From 7547e1dae621f02e14e8e77bffc6ad3c6300e59e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 1 Jul 2019 17:10:21 -0400 Subject: [PATCH] make certain that the vector storage and the size_vector variable are consistent in computes --- src/ASPHERE/compute_temp_asphere.cpp | 2 +- src/BODY/compute_temp_body.cpp | 2 +- src/CORESHELL/compute_temp_cs.cpp | 2 +- src/SPIN/compute_spin.cpp | 2 +- src/USER-BOCS/compute_pressure_bocs.cpp | 6 +++--- src/USER-DRUDE/compute_temp_drude.cpp | 2 +- src/USER-EFF/compute_temp_deform_eff.cpp | 2 +- src/USER-EFF/compute_temp_region_eff.cpp | 2 +- src/USER-FEP/compute_fep.cpp | 2 +- src/USER-MISC/compute_temp_rotate.cpp | 2 +- src/compute_com.cpp | 2 +- src/compute_group_group.cpp | 2 +- src/compute_gyration.cpp | 2 +- src/compute_heat_flux.cpp | 2 +- src/compute_msd.cpp | 2 +- src/compute_pressure.cpp | 2 +- src/compute_temp.cpp | 2 +- src/compute_temp_chunk.cpp | 2 +- src/compute_temp_com.cpp | 2 +- src/compute_temp_deform.cpp | 2 +- src/compute_temp_partial.cpp | 2 +- src/compute_temp_ramp.cpp | 2 +- src/compute_temp_region.cpp | 2 +- src/compute_temp_sphere.cpp | 2 +- src/compute_vacf.cpp | 2 +- 25 files changed, 27 insertions(+), 27 deletions(-) diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp index 011d8cae80..651c228e41 100644 --- a/src/ASPHERE/compute_temp_asphere.cpp +++ b/src/ASPHERE/compute_temp_asphere.cpp @@ -78,7 +78,7 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS *lmp, int narg, char **arg) : if (mode == ROTATE) extra_dof = 0; - vector = new double[6]; + vector = new double[size_vector]; } diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp index 5446fb6d64..b560bdd11d 100644 --- a/src/BODY/compute_temp_body.cpp +++ b/src/BODY/compute_temp_body.cpp @@ -71,7 +71,7 @@ ComputeTempBody::ComputeTempBody(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal compute temp/body command"); } - vector = new double[6]; + vector = new double[size_vector]; } diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp index 03ebfa154d..dac0d60fce 100644 --- a/src/CORESHELL/compute_temp_cs.cpp +++ b/src/CORESHELL/compute_temp_cs.cpp @@ -101,7 +101,7 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) : // allocate memory - vector = new double[6]; + vector = new double[size_vector]; maxatom = 0; vint = NULL; diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 0a881e1de6..501b708c88 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -149,6 +149,6 @@ void ComputeSpin::compute_vector() void ComputeSpin::allocate() { - memory->create(vector,6,"compute/spin:vector"); + memory->create(vector,size_vector,"compute/spin:vector"); } diff --git a/src/USER-BOCS/compute_pressure_bocs.cpp b/src/USER-BOCS/compute_pressure_bocs.cpp index fc24efab4c..c43910ec6d 100644 --- a/src/USER-BOCS/compute_pressure_bocs.cpp +++ b/src/USER-BOCS/compute_pressure_bocs.cpp @@ -106,9 +106,9 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) : if (keflag && id_temp == NULL) error->all(FLERR,"Compute pressure/bocs requires temperature ID " - "to include kinetic energy"); + "to include kinetic energy"); - vector = new double[6]; + vector = new double[size_vector]; nvirial = 0; vptr = NULL; } @@ -365,7 +365,7 @@ void ComputePressureBocs::compute_vector() if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for " - "tensor components with kspace_style msm"); + "tensor components with kspace_style msm"); // invoke temperature if it hasn't been already diff --git a/src/USER-DRUDE/compute_temp_drude.cpp b/src/USER-DRUDE/compute_temp_drude.cpp index 27b525c07d..4830e950d0 100644 --- a/src/USER-DRUDE/compute_temp_drude.cpp +++ b/src/USER-DRUDE/compute_temp_drude.cpp @@ -46,7 +46,7 @@ ComputeTempDrude::ComputeTempDrude(LAMMPS *lmp, int narg, char **arg) : extlist[2] = extlist[3] = extlist[4] = extlist[5] = 1; tempflag = 0; // because does not compute a single temperature (scalar and vector) - vector = new double[6]; + vector = new double[size_vector]; fix_drude = NULL; id_temp = NULL; temperature = NULL; diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp index 23abb4f99d..621eff210f 100644 --- a/src/USER-EFF/compute_temp_deform_eff.cpp +++ b/src/USER-EFF/compute_temp_deform_eff.cpp @@ -54,7 +54,7 @@ ComputeTempDeformEff::ComputeTempDeformEff(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp index 659bdfca5e..8cab690367 100644 --- a/src/USER-EFF/compute_temp_region_eff.cpp +++ b/src/USER-EFF/compute_temp_region_eff.cpp @@ -58,7 +58,7 @@ ComputeTempRegionEff::ComputeTempRegionEff(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp index 0e5f164f88..dc0b71e71b 100644 --- a/src/USER-FEP/compute_fep.cpp +++ b/src/USER-FEP/compute_fep.cpp @@ -53,7 +53,7 @@ ComputeFEP::ComputeFEP(LAMMPS *lmp, int narg, char **arg) : size_vector = 3; extvector = 0; - vector = new double[3]; + vector = new double[size_vector]; fepinitflag = 0; // avoid init to run entirely when called by write_data diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp index 66f1b8f5f7..36093bd1e1 100644 --- a/src/USER-MISC/compute_temp_rotate.cpp +++ b/src/USER-MISC/compute_temp_rotate.cpp @@ -46,7 +46,7 @@ ComputeTempRotate::ComputeTempRotate(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_com.cpp b/src/compute_com.cpp index 27606cbc6f..2496aa9446 100644 --- a/src/compute_com.cpp +++ b/src/compute_com.cpp @@ -29,7 +29,7 @@ ComputeCOM::ComputeCOM(LAMMPS *lmp, int narg, char **arg) : size_vector = 3; extvector = 0; - vector = new double[3]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp index e55f679b2e..17e8737350 100644 --- a/src/compute_group_group.cpp +++ b/src/compute_group_group.cpp @@ -105,7 +105,7 @@ ComputeGroupGroup::ComputeGroupGroup(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal compute group/group command"); } - vector = new double[3]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp index f8d19853e0..0e29c0d667 100644 --- a/src/compute_gyration.cpp +++ b/src/compute_gyration.cpp @@ -33,7 +33,7 @@ ComputeGyration::ComputeGyration(LAMMPS *lmp, int narg, char **arg) : extscalar = 0; extvector = 0; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp index e402da7842..0b37865034 100644 --- a/src/compute_heat_flux.cpp +++ b/src/compute_heat_flux.cpp @@ -70,7 +70,7 @@ ComputeHeatFlux::ComputeHeatFlux(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Compute heat/flux compute ID does not compute stress/atom"); - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp index fc47b2609a..608d3e6b33 100644 --- a/src/compute_msd.cpp +++ b/src/compute_msd.cpp @@ -115,7 +115,7 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : // displacement vector - vector = new double[4]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index dde02a5aed..978cad0cad 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -101,7 +101,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Compute pressure requires temperature ID " "to include kinetic energy"); - vector = new double[6]; + vector = new double[size_vector]; nvirial = 0; vptr = NULL; } diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp index f7d3a890ec..70a7734593 100644 --- a/src/compute_temp.cpp +++ b/src/compute_temp.cpp @@ -37,7 +37,7 @@ ComputeTemp::ComputeTemp(LAMMPS *lmp, int narg, char **arg) : extvector = 1; tempflag = 1; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index 920515e05c..396492e18d 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -125,7 +125,7 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) : // vector data - vector = new double[6]; + vector = new double[size_vector]; // chunk-based data diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp index f2ad40ea43..c46a17497f 100644 --- a/src/compute_temp_com.cpp +++ b/src/compute_temp_com.cpp @@ -39,7 +39,7 @@ ComputeTempCOM::ComputeTempCOM(LAMMPS *lmp, int narg, char **arg) : tempflag = 1; tempbias = 1; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp index 39780b5cf6..280c17dd08 100644 --- a/src/compute_temp_deform.cpp +++ b/src/compute_temp_deform.cpp @@ -48,7 +48,7 @@ ComputeTempDeform::ComputeTempDeform(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp index 4425aebdda..ee72ba3e74 100644 --- a/src/compute_temp_partial.cpp +++ b/src/compute_temp_partial.cpp @@ -49,7 +49,7 @@ ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp index ba572645f3..36e7f51ce4 100644 --- a/src/compute_temp_ramp.cpp +++ b/src/compute_temp_ramp.cpp @@ -101,7 +101,7 @@ ComputeTempRamp::ComputeTempRamp(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp index 4aa4dac0a1..0c54aeb63c 100644 --- a/src/compute_temp_region.cpp +++ b/src/compute_temp_region.cpp @@ -49,7 +49,7 @@ ComputeTempRegion::ComputeTempRegion(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp index 651da6dee5..23e74634b5 100644 --- a/src/compute_temp_sphere.cpp +++ b/src/compute_temp_sphere.cpp @@ -72,7 +72,7 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) : if (mode == ROTATE) extra_dof = 0; - vector = new double[6]; + vector = new double[size_vector]; // error checks diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp index 3ef3acf0bf..d46b8b5fa0 100644 --- a/src/compute_vacf.cpp +++ b/src/compute_vacf.cpp @@ -75,7 +75,7 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) : // displacement vector - vector = new double[4]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */