diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index fa14c58eec..6ef6759f7f 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -370,7 +370,7 @@ void FixPour::init() void FixPour::pre_exchange() { - int i,j,m,flag,nlocalprev,imol,natom; + int i,m,flag,nlocalprev,imol,natom; double r[3],rotmat[3][3],quat[4],vnew[3]; double *newcoord; diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 8419eef05c..7fafca1b1c 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -558,7 +558,6 @@ int FixAtomSwap::pick_j_swap_atom() void FixAtomSwap::update_semi_grand_atoms_list() { int nlocal = atom->nlocal; - int *type = atom->type; double **x = atom->x; if (nlocal > atom_swap_nmax) { diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 16979195c1..e4af71faf5 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -1077,9 +1077,6 @@ void FixGCMC::attempt_molecule_insertion() tagint maxtag_all; MPI_Allreduce(&maxtag,&maxtag_all,1,MPI_LMP_TAGINT,MPI_MAX,world); - int nfix = modify->nfix; - Fix **fix = modify->fix; - int nlocalprev = atom->nlocal; double vnew[3]; @@ -1634,9 +1631,6 @@ void FixGCMC::attempt_molecule_insertion_full() tagint maxtag_all; MPI_Allreduce(&maxtag,&maxtag_all,1,MPI_LMP_TAGINT,MPI_MAX,world); - int nfix = modify->nfix; - Fix **fix = modify->fix; - int nlocalprev = atom->nlocal; double com_coord[3]; diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index c9f29844bc..1cf78d2dcc 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -257,7 +257,7 @@ void FixDeposit::init() void FixDeposit::pre_exchange() { - int i,j,m,n,nlocalprev,imol,natom,flag,flagall; + int i,m,n,nlocalprev,imol,natom,flag,flagall; double coord[3],lamda[3],delx,dely,delz,rsq; double r[3],vnew[3],rotmat[3][3],quat[4]; double *newcoord; diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 9d5b82b540..b22136efd3 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -580,13 +580,14 @@ double FixQEq::parallel_norm( double *v, int n ) ilist = list->ilist; + my_sum = 0.0; for( ii = 0; ii < n; ++ii ) { i = ilist[ii]; if (atom->mask[i] & groupbit) my_sum += v[i]*v[i]; } - MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world ); + MPI_Allreduce(&my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world); return sqrt( norm_sqr ); } diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index 3561322ff6..b0f3d56528 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -933,7 +933,6 @@ void FixRigidSmall::pre_neighbor() void FixRigidSmall::image_shift() { - int ibody; imageint tdim,bdim,xdim[3]; imageint *image = atom->image; diff --git a/src/USER-CUDA/cuda.cpp b/src/USER-CUDA/cuda.cpp index 3e3d54f795..909b1259e5 100644 --- a/src/USER-CUDA/cuda.cpp +++ b/src/USER-CUDA/cuda.cpp @@ -571,7 +571,7 @@ void Cuda::checkResize() cu_atom->mass_host = atom->mass; if(atom->map_style == 1) { - if((cu_map_array == NULL)) { + if(cu_map_array == NULL) { cu_map_array = new cCudaData (atom->get_map_array() , & cu_atom->map_array , atom->get_map_size()); } else if(cu_map_array->dev_size() / sizeof(int) < atom->get_map_size()) { delete cu_map_array; diff --git a/src/USER-CUDA/fix_aveforce_cuda.h b/src/USER-CUDA/fix_aveforce_cuda.h index 07dfdb4e5e..c22e702ee2 100644 --- a/src/USER-CUDA/fix_aveforce_cuda.h +++ b/src/USER-CUDA/fix_aveforce_cuda.h @@ -57,7 +57,6 @@ class FixAveForceCuda : public Fix { double foriginal_all[4]; double