapse_tree(tree->first)); - int ivalue2 = static_cast (collapse_tree(tree->second)); - int ivalue3 = static_cast (collapse_tree(tree->extra[0])); + bigint ivalue1 = static_cast (collapse_tree(tree->first)); + bigint ivalue2 = static_cast (collapse_tree(tree->second)); + bigint ivalue3 = static_cast (collapse_tree(tree->extra[0])); if (tree->first->type != VALUE || tree->second->type != VALUE || tree->extra[0]->type != VALUE) return 0.0; tree->type = VALUE; @@ -2711,9 +2711,9 @@ double Variable::collapse_tree(Tree *tree) error->one(FLERR,"Invalid math function in variable formula"); if (update->ntimestep < ivalue1) tree->value = ivalue1; else { - int lower = ivalue1; + bigint lower = ivalue1; while (update->ntimestep >= ivalue3*lower) lower *= ivalue3; - int multiple = update->ntimestep/lower; + bigint multiple = update->ntimestep/lower; if (multiple < ivalue2) tree->value = (multiple+1)*lower; else tree->value = lower*ivalue3; } @@ -2721,9 +2721,9 @@ double Variable::collapse_tree(Tree *tree) } if (tree->type == LOGFREQ2) { - int ivalue1 = static_cast (collapse_tree(tree->first)); - int ivalue2 = static_cast (collapse_tree(tree->second)); - int ivalue3 = static_cast (collapse_tree(tree->extra[0])); + bigint ivalue1 = static_cast (collapse_tree(tree->first)); + bigint ivalue2 = static_cast (collapse_tree(tree->second)); + bigint ivalue3 = static_cast (collapse_tree(tree->extra[0])); if (tree->first->type != VALUE || tree->second->type != VALUE || tree->extra[0]->type != VALUE) return 0.0; tree->type = VALUE; @@ -2733,7 +2733,7 @@ double Variable::collapse_tree(Tree *tree) else { tree->value = ivalue1; double delta = ivalue1*(ivalue3-1.0)/ivalue2; - int count = 0; + bigint count = 0; while (update->ntimestep >= tree->value) { tree->value += delta; count++; @@ -2745,9 +2745,9 @@ double Variable::collapse_tree(Tree *tree) } if (tree->type == LOGFREQ3) { - int ivalue1 = static_cast (collapse_tree(tree->first)); - int ivalue2 = static_cast (collapse_tree(tree->second)); - int ivalue3 = static_cast (collapse_tree(tree->extra[0])); + bigint ivalue1 = static_cast (collapse_tree(tree->first)); + bigint ivalue2 = static_cast (collapse_tree(tree->second)); + bigint ivalue3 = static_cast (collapse_tree(tree->extra[0])); if (tree->first->type != VALUE || tree->second->type != VALUE || tree->extra[0]->type != VALUE) return 0.0; tree->type = VALUE; @@ -2760,7 +2760,7 @@ double Variable::collapse_tree(Tree *tree) tree->value = ivalue1; double logsp = ivalue1; double factor = pow(((double)ivalue3)/ivalue1, 1.0/(ivalue2-1)); - int linsp = ivalue1; + bigint linsp = ivalue1; while (update->ntimestep >= (tree->value)) { logsp *= factor; linsp++; @@ -2774,9 +2774,9 @@ double Variable::collapse_tree(Tree *tree) } if (tree->type == STRIDE) { - int ivalue1 = static_cast (collapse_tree(tree->first)); - int ivalue2 = static_cast (collapse_tree(tree->second)); - int ivalue3 = static_cast (collapse_tree(tree->extra[0])); + bigint ivalue1 = static_cast (collapse_tree(tree->first)); + bigint ivalue2 = static_cast (collapse_tree(tree->second)); + bigint ivalue3 = static_cast (collapse_tree(tree->extra[0])); if (tree->first->type != VALUE || tree->second->type != VALUE || tree->extra[0]->type != VALUE) return 0.0; tree->type = VALUE; @@ -2784,7 +2784,7 @@ double Variable::collapse_tree(Tree *tree) error->one(FLERR,"Invalid math function in variable formula"); if (update->ntimestep < ivalue1) tree->value = ivalue1; else if (update->ntimestep < ivalue2) { - int offset = update->ntimestep - ivalue1; + bigint offset = update->ntimestep - ivalue1; tree->value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; if (tree->value > ivalue2) tree->value = (double) MAXBIGINT; } else tree->value = (double) MAXBIGINT; @@ -2792,12 +2792,12 @@ double Variable::collapse_tree(Tree *tree) } if (tree->type == STRIDE2) { - int ivalue1 = static_cast (collapse_tree(tree->first)); - int ivalue2 = static_cast (collapse_tree(tree->second)); - int ivalue3 = static_cast (collapse_tree(tree->extra[0])); - int ivalue4 = static_cast (collapse_tree(tree->extra[1])); - int ivalue5 = static_cast (collapse_tree(tree->extra[2])); - int ivalue6 = static_cast (collapse_tree(tree->extra[3])); + bigint ivalue1 = static_cast (collapse_tree(tree->first)); + bigint ivalue2 = static_cast (collapse_tree(tree->second)); + bigint ivalue3 = static_cast (collapse_tree(tree->extra[0])); + bigint ivalue4 = static_cast (collapse_tree(tree->extra[1])); + bigint ivalue5 = static_cast (collapse_tree(tree->extra[2])); + bigint ivalue6 = static_cast (collapse_tree(tree->extra[3])); if (tree->first->type != VALUE || tree->second->type != VALUE || tree->extra[0]->type != VALUE || tree->extra[1]->type != VALUE || tree->extra[2]->type != VALUE || tree->extra[3]->type != VALUE) @@ -2813,15 +2813,15 @@ double Variable::collapse_tree(Tree *tree) if (update->ntimestep < ivalue1) istep = ivalue1; else if (update->ntimestep < ivalue2) { if (update->ntimestep < ivalue4 || update->ntimestep > ivalue5) { - int offset = update->ntimestep - ivalue1; + bigint offset = update->ntimestep - ivalue1; istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; if (update->ntimestep < ivalue2 && istep > ivalue4) tree->value = ivalue4; } else { - int offset = update->ntimestep - ivalue4; + bigint offset = update->ntimestep - ivalue4; istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6; if (istep > ivalue5) { - int offset = ivalue5 - ivalue1; + bigint offset = ivalue5 - ivalue1; istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; if (istep > ivalue2) istep = MAXBIGINT; }