diff --git a/src/.gitignore b/src/.gitignore index 6e8f637d95..b18bfe8a6e 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1010,6 +1010,6 @@ /pair_morse_smooth_linear.h /pair_smtbq.cpp /pair_smtbq.h -/pair_vashishta.cpp -/pair_vashishta.h +/pair_vashishta*.cpp +/pair_vashishta*.h diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp old mode 100755 new mode 100644 diff --git a/src/ASPHERE/compute_temp_asphere.h b/src/ASPHERE/compute_temp_asphere.h old mode 100755 new mode 100644 diff --git a/src/ASPHERE/fix_npt_asphere.cpp b/src/ASPHERE/fix_npt_asphere.cpp old mode 100755 new mode 100644 diff --git a/src/ASPHERE/fix_npt_asphere.h b/src/ASPHERE/fix_npt_asphere.h old mode 100755 new mode 100644 diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp old mode 100755 new mode 100644 diff --git a/src/ASPHERE/fix_nve_asphere.h b/src/ASPHERE/fix_nve_asphere.h old mode 100755 new mode 100644 diff --git a/src/ASPHERE/fix_nve_asphere_noforce.h b/src/ASPHERE/fix_nve_asphere_noforce.h old mode 100755 new mode 100644 diff --git a/src/ASPHERE/fix_nvt_asphere.cpp b/src/ASPHERE/fix_nvt_asphere.cpp old mode 100755 new mode 100644 diff --git a/src/ASPHERE/fix_nvt_asphere.h b/src/ASPHERE/fix_nvt_asphere.h old mode 100755 new mode 100644 diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp old mode 100755 new mode 100644 diff --git a/src/ASPHERE/pair_gayberne.h b/src/ASPHERE/pair_gayberne.h old mode 100755 new mode 100644 diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp old mode 100755 new mode 100644 diff --git a/src/ASPHERE/pair_resquared.h b/src/ASPHERE/pair_resquared.h old mode 100755 new mode 100644 diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp old mode 100755 new mode 100644 diff --git a/src/BODY/compute_temp_body.h b/src/BODY/compute_temp_body.h old mode 100755 new mode 100644 diff --git a/src/BODY/fix_npt_body.cpp b/src/BODY/fix_npt_body.cpp old mode 100755 new mode 100644 diff --git a/src/BODY/fix_npt_body.h b/src/BODY/fix_npt_body.h old mode 100755 new mode 100644 diff --git a/src/BODY/fix_nvt_body.cpp b/src/BODY/fix_nvt_body.cpp old mode 100755 new mode 100644 diff --git a/src/BODY/fix_nvt_body.h b/src/BODY/fix_nvt_body.h old mode 100755 new mode 100644 diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp old mode 100755 new mode 100644 diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp old mode 100755 new mode 100644 diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp old mode 100755 new mode 100644 diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.h b/src/DIPOLE/pair_lj_cut_dipole_cut.h old mode 100755 new mode 100644 diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp old mode 100755 new mode 100644 diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.h b/src/DIPOLE/pair_lj_cut_dipole_long.h old mode 100755 new mode 100644 diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp old mode 100755 new mode 100644 diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h old mode 100755 new mode 100644 diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp old mode 100755 new mode 100644 diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.h b/src/GPU/pair_lj_cut_dipole_cut_gpu.h old mode 100755 new mode 100644 diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp old mode 100755 new mode 100644 diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.h b/src/GPU/pair_lj_sf_dipole_sf_gpu.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/compute_temp_kokkos.cpp b/src/KOKKOS/compute_temp_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/compute_temp_kokkos.h b/src/KOKKOS/compute_temp_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_deform_kokkos.cpp b/src/KOKKOS/fix_deform_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_nh_kokkos.h b/src/KOKKOS/fix_nh_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_nph_kokkos.cpp b/src/KOKKOS/fix_nph_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_nph_kokkos.h b/src/KOKKOS/fix_nph_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_npt_kokkos.cpp b/src/KOKKOS/fix_npt_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_npt_kokkos.h b/src/KOKKOS/fix_npt_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_nvt_kokkos.h b/src/KOKKOS/fix_nvt_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.cpp b/src/KOKKOS/fix_wall_reflect_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/fix_wall_reflect_kokkos.h b/src/KOKKOS/fix_wall_reflect_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp old mode 100755 new mode 100644 diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h old mode 100755 new mode 100644 diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp old mode 100755 new mode 100644 diff --git a/src/KSPACE/pair_lj_long_tip4p_long.h b/src/KSPACE/pair_lj_long_tip4p_long.h old mode 100755 new mode 100644 diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp old mode 100755 new mode 100644 diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h old mode 100755 new mode 100644 diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp old mode 100755 new mode 100644 diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h old mode 100755 new mode 100644 diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp old mode 100755 new mode 100644 diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h old mode 100755 new mode 100644 diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi old mode 100755 new mode 100644 diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich b/src/MAKE/OPTIONS/Makefile.intel_cpu_mpich old mode 100755 new mode 100644 diff --git a/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi b/src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi old mode 100755 new mode 100644 diff --git a/src/MAKE/OPTIONS/Makefile.knl b/src/MAKE/OPTIONS/Makefile.knl old mode 100755 new mode 100644 diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp old mode 100755 new mode 100644 diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h old mode 100755 new mode 100644 diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp old mode 100755 new mode 100644 diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h old mode 100755 new mode 100644 diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp old mode 100755 new mode 100644 diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h old mode 100755 new mode 100644 diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h old mode 100755 new mode 100644 diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp old mode 100755 new mode 100644 diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h old mode 100755 new mode 100644 diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp old mode 100755 new mode 100644 diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h old mode 100755 new mode 100644 diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp old mode 100755 new mode 100644 diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h old mode 100755 new mode 100644 diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp old mode 100755 new mode 100644 diff --git a/src/MC/fix_tfmc.h b/src/MC/fix_tfmc.h old mode 100755 new mode 100644 diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp old mode 100755 new mode 100644 diff --git a/src/Makefile b/src/Makefile old mode 100755 new mode 100644 diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h old mode 100755 new mode 100644 diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h index 1368d164b6..d9885998be 100644 --- a/src/SHOCK/fix_append_atoms.h +++ b/src/SHOCK/fix_append_atoms.h @@ -79,8 +79,7 @@ must be of type m (shrink/minimum). E: Bad fix ID in fix append/atoms command -The value of the fix_id for keyword spatial must start with the suffix -f_. +The value of the fix_id for keyword spatial must start with 'f_'. E: Invalid basis setting in fix append/atoms command diff --git a/src/USER-INTEL/bond_fene_intel.cpp b/src/USER-INTEL/bond_fene_intel.cpp old mode 100755 new mode 100644 diff --git a/src/USER-INTEL/bond_fene_intel.h b/src/USER-INTEL/bond_fene_intel.h old mode 100755 new mode 100644 diff --git a/src/USER-INTEL/fix_nve_asphere_intel.cpp b/src/USER-INTEL/fix_nve_asphere_intel.cpp old mode 100755 new mode 100644 diff --git a/src/USER-INTEL/fix_nve_asphere_intel.h b/src/USER-INTEL/fix_nve_asphere_intel.h old mode 100755 new mode 100644 diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp old mode 100755 new mode 100644 diff --git a/src/USER-INTEL/pair_sw_intel.h b/src/USER-INTEL/pair_sw_intel.h old mode 100755 new mode 100644 diff --git a/src/USER-LB/README b/src/USER-LB/README old mode 100755 new mode 100644 diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp old mode 100755 new mode 100644 diff --git a/src/USER-LB/fix_lb_fluid.h b/src/USER-LB/fix_lb_fluid.h old mode 100755 new mode 100644 diff --git a/src/USER-LB/fix_lb_momentum.cpp b/src/USER-LB/fix_lb_momentum.cpp old mode 100755 new mode 100644 diff --git a/src/USER-LB/fix_lb_momentum.h b/src/USER-LB/fix_lb_momentum.h old mode 100755 new mode 100644 diff --git a/src/USER-LB/fix_lb_pc.cpp b/src/USER-LB/fix_lb_pc.cpp old mode 100755 new mode 100644 diff --git a/src/USER-LB/fix_lb_pc.h b/src/USER-LB/fix_lb_pc.h old mode 100755 new mode 100644 diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp old mode 100755 new mode 100644 diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.h b/src/USER-LB/fix_lb_rigid_pc_sphere.h old mode 100755 new mode 100644 diff --git a/src/USER-LB/fix_lb_viscous.cpp b/src/USER-LB/fix_lb_viscous.cpp old mode 100755 new mode 100644 diff --git a/src/USER-LB/fix_lb_viscous.h b/src/USER-LB/fix_lb_viscous.h old mode 100755 new mode 100644 diff --git a/src/USER-MISC/fix_ti_rs.cpp b/src/USER-MISC/fix_ti_rs.cpp old mode 100755 new mode 100644 diff --git a/src/USER-MISC/fix_ti_rs.h b/src/USER-MISC/fix_ti_rs.h old mode 100755 new mode 100644 diff --git a/src/USER-MISC/fix_ti_spring.cpp b/src/USER-MISC/fix_ti_spring.cpp old mode 100755 new mode 100644 diff --git a/src/USER-MISC/fix_ti_spring.h b/src/USER-MISC/fix_ti_spring.h old mode 100755 new mode 100644 diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp index f7b81c7206..4bf90fdca3 100644 --- a/src/USER-MISC/fix_ttm_mod.cpp +++ b/src/USER-MISC/fix_ttm_mod.cpp @@ -282,7 +282,6 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) : if (me == 0) read_initial_electron_temperatures(fpr); MPI_Bcast(&T_electron[0][0][0],total_nnodes,MPI_DOUBLE,0,world); fclose(fpr); - fclose(fpr_2); } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp old mode 100755 new mode 100644 diff --git a/src/USER-MISC/pair_edip.h b/src/USER-MISC/pair_edip.h old mode 100755 new mode 100644 diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.cpp b/src/USER-MISC/pair_lj_sf_dipole_sf.cpp old mode 100755 new mode 100644 diff --git a/src/USER-MISC/pair_lj_sf_dipole_sf.h b/src/USER-MISC/pair_lj_sf_dipole_sf.h old mode 100755 new mode 100644 diff --git a/src/USER-OMP/msm_omp.cpp b/src/USER-OMP/msm_omp.cpp old mode 100755 new mode 100644 diff --git a/src/USER-OMP/msm_omp.h b/src/USER-OMP/msm_omp.h old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_born_coul_msm_omp.cpp b/src/USER-OMP/pair_born_coul_msm_omp.cpp old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_born_coul_msm_omp.h b/src/USER-OMP/pair_born_coul_msm_omp.h old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.cpp b/src/USER-OMP/pair_buck_coul_msm_omp.cpp old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_buck_coul_msm_omp.h b/src/USER-OMP/pair_buck_coul_msm_omp.h old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_coul_msm_omp.cpp b/src/USER-OMP/pair_coul_msm_omp.cpp old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_coul_msm_omp.h b/src/USER-OMP/pair_coul_msm_omp.h old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h b/src/USER-OMP/pair_lj_charmm_coul_msm_omp.h old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_msm_omp.cpp old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_lj_cut_coul_msm_omp.h b/src/USER-OMP/pair_lj_cut_coul_msm_omp.h old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.cpp old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h b/src/USER-OMP/pair_lj_cut_dipole_cut_omp.h old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp old mode 100755 new mode 100644 diff --git a/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h b/src/USER-OMP/pair_lj_sf_dipole_sf_omp.h old mode 100755 new mode 100644 diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp old mode 100755 new mode 100644 diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h old mode 100755 new mode 100644 diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp old mode 100755 new mode 100644 diff --git a/src/compute_pe_atom.h b/src/compute_pe_atom.h old mode 100755 new mode 100644 diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp old mode 100755 new mode 100644 diff --git a/src/compute_vacf.h b/src/compute_vacf.h old mode 100755 new mode 100644 diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp old mode 100755 new mode 100644 diff --git a/src/dump_cfg.h b/src/dump_cfg.h old mode 100755 new mode 100644 diff --git a/src/fix_controller.h b/src/fix_controller.h old mode 100755 new mode 100644 diff --git a/src/fix_shear_history.cpp b/src/fix_shear_history.cpp index 2577c16be8..8e8c1bb53b 100644 --- a/src/fix_shear_history.cpp +++ b/src/fix_shear_history.cpp @@ -29,13 +29,13 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{NPARTNER,PERPARTNER}; +enum{DEFAULT,NPARTNER,PERPARTNER}; /* ---------------------------------------------------------------------- */ FixShearHistory::FixShearHistory(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), - npartner(NULL), partner(NULL), shearpartner(NULL), ipage(NULL), dpage(NULL) + npartner(NULL), partner(NULL), shearpartner(NULL), pair(NULL), ipage(NULL), dpage(NULL) { if (narg != 4) error->all(FLERR,"Illegal fix SHEAR_HISTORY commmand"); @@ -71,6 +71,7 @@ FixShearHistory::FixShearHistory(LAMMPS *lmp, int narg, char **arg) : maxtouch = 0; nlocal_neigh = nall_neigh = 0; + commflag = DEFAULT; } /* ---------------------------------------------------------------------- */ @@ -87,6 +88,14 @@ FixShearHistory::~FixShearHistory() memory->destroy(npartner); memory->sfree(partner); memory->sfree(shearpartner); + + // to better detect use-after-delete errors + + pair = NULL; + npartner = NULL; + partner = NULL; + shearpartner = NULL; + delete [] ipage; delete [] dpage; } @@ -609,7 +618,7 @@ int FixShearHistory::pack_reverse_comm(int n, int first, double *buf) m += dnum; } } - } + } else error->all(FLERR,"Unsupported comm mode in shear history"); return m; } @@ -640,7 +649,7 @@ void FixShearHistory::unpack_reverse_comm(int n, int *list, double *buf) m += dnum; } } - } + } else error->all(FLERR,"Unsupported comm mode in shear history"); } /* ---------------------------------------------------------------------- diff --git a/src/math_extra.h b/src/math_extra.h old mode 100755 new mode 100644