foriginal[4]; cCudaData* cu_foriginal; - int nlevels_respa; int varflag; int xvar,yvar,zvar,xstyle,ystyle,zstyle; diff --git a/src/USER-CUDA/fix_shake_cuda.h b/src/USER-CUDA/fix_shake_cuda.h index 03b2d79da7..577ea1daa4 100644 --- a/src/USER-CUDA/fix_shake_cuda.h +++ b/src/USER-CUDA/fix_shake_cuda.h @@ -96,9 +96,7 @@ class FixShakeCuda : public Fix { cCudaData* cu_xshake; cCudaData* cu_list; cCudaData* cu_virial; - int* countoccur; - int vflag; // virial flag double dtv,dtfsq; // timesteps for trial move double dtf_inner,dtf_innerhalf; // timesteps for rRESPA trial move diff --git a/src/USER-EFF/compute_ke_atom_eff.cpp b/src/USER-EFF/compute_ke_atom_eff.cpp index 165a3c401d..3c29e801cb 100644 --- a/src/USER-EFF/compute_ke_atom_eff.cpp +++ b/src/USER-EFF/compute_ke_atom_eff.cpp @@ -17,6 +17,7 @@ #include "math.h" #include "string.h" +#include "stdlib.h" #include "compute_ke_atom_eff.h" #include "atom.h" #include "update.h" @@ -98,7 +99,7 @@ void ComputeKEAtomEff::compute_peratom() if (mask[i] & groupbit) { ke[i] = 0.5 * mvv2e * mass[type[i]] * (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]); - if (fabs(spin[i])==1) + if (abs(spin[i])==1) ke[i] += 0.5 * mvv2e * mefactor * mass[type[i]] * ervel[i]*ervel[i]; } else ke[i] = 0.0; } diff --git a/src/USER-EFF/compute_ke_eff.cpp b/src/USER-EFF/compute_ke_eff.cpp index 2549ca93aa..7d3487b69b 100644 --- a/src/USER-EFF/compute_ke_eff.cpp +++ b/src/USER-EFF/compute_ke_eff.cpp @@ -17,6 +17,7 @@ #include "mpi.h" #include "math.h" +#include "stdlib.h" #include "compute_ke_eff.h" #include "atom.h" #include "update.h" @@ -72,7 +73,7 @@ double ComputeKEEff::compute_scalar() if (mask[i] & groupbit) { ke += mass[type[i]]*(v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]); - if (fabs(spin[i])==1) ke += mefactor*mass[type[i]]*ervel[i]*ervel[i]; + if (abs(spin[i])==1) ke += mefactor*mass[type[i]]*ervel[i]*ervel[i]; } } diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp index 45639145c1..30729097a4 100644 --- a/src/USER-EFF/compute_temp_deform_eff.cpp +++ b/src/USER-EFF/compute_temp_deform_eff.cpp @@ -18,6 +18,7 @@ #include "mpi.h" #include "math.h" #include "string.h" +#include "stdlib.h" #include "compute_temp_deform_eff.h" #include "domain.h" #include "atom.h" @@ -113,7 +114,7 @@ void ComputeTempDeformEff::dof_compute() int one = 0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (fabs(spin[i]) == 1) one++; + if (abs(spin[i]) == 1) one++; } int nelectrons; MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world); @@ -166,7 +167,7 @@ double ComputeTempDeformEff::compute_scalar() if (mass) { t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] + vthermal[2]*vthermal[2])* mass[type[i]]; - if (fabs(spin[i])==1) t += mefactor*mass[type[i]]*ervel[i]*ervel[i]; + if (abs(spin[i])==1) t += mefactor*mass[type[i]]*ervel[i]*ervel[i]; } } @@ -218,7 +219,7 @@ void ComputeTempDeformEff::compute_vector() t[3] += massone * vthermal[0]*vthermal[1]; t[4] += massone * vthermal[0]*vthermal[2]; t[5] += massone * vthermal[1]*vthermal[2]; - if (fabs(spin[i])==1) { + if (abs(spin[i])==1) { t[0] += mefactor * massone * ervel[i]*ervel[i]; t[1] += mefactor * massone * ervel[i]*ervel[i]; t[2] += mefactor * massone * ervel[i]*ervel[i]; diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp index 4dcf7720c1..634bd83c06 100644 --- a/src/USER-EFF/compute_temp_eff.cpp +++ b/src/USER-EFF/compute_temp_eff.cpp @@ -18,6 +18,7 @@ #include "mpi.h" #include "math.h" #include "string.h" +#include "stdlib.h" #include "compute_temp_eff.h" #include "atom.h" #include "update.h" @@ -78,7 +79,7 @@ void ComputeTempEff::dof_compute() int one = 0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (fabs(spin[i])==1) one++; + if (abs(spin[i])==1) one++; } int nelectrons; MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world); @@ -113,7 +114,7 @@ double ComputeTempEff::compute_scalar() if (mask[i] & groupbit) { t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * mass[type[i]]; - if (fabs(spin[i])==1) t += mefactor*mass[type[i]]*ervel[i]*ervel[i]; + if (abs(spin[i])==1) t += mefactor*mass[type[i]]*ervel[i]*ervel[i]; } } } @@ -153,7 +154,7 @@ void ComputeTempEff::compute_vector() t[3] += massone * v[i][0]*v[i][1]; t[4] += massone * v[i][0]*v[i][2]; t[5] += massone * v[i][1]*v[i][2]; - if (fabs(spin[i])==1) { + if (abs(spin[i])==1) { t[0] += mefactor*massone*ervel[i]*ervel[i]; t[1] += mefactor*massone*ervel[i]*ervel[i]; t[2] += mefactor*massone*ervel[i]*ervel[i]; diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp index 6c86256eb4..d2517d8791 100644 --- a/src/USER-EFF/compute_temp_region_eff.cpp +++ b/src/USER-EFF/compute_temp_region_eff.cpp @@ -18,6 +18,7 @@ #include "mpi.h" #include "math.h" #include "string.h" +#include "stdlib.h" #include "compute_temp_region_eff.h" #include "atom.h" #include "update.h" @@ -134,7 +135,7 @@ double ComputeTempRegionEff::compute_scalar() count++; t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * mass[type[i]]; - if (fabs(spin[i])==1) { + if (abs(spin[i])==1) { t += mefactor*mass[type[i]]*ervel[i]*ervel[i]; ecount++; } @@ -151,7 +152,7 @@ double ComputeTempRegionEff::compute_scalar() int one = 0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { - if (fabs(spin[i])==1) one++; + if (abs(spin[i])==1) one++; } if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz); @@ -194,7 +195,7 @@ void ComputeTempRegionEff::compute_vector() t[4] += massone * v[i][0]*v[i][2]; t[5] += massone * v[i][1]*v[i][2]; - if (fabs(spin[i])==1) { + if (abs(spin[i])==1) { t[0] += mefactor * massone * ervel[i]*ervel[i]; t[1] += mefactor * massone * ervel[i]*ervel[i]; t[2] += mefactor * massone * ervel[i]*ervel[i]; diff --git a/src/USER-EFF/fix_langevin_eff.cpp b/src/USER-EFF/fix_langevin_eff.cpp index 826c606818..dec460da93 100644 --- a/src/USER-EFF/fix_langevin_eff.cpp +++ b/src/USER-EFF/fix_langevin_eff.cpp @@ -151,7 +151,7 @@ void FixLangevinEff::post_force_no_tally() int one = 0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (fabs(spin[i])==1) one++; + if (abs(spin[i])==1) one++; } int nelectrons, dofelectrons, dofnuclei; MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world); @@ -177,7 +177,7 @@ void FixLangevinEff::post_force_no_tally() fsum[0] += fran[0]; fsum[1] += fran[1]; fsum[2] += fran[2]; - if (fabs(spin[i])==1) { + if (abs(spin[i])==1) { fran[3] = sqrtmefactor*gamma2*(random->uniform()-0.5); erforce[i] += mefactor*gamma1*ervel[i]+fran[3]; fsum[3] += fran[3]; @@ -204,7 +204,7 @@ void FixLangevinEff::post_force_no_tally() fsum[0] += fran[0]; fsum[1] += fran[1]; fsum[2] += fran[2]; - if (fabs(spin[i])==1) { + if (abs(spin[i])==1) { fran[3] = sqrtmefactor*gamma2*(random->uniform()-0.5); if (ervel[i] != 0.0) erforce[i] += mefactor*gamma1*ervel[i]+fran[3]; fsum[3] += fran[3]; @@ -227,7 +227,7 @@ void FixLangevinEff::post_force_no_tally() f[i][0] -= fsumall[0]; f[i][1] -= fsumall[1]; f[i][2] -= fsumall[2]; - if (fabs(spin[i])==1) erforce[i] -= fsumall[3]; + if (abs(spin[i])==1) erforce[i] -= fsumall[3]; } } } @@ -320,7 +320,7 @@ void FixLangevinEff::post_force_tally() int one = 0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - if (fabs(spin[i])==1) one++; + if (abs(spin[i])==1) one++; } int nelectrons, dofelectrons, dofnuclei; MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world); @@ -343,7 +343,7 @@ void FixLangevinEff::post_force_tally() f[i][0] += flangevin[i][0]; f[i][1] += flangevin[i][1]; f[i][2] += flangevin[i][2]; - if (fabs(spin[i])==1) { + if (abs(spin[i])==1) { erforcelangevin[i] = mefactor*gamma1*ervel[i]+sqrtmefactor*gamma2*(random->uniform()-0.5); erforce[i] += erforcelangevin[i]; } @@ -366,7 +366,7 @@ void FixLangevinEff::post_force_tally() else flangevin[i][1] = 0.0; if (v[i][2] != 0.0) f[i][2] += flangevin[i][2]; else flangevin[i][2] = 0.0; - if (fabs(spin[i])==1) { + if (abs(spin[i])==1) { erforcelangevin[i] = mefactor*gamma1*ervel[i]+sqrtmefactor*gamma2*(random->uniform()-0.5); if (ervel[i] != 0.0) erforce[i] += erforcelangevin[i]; else erforcelangevin[i] = 0.0; @@ -396,7 +396,7 @@ void FixLangevinEff::end_of_step() if (mask[i] & groupbit) { energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + flangevin[i][2]*v[i][2]; - if (fabs(spin[i])==1) energy_onestep += erforcelangevin[i]; + if (abs(spin[i])==1) energy_onestep += erforcelangevin[i]; } energy += energy_onestep*update->dt; } @@ -420,7 +420,7 @@ double FixLangevinEff::compute_scalar() if (mask[i] & groupbit) { energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] + flangevin[i][2]*v[i][2]; - if (fabs(spin[i])==1) energy_onestep += erforcelangevin[i]; + if (abs(spin[i])==1) energy_onestep += erforcelangevin[i]; } energy = 0.5*energy_onestep*update->dt; } diff --git a/src/USER-EFF/fix_nh_eff.cpp b/src/USER-EFF/fix_nh_eff.cpp index 1f996a565d..ca38fc7e73 100644 --- a/src/USER-EFF/fix_nh_eff.cpp +++ b/src/USER-EFF/fix_nh_eff.cpp @@ -16,6 +16,7 @@ ------------------------------------------------------------------------- */ #include "math.h" +#include "stdlib.h" #include "fix_nh_eff.h" #include "atom.h" #include "atom_vec.h" @@ -60,7 +61,7 @@ void FixNHEff::nve_v() for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - if (fabs(spin[i])==1) { + if (abs(spin[i])==1) { dtfm = dtf / mass[type[i]]; ervel[i] = dtfm * erforce[i] / mefactor; } @@ -87,7 +88,7 @@ void FixNHEff::nve_x() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - if (fabs(spin[i])==1) eradius[i] += dtv * ervel[i]; + if (abs(spin[i])==1) eradius[i] += dtv * ervel[i]; } /* ---------------------------------------------------------------------- @@ -108,5 +109,5 @@ void FixNHEff::nh_v_temp() for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - if (fabs(spin[i])==1) ervel[i] *= factor_eta; + if (abs(spin[i])==1) ervel[i] *= factor_eta; } diff --git a/src/USER-EFF/fix_nve_eff.cpp b/src/USER-EFF/fix_nve_eff.cpp index afe442ba5e..d1aefaa768 100644 --- a/src/USER-EFF/fix_nve_eff.cpp +++ b/src/USER-EFF/fix_nve_eff.cpp @@ -18,6 +18,7 @@ #include "math.h" #include "stdio.h" #include "string.h" +#include "stdlib.h" #include "fix_nve_eff.h" #include "atom.h" #include "force.h" @@ -100,7 +101,7 @@ void FixNVEEff::initial_integrate(int vflag) x[i][0] += dtv * v[i][0]; x[i][1] += dtv * v[i][1]; x[i][2] += dtv * v[i][2]; - if (fabs(spin[i])==1) { + if (abs(spin[i])==1) { ervel[i] += dtfm * erforce[i] / mefactor; eradius[i] += dtv * ervel[i]; } @@ -136,7 +137,7 @@ void FixNVEEff::final_integrate() v[i][0] += dtfm * f[i][0]; v[i][1] += dtfm * f[i][1]; v[i][2] += dtfm * f[i][2]; - if (fabs(spin[i])==1) + if (abs(spin[i])==1) ervel[i] += dtfm * erforce[i] / mefactor; } } diff --git a/src/USER-EFF/fix_nvt_sllod_eff.cpp b/src/USER-EFF/fix_nvt_sllod_eff.cpp index 95e52c1403..46b49331b0 100644 --- a/src/USER-EFF/fix_nvt_sllod_eff.cpp +++ b/src/USER-EFF/fix_nvt_sllod_eff.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "math.h" +#include "stdlib.h" #include "fix_nvt_sllod_eff.h" #include "math_extra.h" #include "atom.h" @@ -122,7 +123,7 @@ void FixNVTSllodEff::nh_v_temp() v[i][1] = v[i][1]*factor_eta - dthalf*vdelu[1]; v[i][2] = v[i][2]*factor_eta - dthalf*vdelu[2]; temperature->restore_bias(i,v[i]); - if (fabs(spin[i])==1) + if (abs(spin[i])==1) ervel[i] = ervel[i]*factor_eta - dthalf*sqrt(vdelu[0]*vdelu[0]+vdelu[1]*vdelu[1]+vdelu[2]*vdelu[2]); } diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp index c72c2c97d0..dcbca2debc 100644 --- a/src/USER-MISC/fix_ttm_mod.cpp +++ b/src/USER-MISC/fix_ttm_mod.cpp @@ -380,12 +380,10 @@ void FixTTMMod::post_force(int vflag) if (left_ynode == -1) left_ynode = nynodes - 1; if (left_znode == -1) left_znode = nznodes - 1; double T_i = T_electron[ixnode][iynode][iznode]; - double T_il = T_electron[left_xnode][iynode][iznode]; double T_ir = T_electron[right_xnode][iynode][iznode]; double T_iu = T_electron[ixnode][right_ynode][iznode]; double T_if = T_electron[ixnode][iynode][right_znode]; double C_i = el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity; - double C_il = el_properties(T_electron[left_xnode][iynode][iznode]).el_heat_capacity; double C_ir = el_properties(T_electron[right_xnode][iynode][iznode]).el_heat_capacity; double C_iu = el_properties(T_electron[ixnode][right_ynode][iznode]).el_heat_capacity; double C_if = el_properties(T_electron[ixnode][iynode][right_znode]).el_heat_capacity; diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp index 4ffe9c4c13..7197767b4a 100644 --- a/src/compute_chunk_atom.cpp +++ b/src/compute_chunk_atom.cpp @@ -629,7 +629,6 @@ void ComputeChunkAtom::compute_ichunk() if (binflag) { for (i = 0; i < nlocal; i++) { if (exclude[i]) continue; - int old = ichunk[i]; if (hash->find(ichunk[i]) == hash->end()) exclude[i] = 1; else ichunk[i] = hash->find(ichunk[i])->second; } @@ -672,7 +671,6 @@ void ComputeChunkAtom::compute_ichunk() // if newly calculated IDs need to persist, store them in fixstore // yes if idsflag = ONCE or idsflag = NFREQ and lock is in place - int save = 0; if (idsflag == ONCE || (idsflag == NFREQ && lockfix)) { double *vstore = fixstore->vstore; int nlocal = atom->nlocal; @@ -867,7 +865,6 @@ void ComputeChunkAtom::assign_chunk_ids() if (argindex == 0) { double *vec = fchunk->vector_atom; - int n = nlocal; for (i = 0; i < nlocal; i++) { if (exclude[i]) continue; ichunk[i] = static_cast (vec[i]); @@ -1201,10 +1198,8 @@ void ComputeChunkAtom::atom2bin1d() int i,ibin; double *boxlo,*boxhi,*prd; double xremap; - double lamda[3]; double **x = atom->x; - int *mask = atom->mask; int nlocal = atom->nlocal; int idim = dim[0]; @@ -1275,10 +1270,8 @@ void ComputeChunkAtom::atom2bin2d() int i,ibin,i1bin,i2bin; double *boxlo,*boxhi,*prd; double xremap,yremap; - double lamda[3]; double **x = atom->x; - int *mask = atom->mask; int nlocal = atom->nlocal; int idim = dim[0]; @@ -1380,10 +1373,8 @@ void ComputeChunkAtom::atom2bin3d() int i,ibin,i1bin,i2bin,i3bin; double *boxlo,*boxhi,*prd; double xremap,yremap,zremap; - double lamda[3]; double **x = atom->x; - int *mask = atom->mask; int nlocal = atom->nlocal; int idim = dim[0]; diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index fdd800f3a7..2d36bdf0b7 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -384,8 +384,6 @@ void ComputeTempChunk::compute_vector() void ComputeTempChunk::compute_array() { - int index; - invoked_array = update->ntimestep; // compute chunk/atom assigns atoms to chunk IDs @@ -394,7 +392,6 @@ void ComputeTempChunk::compute_array() nchunk = cchunk->setup_chunks(); cchunk->compute_ichunk(); - int *ichunk = cchunk->ichunk; if (nchunk > maxchunk) allocate(); size_array_rows = nchunk; @@ -573,7 +570,7 @@ void ComputeTempChunk::temperature(int icol) void ComputeTempChunk::kecom(int icol) { - int i,index; + int index; int *ichunk = cchunk->ichunk; // zero local per-chunk values @@ -582,7 +579,6 @@ void ComputeTempChunk::kecom(int icol) // per-chunk COM KE - double **v = atom->v; double *mass = atom->mass; double *rmass = atom->rmass; int *mask = atom->mask; @@ -629,7 +625,7 @@ void ComputeTempChunk::kecom(int icol) void ComputeTempChunk::internal(int icol) { - int i,index; + int index; int *ichunk = cchunk->ichunk; // zero local per-chunk values diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp index 220f1e9da5..6b49d98f05 100644 --- a/src/compute_torque_chunk.cpp +++ b/src/compute_torque_chunk.cpp @@ -84,7 +84,7 @@ void ComputeTorqueChunk::init() void ComputeTorqueChunk::compute_array() { - int i,j,index; + int i,index; double dx,dy,dz,massone; double unwrap[3]; diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index c56adbfd13..a471285724 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -140,7 +140,6 @@ void CreateBonds::command(int narg, char **arg) int i,j,ii,jj,inum,jnum,flag; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *ilist,*jlist,*numneigh,**firstneigh; - double factor_lj,factor_coul; inum = list->inum; ilist = list->ilist; diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index c4823cc01b..6ed4d211d1 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -25,6 +25,8 @@ #include "special.h" #include "error.h" +#include + using namespace LAMMPS_NS; enum{MULTI,ATOM,BOND,ANGLE,DIHEDRAL,IMPROPER,STATS}; diff --git a/src/neighbor.h b/src/neighbor.h index 01402ab339..8224a97e10 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -382,12 +382,6 @@ The number of nlocal + nghost atoms on a processor is limited by the size of a 32-bit integer with 2 bits removed for masking 1-2, 1-3, 1-4 neighbors. -W: Building an occasional neighobr list when atoms may have moved too far - -This can cause LAMMPS to crash when the neighbor list is built. -The solution is to check for building the regular neighbor lists -more frequently. - E: Domain too large for neighbor bins The domain has become extremely large so that neighbor bins cannot be