From 9c8431bf87dda3d7b87f5acbfc99f7dc79890225 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Jan 2022 06:55:06 -0500
Subject: [PATCH] correct calls to memset()

---
 src/EXTRA-FIX/fix_gle.cpp       | 5 ++---
 src/EXTRA-PAIR/pair_e3b.cpp     | 3 +--
 src/EXTRA-PAIR/pair_e3b.h       | 1 -
 src/MOLECULE/fix_cmap.cpp       | 2 +-
 src/REAXFF/fix_acks2_reaxff.cpp | 2 +-
 src/REAXFF/fix_qeq_reaxff.cpp   | 2 +-
 6 files changed, 6 insertions(+), 9 deletions(-)

diff --git a/src/EXTRA-FIX/fix_gle.cpp b/src/EXTRA-FIX/fix_gle.cpp
index d7061e199c..acb7b84fe1 100644
--- a/src/EXTRA-FIX/fix_gle.cpp
+++ b/src/EXTRA-FIX/fix_gle.cpp
@@ -211,6 +211,8 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) :
   S  = new double[ns1sq];
   TT = new double[ns1sq];
   ST = new double[ns1sq];
+  memset(A,0,sizeof(double)*ns1sq);
+  memset(C,0,sizeof(double)*ns1sq);
 
   // start temperature (t ramp)
   t_start = utils::numeric(FLERR,arg[4],false,lmp);
@@ -223,7 +225,6 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) :
 
   // LOADING A matrix
   char *fname = arg[7];
-  memset(A, ns1sq, sizeof(double));
   if (comm->me == 0) {
     PotentialFileReader reader(lmp,fname,"fix gle A matrix");
     try {
@@ -256,14 +257,12 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) :
   if (fnoneq == 0) {
     t_target=t_start;
     const double kT = t_target * force->boltz / force->mvv2e;
-    memset(C,0,sizeof(double)*ns1sq);
     for (int i=0; i<ns1sq; i+=(ns+2))
       C[i]=kT;
 
   } else {
 
     // LOADING C matrix
-    memset(C, ns1sq, sizeof(double));
     if (comm->me == 0) {
       PotentialFileReader reader(lmp,fname,"fix gle C matrix");
       try {
diff --git a/src/EXTRA-PAIR/pair_e3b.cpp b/src/EXTRA-PAIR/pair_e3b.cpp
index 7e865ac6f8..3af8e754c0 100644
--- a/src/EXTRA-PAIR/pair_e3b.cpp
+++ b/src/EXTRA-PAIR/pair_e3b.cpp
@@ -99,7 +99,7 @@ void PairE3B::compute(int eflag, int vflag)
 
   ev_init(eflag, vflag);
   //clear sumExp array
-  memset(sumExp, 0.0, nbytes);
+  memset(sumExp, 0, sizeof(double)*maxID);
 
   evdwl = 0.0;
   pvector[0] = pvector[1] = pvector[2] = pvector[3] = 0.0;
@@ -364,7 +364,6 @@ void PairE3B::allocateE3B()
   maxID = find_maxID();
   if (!natoms) error->all(FLERR, "No atoms found");
   memory->create(sumExp, maxID, "pair:sumExp");
-  nbytes = sizeof(double) * maxID;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EXTRA-PAIR/pair_e3b.h b/src/EXTRA-PAIR/pair_e3b.h
index f6cf916918..1f38c18293 100644
--- a/src/EXTRA-PAIR/pair_e3b.h
+++ b/src/EXTRA-PAIR/pair_e3b.h
@@ -50,7 +50,6 @@ class PairE3B : public Pair {
   int **pairO, ***pairH;       // pair lists
   double ***exps, ****del3, ***fpair3, *sumExp;
   int maxID;        //size of global sumExp array
-  size_t nbytes;    //size of sumExp array in bytes
   int natoms;       //to make sure number of atoms is constant
 
   virtual void allocate();
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index c6e356e829..34f54ef26c 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -637,7 +637,7 @@ void FixCMAP::read_grid_map(char *cmapfile)
 {
   if (comm->me == 0) {
     try {
-      memset(&cmapgrid[0][0][0], 6*CMAPDIM*CMAPDIM, sizeof(double));
+      memset(&cmapgrid[0][0][0], 0, 6*CMAPDIM*CMAPDIM*sizeof(double));
       PotentialFileReader reader(lmp, cmapfile, "cmap grid");
 
       // there are six maps in this order.
diff --git a/src/REAXFF/fix_acks2_reaxff.cpp b/src/REAXFF/fix_acks2_reaxff.cpp
index b6789b1b2e..21cce5b55a 100644
--- a/src/REAXFF/fix_acks2_reaxff.cpp
+++ b/src/REAXFF/fix_acks2_reaxff.cpp
@@ -429,7 +429,7 @@ void FixACKS2ReaxFF::compute_X()
   double **x = atom->x;
   int *mask = atom->mask;
 
-  memset(X_diag,0.0,atom->nmax*sizeof(double));
+  memset(X_diag,0,atom->nmax*sizeof(double));
 
   // fill in the X matrix
   m_fill = 0;
diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp
index fa8fa79e00..08a4e21fe5 100644
--- a/src/REAXFF/fix_qeq_reaxff.cpp
+++ b/src/REAXFF/fix_qeq_reaxff.cpp
@@ -1084,7 +1084,7 @@ void FixQEqReaxFF::vector_add(double* dest, double c, double* v, int k)
 
 void FixQEqReaxFF::get_chi_field()
 {
-  memset(&chi_field[0],0.0,atom->nmax*sizeof(double));
+  memset(&chi_field[0],0,atom->nmax*sizeof(double));
   if (!efield) return;
 
   const double * const *x = (const double * const *)atom->x;