From 1f2a7add780675aa7e294c07d4f2a5b930727681 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Sat, 26 Mar 2011 00:50:29 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5836
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/CLASS2/angle_class2.cpp | 66 +++----
src/CLASS2/bond_class2.cpp | 20 +-
src/CLASS2/dihedral_class2.cpp | 215 ++++++++++------------
src/CLASS2/improper_class2.cpp | 57 +++---
src/KSPACE/pair_coul_long.cpp | 48 ++---
src/KSPACE/pair_lj_charmm_coul_long.cpp | 48 ++---
src/KSPACE/pair_lj_cut_coul_long.cpp | 48 ++---
src/KSPACE/pppm.cpp | 26 ++-
src/MANYBODY/fix_qeq_comb.cpp | 24 +--
src/MANYBODY/pair_airebo.cpp | 27 ++-
src/MANYBODY/pair_comb.cpp | 6 +-
src/MANYBODY/pair_eam.cpp | 27 ++-
src/MANYBODY/pair_eim.cpp | 12 +-
src/MANYBODY/pair_sw.cpp | 2 +-
src/MANYBODY/pair_tersoff.cpp | 4 +-
src/MANYBODY/pair_tersoff_zbl.cpp | 2 +-
src/MEAM/pair_meam.cpp | 87 +++++----
src/MOLECULE/angle_charmm.cpp | 20 +-
src/MOLECULE/angle_cosine.cpp | 8 +-
src/MOLECULE/angle_cosine_periodic.cpp | 17 +-
src/MOLECULE/angle_cosine_squared.cpp | 12 +-
src/MOLECULE/angle_harmonic.cpp | 12 +-
src/MOLECULE/angle_hybrid.cpp | 12 +-
src/MOLECULE/angle_table.cpp | 78 ++++----
src/MOLECULE/bond_fene.cpp | 20 +-
src/MOLECULE/bond_fene_expand.cpp | 24 +--
src/MOLECULE/bond_harmonic.cpp | 12 +-
src/MOLECULE/bond_morse.cpp | 16 +-
src/MOLECULE/bond_nonlinear.cpp | 16 +-
src/MOLECULE/bond_quartic.cpp | 24 +--
src/MOLECULE/bond_table.cpp | 78 ++++----
src/MOLECULE/dihedral_charmm.cpp | 33 ++--
src/MOLECULE/dihedral_harmonic.cpp | 27 ++-
src/MOLECULE/dihedral_helix.cpp | 16 +-
src/MOLECULE/dihedral_hybrid.cpp | 8 +-
src/MOLECULE/dihedral_multi_harmonic.cpp | 24 +--
src/MOLECULE/dihedral_opls.cpp | 20 +-
src/MOLECULE/fix_bond_break.cpp | 14 +-
src/MOLECULE/fix_bond_create.cpp | 19 +-
src/MOLECULE/fix_bond_swap.cpp | 6 +-
src/MOLECULE/improper_cvff.cpp | 17 +-
src/MOLECULE/improper_harmonic.cpp | 12 +-
src/MOLECULE/improper_hybrid.cpp | 8 +-
src/MOLECULE/improper_umbrella.cpp | 16 +-
src/PERI/compute_damage_atom.cpp | 7 +-
src/PERI/fix_peri_neigh.cpp | 17 +-
src/PERI/pair_peri_lps.cpp | 16 +-
src/PERI/pair_peri_pmb.cpp | 6 +-
src/POEMS/fix_poems.cpp | 10 +-
src/REAX/fix_reax_bonds.cpp | 4 +-
src/REAX/pair_reax.cpp | 56 +++---
src/REPLICA/fix_event.cpp | 5 +-
src/REPLICA/prd.cpp | 8 +-
src/REPLICA/tad.cpp | 18 +-
src/SRD/fix_srd.cpp | 120 ++++++------
src/USER-ACKLAND/compute_ackland_atom.cpp | 35 ++--
src/USER-CD-EAM/pair_cdeam.cpp | 20 +-
src/USER-CG-CMM/angle_cg_cmm.cpp | 28 +--
src/USER-CG-CMM/pair_cg_cmm_coul_long.cpp | 48 ++---
src/USER-EFF/compute_ke_atom_eff.cpp | 7 +-
src/USER-EFF/fix_langevin_eff.cpp | 7 +-
src/USER-EFF/pair_eff_cut.cpp | 14 +-
src/USER-EWALDN/pair_buck_coul.cpp | 48 ++---
src/USER-EWALDN/pair_lj_coul.cpp | 48 ++---
src/USER-IMD/fix_imd.cpp | 22 +--
src/USER-REAXC/fix_qeq_reax.cpp | 74 ++++----
src/USER-REAXC/fix_reax_c.cpp | 10 +-
src/USER-REAXC/pair_reax_c.cpp | 40 ++--
src/USER-REAXC/reaxc_tool_box.cpp | 2 +-
src/XTC/dump_xtc.cpp | 8 +-
src/angle.cpp | 6 +-
src/bond.cpp | 6 +-
src/bond_hybrid.cpp | 12 +-
src/compute.cpp | 19 +-
src/compute_angle_local.cpp | 7 +-
src/compute_atom_molecule.cpp | 17 +-
src/compute_bond_local.cpp | 7 +-
src/compute_centro_atom.cpp | 21 +--
src/compute_cluster_atom.cpp | 7 +-
src/compute_cna_atom.cpp | 13 +-
src/compute_com_molecule.cpp | 10 +-
src/compute_coord_atom.cpp | 7 +-
src/compute_dihedral_local.cpp | 7 +-
src/compute_gyration_molecule.cpp | 20 +-
src/compute_improper_local.cpp | 7 +-
src/compute_ke_atom.cpp | 6 +-
src/compute_msd_molecule.cpp | 10 +-
src/compute_pair_local.cpp | 7 +-
src/compute_pe_atom.cpp | 7 +-
src/compute_property_atom.cpp | 7 +-
src/compute_property_local.cpp | 7 +-
src/compute_property_molecule.cpp | 5 +-
src/compute_reduce.cpp | 7 +-
src/compute_reduce_region.cpp | 5 +-
src/compute_temp_profile.cpp | 6 +-
src/delete_atoms.cpp | 10 +-
src/dihedral.cpp | 6 +-
src/dump.cpp | 66 ++++---
src/dump_custom.cpp | 76 +++-----
src/dump_dcd.cpp | 4 +-
src/finish.cpp | 4 +-
src/fix_ave_correlate.cpp | 10 +-
src/fix_ave_histo.cpp | 21 +--
src/fix_ave_spatial.cpp | 38 ++--
src/fix_ave_time.cpp | 21 +--
src/fix_evaporate.cpp | 12 +-
src/fix_minimize.cpp | 14 +-
src/fix_nh.cpp | 5 +-
src/fix_orient_fcc.cpp | 2 +-
src/fix_read_restart.cpp | 5 +-
src/fix_rigid.cpp | 22 +--
src/fix_shake.cpp | 23 ++-
src/fix_shear_history.cpp | 5 +-
src/fix_ttm.cpp | 6 +-
src/improper.cpp | 6 +-
src/input.cpp | 4 +-
src/irregular.cpp | 41 ++---
src/memory.cpp | 2 +-
src/min.cpp | 21 +--
src/modify.cpp | 5 +-
src/neigh_list.cpp | 10 +-
src/output.cpp | 20 +-
src/pair.cpp | 6 +-
src/pair_table.cpp | 88 ++++-----
src/read_data.cpp | 8 +-
src/read_restart.cpp | 12 +-
src/replicate.cpp | 6 +-
src/timer.cpp | 4 +-
src/universe.cpp | 12 +-
src/variable.cpp | 22 +--
src/write_restart.cpp | 10 +-
131 files changed, 1304 insertions(+), 1522 deletions(-)
diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp
index 7a7e816afa..ed9f16285c 100644
--- a/src/CLASS2/angle_class2.cpp
+++ b/src/CLASS2/angle_class2.cpp
@@ -40,24 +40,24 @@ AngleClass2::AngleClass2(LAMMPS *lmp) : Angle(lmp) {}
AngleClass2::~AngleClass2()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(setflag_a);
- memory->sfree(setflag_bb);
- memory->sfree(setflag_ba);
-
- memory->sfree(theta0);
- memory->sfree(k2);
- memory->sfree(k3);
- memory->sfree(k4);
-
- memory->sfree(bb_k);
- memory->sfree(bb_r1);
- memory->sfree(bb_r2);
-
- memory->sfree(ba_k1);
- memory->sfree(ba_k2);
- memory->sfree(ba_r1);
- memory->sfree(ba_r2);
+ memory->destroy(setflag);
+ memory->destroy(setflag_a);
+ memory->destroy(setflag_bb);
+ memory->destroy(setflag_ba);
+
+ memory->destroy(theta0);
+ memory->destroy(k2);
+ memory->destroy(k3);
+ memory->destroy(k4);
+
+ memory->destroy(bb_k);
+ memory->destroy(bb_r1);
+ memory->destroy(bb_r2);
+
+ memory->destroy(ba_k1);
+ memory->destroy(ba_k2);
+ memory->destroy(ba_r1);
+ memory->destroy(ba_r2);
}
}
@@ -236,24 +236,24 @@ void AngleClass2::allocate()
allocated = 1;
int n = atom->nangletypes;
- theta0 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:theta0");
- k2 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k2");
- k3 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k3");
- k4 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k4");
+ memory->create(theta0,n+1,"angle:theta0");
+ memory->create(k2,n+1,"angle:k2");
+ memory->create(k3,n+1,"angle:k3");
+ memory->create(k4,n+1,"angle:k4");
- bb_k = (double *) memory->smalloc((n+1)*sizeof(double),"angle:bb_k");
- bb_r1 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:bb_r1");
- bb_r2 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:bb_r2");
+ memory->create(bb_k,n+1,"angle:bb_k");
+ memory->create(bb_r1,n+1,"angle:bb_r1");
+ memory->create(bb_r2,n+1,"angle:bb_r2");
- ba_k1 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:ba_k1");
- ba_k2 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:ba_k2");
- ba_r1 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:ba_r1");
- ba_r2 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:ba_r2");
+ memory->create(ba_k1,n+1,"angle:ba_k1");
+ memory->create(ba_k2,n+1,"angle:ba_k2");
+ memory->create(ba_r1,n+1,"angle:ba_r1");
+ memory->create(ba_r2,n+1,"angle:ba_r2");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag");
- setflag_a = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag_a");
- setflag_bb = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag_bb");
- setflag_ba = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag_ba");
+ memory->create(setflag,n+1,"angle:setflag");
+ memory->create(setflag_a,n+1,"angle:setflag_a");
+ memory->create(setflag_bb,n+1,"angle:setflag_bb");
+ memory->create(setflag_ba,n+1,"angle:setflag_ba");
for (int i = 1; i <= n; i++)
setflag[i] = setflag_a[i] = setflag_bb[i] = setflag_ba[i] = 0;
}
diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp
index 7bdce47522..39e797ad9e 100644
--- a/src/CLASS2/bond_class2.cpp
+++ b/src/CLASS2/bond_class2.cpp
@@ -37,11 +37,11 @@ BondClass2::BondClass2(LAMMPS *lmp) : Bond(lmp) {}
BondClass2::~BondClass2()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(r0);
- memory->sfree(k2);
- memory->sfree(k3);
- memory->sfree(k4);
+ memory->destroy(setflag);
+ memory->destroy(r0);
+ memory->destroy(k2);
+ memory->destroy(k3);
+ memory->destroy(k4);
}
}
@@ -114,12 +114,12 @@ void BondClass2::allocate()
allocated = 1;
int n = atom->nbondtypes;
- r0 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:r0");
- k2 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:k2");
- k3 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:k3");
- k4 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:k4");
+ memory->create(r0,n+1,"bond:r0");
+ memory->create(k2,n+1,"bond:k2");
+ memory->create(k3,n+1,"bond:k3");
+ memory->create(k4,n+1,"bond:k4");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"bond:setflag");
+ memory->create(setflag,n+1,"bond:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp
index df80d249a3..695333a565 100644
--- a/src/CLASS2/dihedral_class2.cpp
+++ b/src/CLASS2/dihedral_class2.cpp
@@ -49,53 +49,53 @@ DihedralClass2::DihedralClass2(LAMMPS *lmp) : Dihedral(lmp)
DihedralClass2::~DihedralClass2()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(setflag_d);
- memory->sfree(setflag_mbt);
- memory->sfree(setflag_ebt);
- memory->sfree(setflag_at);
- memory->sfree(setflag_aat);
- memory->sfree(setflag_bb13t);
-
- memory->sfree(k1);
- memory->sfree(k2);
- memory->sfree(k3);
- memory->sfree(phi1);
- memory->sfree(phi2);
- memory->sfree(phi3);
-
- memory->sfree(mbt_f1);
- memory->sfree(mbt_f2);
- memory->sfree(mbt_f3);
- memory->sfree(mbt_r0);
-
- memory->sfree(ebt_f1_1);
- memory->sfree(ebt_f2_1);
- memory->sfree(ebt_f3_1);
- memory->sfree(ebt_r0_1);
-
- memory->sfree(ebt_f1_2);
- memory->sfree(ebt_f2_2);
- memory->sfree(ebt_f3_2);
- memory->sfree(ebt_r0_2);
-
- memory->sfree(at_f1_1);
- memory->sfree(at_f2_1);
- memory->sfree(at_f3_1);
- memory->sfree(at_theta0_1);
-
- memory->sfree(at_f1_2);
- memory->sfree(at_f2_2);
- memory->sfree(at_f3_2);
- memory->sfree(at_theta0_2);
-
- memory->sfree(aat_k);
- memory->sfree(aat_theta0_1);
- memory->sfree(aat_theta0_2);
-
- memory->sfree(bb13t_k);
- memory->sfree(bb13t_r10);
- memory->sfree(bb13t_r30);
+ memory->destroy(setflag);
+ memory->destroy(setflag_d);
+ memory->destroy(setflag_mbt);
+ memory->destroy(setflag_ebt);
+ memory->destroy(setflag_at);
+ memory->destroy(setflag_aat);
+ memory->destroy(setflag_bb13t);
+
+ memory->destroy(k1);
+ memory->destroy(k2);
+ memory->destroy(k3);
+ memory->destroy(phi1);
+ memory->destroy(phi2);
+ memory->destroy(phi3);
+
+ memory->destroy(mbt_f1);
+ memory->destroy(mbt_f2);
+ memory->destroy(mbt_f3);
+ memory->destroy(mbt_r0);
+
+ memory->destroy(ebt_f1_1);
+ memory->destroy(ebt_f2_1);
+ memory->destroy(ebt_f3_1);
+ memory->destroy(ebt_r0_1);
+
+ memory->destroy(ebt_f1_2);
+ memory->destroy(ebt_f2_2);
+ memory->destroy(ebt_f3_2);
+ memory->destroy(ebt_r0_2);
+
+ memory->destroy(at_f1_1);
+ memory->destroy(at_f2_1);
+ memory->destroy(at_f3_1);
+ memory->destroy(at_theta0_1);
+
+ memory->destroy(at_f1_2);
+ memory->destroy(at_f2_2);
+ memory->destroy(at_f3_2);
+ memory->destroy(at_theta0_2);
+
+ memory->destroy(aat_k);
+ memory->destroy(aat_theta0_1);
+ memory->destroy(aat_theta0_2);
+
+ memory->destroy(bb13t_k);
+ memory->destroy(bb13t_r10);
+ memory->destroy(bb13t_r30);
}
}
@@ -565,80 +565,53 @@ void DihedralClass2::allocate()
allocated = 1;
int n = atom->ndihedraltypes;
- k1 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:k1");
- k2 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:k2");
- k3 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:k3");
- phi1 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:phi1");
- phi2 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:phi2");
- phi3 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:phi3");
-
- mbt_f1 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:mbt_f1");
- mbt_f2 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:mbt_f2");
- mbt_f3 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:mbt_f3");
- mbt_r0 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:mbt_r0");
-
- ebt_f1_1 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:ebt_f1_1");
- ebt_f2_1 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:ebt_f2_1");
- ebt_f3_1 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:ebt_f3_1");
- ebt_r0_1 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:ebt_r0_1");
-
- ebt_f1_2 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:ebt_f1_2");
- ebt_f2_2 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:ebt_f2_2");
- ebt_f3_2 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:ebt_f3_2");
- ebt_r0_2 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:ebt_r0_2");
-
- at_f1_1 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:at_f1_1");
- at_f2_1 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:at_f2_1");
- at_f3_1 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:at_f3_1");
- at_theta0_1 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:at_theta0_1");
-
- at_f1_2 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:at_f1_2");
- at_f2_2 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:at_f2_2");
- at_f3_2 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:at_f3_2");
- at_theta0_2 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:at_theta0_2");
-
- aat_k = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:aat_k");
- aat_theta0_1 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:aat_theta0_1");
- aat_theta0_2 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:aat_theta0_2");
-
- bb13t_k = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:bb13t_k");
- bb13t_r10 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:bb13t_r10");
- bb13t_r30 = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:bb13t_r30");
-
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"dihedral:setflag");
- setflag_d = (int *)
- memory->smalloc((n+1)*sizeof(int),"dihedral:setflag_d");
- setflag_mbt = (int *)
- memory->smalloc((n+1)*sizeof(int),"dihedral:setflag_mbt");
- setflag_ebt = (int *)
- memory->smalloc((n+1)*sizeof(int),"dihedral:setflag_ebt");
- setflag_at = (int *)
- memory->smalloc((n+1)*sizeof(int),"dihedral:setflag_at");
- setflag_aat = (int *)
- memory->smalloc((n+1)*sizeof(int),"dihedral:setflag_aat");
- setflag_bb13t = (int *)
- memory->smalloc((n+1)*sizeof(int),"dihedral:setflag_bb13t");
+ memory->create(k1,n+1,"dihedral:k1");
+ memory->create(k2,n+1,"dihedral:k2");
+ memory->create(k3,n+1,"dihedral:k3");
+ memory->create(phi1,n+1,"dihedral:phi1");
+ memory->create(phi2,n+1,"dihedral:phi2");
+ memory->create(phi3,n+1,"dihedral:phi3");
+
+ memory->create(mbt_f1,n+1,"dihedral:mbt_f1");
+ memory->create(mbt_f2,n+1,"dihedral:mbt_f2");
+ memory->create(mbt_f3,n+1,"dihedral:mbt_f3");
+ memory->create(mbt_r0,n+1,"dihedral:mbt_r0");
+
+ memory->create(ebt_f1_1,n+1,"dihedral:ebt_f1_1");
+ memory->create(ebt_f2_1,n+1,"dihedral:ebt_f2_1");
+ memory->create(ebt_f3_1,n+1,"dihedral:ebt_f3_1");
+ memory->create(ebt_r0_1,n+1,"dihedral:ebt_r0_1");
+
+ memory->create(ebt_f1_2,n+1,"dihedral:ebt_f1_2");
+ memory->create(ebt_f2_2,n+1,"dihedral:ebt_f2_2");
+ memory->create(ebt_f3_2,n+1,"dihedral:ebt_f3_2");
+ memory->create(ebt_r0_2,n+1,"dihedral:ebt_r0_2");
+
+ memory->create(at_f1_1,n+1,"dihedral:at_f1_1");
+ memory->create(at_f2_1,n+1,"dihedral:at_f2_1");
+ memory->create(at_f3_1,n+1,"dihedral:at_f3_1");
+ memory->create(at_theta0_1,n+1,"dihedral:at_theta0_1");
+
+ memory->create(at_f1_2,n+1,"dihedral:at_f1_2");
+ memory->create(at_f2_2,n+1,"dihedral:at_f2_2");
+ memory->create(at_f3_2,n+1,"dihedral:at_f3_2");
+ memory->create(at_theta0_2,n+1,"dihedral:at_theta0_2");
+
+ memory->create(aat_k,n+1,"dihedral:aat_k");
+ memory->create(aat_theta0_1,n+1,"dihedral:aat_theta0_1");
+ memory->create(aat_theta0_2,n+1,"dihedral:aat_theta0_2");
+
+ memory->create(bb13t_k,n+1,"dihedral:bb13t_k");
+ memory->create(bb13t_r10,n+1,"dihedral:bb13t_r10");
+ memory->create(bb13t_r30,n+1,"dihedral:bb13t_r30");
+
+ memory->create(setflag,n+1,"dihedral:setflag");
+ memory->create(setflag_d,n+1,"dihedral:setflag_d");
+ memory->create(setflag_mbt,n+1,"dihedral:setflag_mbt");
+ memory->create(setflag_ebt,n+1,"dihedral:setflag_ebt");
+ memory->create(setflag_at,n+1,"dihedral:setflag_at");
+ memory->create(setflag_aat,n+1,"dihedral:setflag_aat");
+ memory->create(setflag_bb13t,n+1,"dihedral:setflag_bb13t");
for (int i = 1; i <= n; i++)
setflag[i] = setflag_d[i] = setflag_mbt[i] = setflag_ebt[i] =
setflag_at[i] = setflag_aat[i] = setflag_bb13t[i] = 0;
diff --git a/src/CLASS2/improper_class2.cpp b/src/CLASS2/improper_class2.cpp
index 57ada4cfc3..fe2619d82c 100644
--- a/src/CLASS2/improper_class2.cpp
+++ b/src/CLASS2/improper_class2.cpp
@@ -45,19 +45,19 @@ ImproperClass2::ImproperClass2(LAMMPS *lmp) : Improper(lmp)
ImproperClass2::~ImproperClass2()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(setflag_i);
- memory->sfree(setflag_aa);
-
- memory->sfree(k0);
- memory->sfree(chi0);
-
- memory->sfree(aa_k1);
- memory->sfree(aa_k2);
- memory->sfree(aa_k3);
- memory->sfree(aa_theta0_1);
- memory->sfree(aa_theta0_2);
- memory->sfree(aa_theta0_3);
+ memory->destroy(setflag);
+ memory->destroy(setflag_i);
+ memory->destroy(setflag_aa);
+
+ memory->destroy(k0);
+ memory->destroy(chi0);
+
+ memory->destroy(aa_k1);
+ memory->destroy(aa_k2);
+ memory->destroy(aa_k3);
+ memory->destroy(aa_theta0_1);
+ memory->destroy(aa_theta0_2);
+ memory->destroy(aa_theta0_3);
}
}
@@ -501,24 +501,19 @@ void ImproperClass2::allocate()
allocated = 1;
int n = atom->nimpropertypes;
- k0 = (double *) memory->smalloc((n+1)*sizeof(double),"improper:k0");
- chi0 = (double *) memory->smalloc((n+1)*sizeof(double),"improper:chi0");
-
- aa_k1 = (double *) memory->smalloc((n+1)*sizeof(double),"improper:aa_k1");
- aa_k2 = (double *) memory->smalloc((n+1)*sizeof(double),"improper:aa_k2");
- aa_k3 = (double *) memory->smalloc((n+1)*sizeof(double),"improper:aa_k3");
- aa_theta0_1 = (double *)
- memory->smalloc((n+1)*sizeof(double),"improper:aa_theta0_1");
- aa_theta0_2 = (double *)
- memory->smalloc((n+1)*sizeof(double),"improper:aa_theta0_2");
- aa_theta0_3 = (double *)
- memory->smalloc((n+1)*sizeof(double),"improper:aa_theta0_3");
-
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"improper:setflag");
- setflag_i = (int *)
- memory->smalloc((n+1)*sizeof(int),"improper:setflag_i");
- setflag_aa = (int *)
- memory->smalloc((n+1)*sizeof(int),"improper:setflag_aa");
+ memory->create(k0,n+1,"improper:k0");
+ memory->create(chi0,n+1,"improper:chi0");
+
+ memory->create(aa_k1,n+1,"improper:aa_k1");
+ memory->create(aa_k2,n+1,"improper:aa_k2");
+ memory->create(aa_k3,n+1,"improper:aa_k3");
+ memory->create(aa_theta0_1,n+1,"improper:aa_theta0_1");
+ memory->create(aa_theta0_2,n+1,"improper:aa_theta0_2");
+ memory->create(aa_theta0_3,n+1,"improper:aa_theta0_3");
+
+ memory->create(setflag,n+1,"improper:setflag");
+ memory->create(setflag_i,n+1,"improper:setflag_i");
+ memory->create(setflag_aa,n+1,"improper:setflag_aa");
for (int i = 1; i <= n; i++)
setflag[i] = setflag_i[i] = setflag_aa[i] = 0;
}
diff --git a/src/KSPACE/pair_coul_long.cpp b/src/KSPACE/pair_coul_long.cpp
index b49d44a0d0..20ad916416 100644
--- a/src/KSPACE/pair_coul_long.cpp
+++ b/src/KSPACE/pair_coul_long.cpp
@@ -303,22 +303,22 @@ void PairCoulLong::init_tables()
if (ftable) free_tables();
- rtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:rtable");
- ftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ftable");
- ctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ctable");
- etable = (double *) memory->smalloc(ntable*sizeof(double),"pair:etable");
- drtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:drtable");
- dftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dftable");
- dctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dctable");
- detable = (double *) memory->smalloc(ntable*sizeof(double),"pair:detable");
+ memory->create(rtable,ntable,"pair:rtable");
+ memory->create(ftable,ntable,"pair:ftable");
+ memory->create(ctable,ntable,"pair:ctable");
+ memory->create(etable,ntable,"pair:etable");
+ memory->create(drtable,ntable,"pair:drtable");
+ memory->create(dftable,ntable,"pair:dftable");
+ memory->create(dctable,ntable,"pair:dctable");
+ memory->create(detable,ntable,"pair:detable");
if (cut_respa == NULL) {
vtable = ptable = dvtable = dptable = NULL;
} else {
- vtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:vtable");
- ptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ptable");
- dvtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dvtable");
- dptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dptable");
+ memory->create(vtable,ntable,"pair:vtable");
+ memory->create(ptable,ntable,"pair:ptable");
+ memory->create(dvtable,ntable,"pair:dvtable");
+ memory->create(dptable,ntable,"pair:dptable");
}
union_int_float_t rsq_lookup;
@@ -502,18 +502,18 @@ void PairCoulLong::read_restart_settings(FILE *fp)
void PairCoulLong::free_tables()
{
- memory->sfree(rtable);
- memory->sfree(drtable);
- memory->sfree(ftable);
- memory->sfree(dftable);
- memory->sfree(ctable);
- memory->sfree(dctable);
- memory->sfree(etable);
- memory->sfree(detable);
- memory->sfree(vtable);
- memory->sfree(dvtable);
- memory->sfree(ptable);
- memory->sfree(dptable);
+ memory->destroy(rtable);
+ memory->destroy(drtable);
+ memory->destroy(ftable);
+ memory->destroy(dftable);
+ memory->destroy(ctable);
+ memory->destroy(dctable);
+ memory->destroy(etable);
+ memory->destroy(detable);
+ memory->destroy(vtable);
+ memory->destroy(dvtable);
+ memory->destroy(ptable);
+ memory->destroy(dptable);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp
index d8b2b1c487..b4a78d39ee 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp
@@ -875,22 +875,22 @@ void PairLJCharmmCoulLong::init_tables()
if (ftable) free_tables();
- rtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:rtable");
- ftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ftable");
- ctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ctable");
- etable = (double *) memory->smalloc(ntable*sizeof(double),"pair:etable");
- drtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:drtable");
- dftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dftable");
- dctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dctable");
- detable = (double *) memory->smalloc(ntable*sizeof(double),"pair:detable");
+ memory->create(rtable,ntable,"pair:rtable");
+ memory->create(ftable,ntable,"pair:ftable");
+ memory->create(ctable,ntable,"pair:ctable");
+ memory->create(etable,ntable,"pair:etable");
+ memory->create(drtable,ntable,"pair:drtable");
+ memory->create(dftable,ntable,"pair:dftable");
+ memory->create(dctable,ntable,"pair:dctable");
+ memory->create(detable,ntable,"pair:detable");
if (cut_respa == NULL) {
vtable = ptable = dvtable = dptable = NULL;
} else {
- vtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:vtable");
- ptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ptable");
- dvtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dvtable");
- dptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dptable");
+ memory->create(vtable,ntable,"pair:vtable");
+ memory->create(ptable,ntable,"pair:ptable");
+ memory->create(dvtable,ntable,"pair:dvtable");
+ memory->create(dptable,ntable,"pair:dptable");
}
union_int_float_t rsq_lookup;
@@ -1112,18 +1112,18 @@ void PairLJCharmmCoulLong::read_restart_settings(FILE *fp)
void PairLJCharmmCoulLong::free_tables()
{
- memory->sfree(rtable);
- memory->sfree(drtable);
- memory->sfree(ftable);
- memory->sfree(dftable);
- memory->sfree(ctable);
- memory->sfree(dctable);
- memory->sfree(etable);
- memory->sfree(detable);
- memory->sfree(vtable);
- memory->sfree(dvtable);
- memory->sfree(ptable);
- memory->sfree(dptable);
+ memory->destroy(rtable);
+ memory->destroy(drtable);
+ memory->destroy(ftable);
+ memory->destroy(dftable);
+ memory->destroy(ctable);
+ memory->destroy(dctable);
+ memory->destroy(etable);
+ memory->destroy(detable);
+ memory->destroy(vtable);
+ memory->destroy(dvtable);
+ memory->destroy(ptable);
+ memory->destroy(dptable);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index cff7bf5df8..5273293575 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -831,22 +831,22 @@ void PairLJCutCoulLong::init_tables()
if (ftable) free_tables();
- rtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:rtable");
- ftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ftable");
- ctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ctable");
- etable = (double *) memory->smalloc(ntable*sizeof(double),"pair:etable");
- drtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:drtable");
- dftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dftable");
- dctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dctable");
- detable = (double *) memory->smalloc(ntable*sizeof(double),"pair:detable");
+ memory->create(rtable,ntable,"pair:rtable");
+ memory->create(ftable,ntable,"pair:ftable");
+ memory->create(ctable,ntable,"pair:ctable");
+ memory->create(etable,ntable,"pair:etable");
+ memory->create(drtable,ntable,"pair:drtable");
+ memory->create(dftable,ntable,"pair:dftable");
+ memory->create(dctable,ntable,"pair:dctable");
+ memory->create(detable,ntable,"pair:detable");
if (cut_respa == NULL) {
vtable = ptable = dvtable = dptable = NULL;
} else {
- vtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:vtable");
- ptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ptable");
- dvtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dvtable");
- dptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dptable");
+ memory->create(vtable,ntable*sizeof(double),"pair:vtable");
+ memory->create(ptable,ntable*sizeof(double),"pair:ptable");
+ memory->create(dvtable,ntable*sizeof(double),"pair:dvtable");
+ memory->create(dptable,ntable*sizeof(double),"pair:dptable");
}
union_int_float_t rsq_lookup;
@@ -1062,18 +1062,18 @@ void PairLJCutCoulLong::read_restart_settings(FILE *fp)
void PairLJCutCoulLong::free_tables()
{
- memory->sfree(rtable);
- memory->sfree(drtable);
- memory->sfree(ftable);
- memory->sfree(dftable);
- memory->sfree(ctable);
- memory->sfree(dctable);
- memory->sfree(etable);
- memory->sfree(detable);
- memory->sfree(vtable);
- memory->sfree(dvtable);
- memory->sfree(ptable);
- memory->sfree(dptable);
+ memory->destroy(rtable);
+ memory->destroy(drtable);
+ memory->destroy(ftable);
+ memory->destroy(dftable);
+ memory->destroy(ctable);
+ memory->destroy(dctable);
+ memory->destroy(etable);
+ memory->destroy(detable);
+ memory->destroy(vtable);
+ memory->destroy(dvtable);
+ memory->destroy(ptable);
+ memory->destroy(dptable);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index ab211f3d3a..9847c8ecdd 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -739,20 +739,18 @@ void PPPM::allocate()
memory->create3d_offset(vdz_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
nxlo_out,nxhi_out,"pppm:vdz_brick");
- density_fft =
- (double *) memory->smalloc(nfft_both*sizeof(double),"pppm:density_fft");
- greensfn =
- (double *) memory->smalloc(nfft_both*sizeof(double),"pppm:greensfn");
- work1 = (double *) memory->smalloc(2*nfft_both*sizeof(double),"pppm:work1");
- work2 = (double *) memory->smalloc(2*nfft_both*sizeof(double),"pppm:work2");
+ memory->create(density_fft,nfft_both,"pppm:density_fft");
+ memory->create(greensfn,nfft_both,"pppm:greensfn");
+ memory->create(work1,2*nfft_both,"pppm:work1");
+ memory->create(work2,2*nfft_both,"pppm:work2");
memory->create(vg,nfft_both,6,"pppm:vg");
memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm:fkx");
memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm:fky");
memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm:fkz");
- buf1 = (double *) memory->smalloc(nbuf*sizeof(double),"pppm:buf1");
- buf2 = (double *) memory->smalloc(nbuf*sizeof(double),"pppm:buf2");
+ memory->create(buf1,nbuf,"pppm:buf1");
+ memory->create(buf2,nbuf,"pppm:buf2");
// summation coeffs
@@ -794,18 +792,18 @@ void PPPM::deallocate()
memory->destroy3d_offset(vdy_brick,nzlo_out,nylo_out,nxlo_out);
memory->destroy3d_offset(vdz_brick,nzlo_out,nylo_out,nxlo_out);
- memory->sfree(density_fft);
- memory->sfree(greensfn);
- memory->sfree(work1);
- memory->sfree(work2);
+ memory->destroy(density_fft);
+ memory->destroy(greensfn);
+ memory->destroy(work1);
+ memory->destroy(work2);
memory->destroy(vg);
memory->destroy1d_offset(fkx,nxlo_fft);
memory->destroy1d_offset(fky,nylo_fft);
memory->destroy1d_offset(fkz,nzlo_fft);
- memory->sfree(buf1);
- memory->sfree(buf2);
+ memory->destroy(buf1);
+ memory->destroy(buf2);
delete [] gf_b;
memory->destroy2d_offset(rho1d,-order/2);
diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index 74ae3756df..3ef515acdd 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -74,9 +74,9 @@ FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
}
nmax = atom->nmax;
- qf = (double *) memory->smalloc(nmax*sizeof(double),"qeq:qf");
- q1 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q1");
- q2 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q2");
+ memory->create(qf,nmax,"qeq:qf");
+ memory->create(q1,nmax,"qeq:q1");
+ memory->create(q2,nmax,"qeq:q2");
vector_atom = qf;
// zero the vector since dump may access it on timestep 0
@@ -91,9 +91,9 @@ FixQEQComb::FixQEQComb(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
FixQEQComb::~FixQEQComb()
{
if (me == 0 && fp) fclose(fp);
- memory->sfree(qf);
- memory->sfree(q1);
- memory->sfree(q2);
+ memory->destroy(qf);
+ memory->destroy(q1);
+ memory->destroy(q2);
}
/* ---------------------------------------------------------------------- */
@@ -154,13 +154,13 @@ void FixQEQComb::post_force(int vflag)
// q2 = tmp storage of charge force for next iteration
if (atom->nmax > nmax) {
- memory->sfree(qf);
- memory->sfree(q1);
- memory->sfree(q2);
+ memory->destroy(qf);
+ memory->destroy(q1);
+ memory->destroy(q2);
nmax = atom->nmax;
- qf = (double *) memory->smalloc(nmax*sizeof(double),"qeq:qf");
- q1 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q1");
- q2 = (double *) memory->smalloc(nmax*sizeof(double),"qeq:q2");
+ memory->create(qf,nmax,"qeq:qf");
+ memory->create(q1,nmax,"qeq:q1");
+ memory->create(q2,nmax,"qeq:q2");
vector_atom = qf;
}
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index 16fa7e80c1..96ef31bbb7 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -65,12 +65,12 @@ PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp)
PairAIREBO::~PairAIREBO()
{
- memory->sfree(REBO_numneigh);
+ memory->destroy(REBO_numneigh);
memory->sfree(REBO_firstneigh);
- for (int i = 0; i < maxpage; i++) memory->sfree(pages[i]);
+ for (int i = 0; i < maxpage; i++) memory->destroy(pages[i]);
memory->sfree(pages);
- memory->sfree(nC);
- memory->sfree(nH);
+ memory->destroy(nC);
+ memory->destroy(nH);
if (allocated) {
memory->destroy(setflag);
@@ -308,16 +308,15 @@ void PairAIREBO::REBO_neigh()
if (nall > maxlocal) {
maxlocal = atom->nmax;
- memory->sfree(REBO_numneigh);
+ memory->destroy(REBO_numneigh);
memory->sfree(REBO_firstneigh);
- memory->sfree(nC);
- memory->sfree(nH);
- REBO_numneigh = (int *)
- memory->smalloc(maxlocal*sizeof(int),"AIREBO:numneigh");
- REBO_firstneigh = (int **)
- memory->smalloc(maxlocal*sizeof(int *),"AIREBO:firstneigh");
- nC = (double *) memory->smalloc(maxlocal*sizeof(double),"AIREBO:nC");
- nH = (double *) memory->smalloc(maxlocal*sizeof(double),"AIREBO:nH");
+ memory->destroy(nC);
+ memory->destroy(nH);
+ memory->create(REBO_numneigh,maxlocal,"AIREBO:numneigh");
+ REBO_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
+ "AIREBO:firstneigh");
+ memory->create(nC,maxlocal,"AIREBO:nC");
+ memory->create(nH,maxlocal,"AIREBO:nH");
}
allnum = list->inum + list->gnum;
@@ -3360,7 +3359,7 @@ void PairAIREBO::add_pages(int npage)
pages = (int **)
memory->srealloc(pages,maxpage*sizeof(int *),"AIREBO:pages");
for (int i = npage; i < maxpage; i++)
- pages[i] = (int *) memory->smalloc(pgsize*sizeof(int),"AIREBO:pages[i]");
+ memory->create(pages[i],pgsize,"AIREBO:pages[i]");
}
/* ----------------------------------------------------------------------
diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp
index c1ed538380..ea415b968d 100644
--- a/src/MANYBODY/pair_comb.cpp
+++ b/src/MANYBODY/pair_comb.cpp
@@ -80,7 +80,7 @@ PairComb::PairComb(LAMMPS *lmp) : Pair(lmp)
PairComb::~PairComb()
{
- memory->sfree(NCo);
+ memory->destroy(NCo);
if (elements)
for (int i = 0; i < nelements; i++) delete [] elements[i];
@@ -131,9 +131,9 @@ void PairComb::compute(int eflag, int vflag)
// grow coordination array if necessary
if (atom->nmax > nmax) {
- memory->sfree(NCo);
+ memory->destroy(NCo);
nmax = atom->nmax;
- NCo = (int *) memory->smalloc(nmax*sizeof(double),"pair:NCo");
+ memory->create(NCo,nmax,"pair:NCo");
}
double **x = atom->x;
diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index 464d424976..1da055a96b 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -69,8 +69,8 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
PairEAM::~PairEAM()
{
- memory->sfree(rho);
- memory->sfree(fp);
+ memory->destroy(rho);
+ memory->destroy(fp);
if (allocated) {
memory->destroy(setflag);
@@ -84,9 +84,9 @@ PairEAM::~PairEAM()
if (funcfl) {
for (int i = 0; i < nfuncfl; i++) {
delete [] funcfl[i].file;
- memory->sfree(funcfl[i].frho);
- memory->sfree(funcfl[i].rhor);
- memory->sfree(funcfl[i].zr);
+ memory->destroy(funcfl[i].frho);
+ memory->destroy(funcfl[i].rhor);
+ memory->destroy(funcfl[i].zr);
}
memory->sfree(funcfl);
}
@@ -138,11 +138,11 @@ void PairEAM::compute(int eflag, int vflag)
// need to be atom->nmax in length
if (atom->nmax > nmax) {
- memory->sfree(rho);
- memory->sfree(fp);
+ memory->destroy(rho);
+ memory->destroy(fp);
nmax = atom->nmax;
- rho = (double *) memory->smalloc(nmax*sizeof(double),"pair:rho");
- fp = (double *) memory->smalloc(nmax*sizeof(double),"pair:fp");
+ memory->create(rho,nmax,"pair:rho");
+ memory->create(fp,nmax,"pair:fp");
}
double **x = atom->x;
@@ -460,12 +460,9 @@ void PairEAM::read_file(char *filename)
MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world);
MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world);
- file->frho = (double *) memory->smalloc((file->nrho+1)*sizeof(double),
- "pair:frho");
- file->rhor = (double *) memory->smalloc((file->nr+1)*sizeof(double),
- "pair:rhor");
- file->zr = (double *) memory->smalloc((file->nr+1)*sizeof(double),
- "pair:zr");
+ memory->create(file->frho,(file->nrho+1),"pair:frho");
+ memory->create(file->rhor,(file->nr+1),"pair:rhor");
+ memory->create(file->zr,(file->nr+1),"pair:zr");
if (me == 0) grab(fptr,file->nrho,&file->frho[1]);
MPI_Bcast(&file->frho[1],file->nrho,MPI_DOUBLE,0,world);
diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp
index a7e4400ea3..cc7b702da8 100644
--- a/src/MANYBODY/pair_eim.cpp
+++ b/src/MANYBODY/pair_eim.cpp
@@ -73,8 +73,8 @@ PairEIM::PairEIM(LAMMPS *lmp) : Pair(lmp)
PairEIM::~PairEIM()
{
- memory->sfree(rho);
- memory->sfree(fp);
+ memory->destroy(rho);
+ memory->destroy(fp);
if (allocated) {
memory->destroy(setflag);
@@ -119,11 +119,11 @@ void PairEIM::compute(int eflag, int vflag)
// grow energy array if necessary
if (atom->nmax > nmax) {
- memory->sfree(rho);
- memory->sfree(fp);
+ memory->destroy(rho);
+ memory->destroy(fp);
nmax = atom->nmax;
- rho = (double *) memory->smalloc(nmax*sizeof(double),"pair:rho");
- fp = (double *) memory->smalloc(nmax*sizeof(double),"pair:fp");
+ memory->create(rho,nmax,"pair:rho");
+ memory->create(fp,nmax,"pair:fp");
}
double **x = atom->x;
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 3f18b6ff3d..ed062a5c76 100755
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -59,7 +59,7 @@ PairSW::~PairSW()
if (elements)
for (int i = 0; i < nelements; i++) delete [] elements[i];
delete [] elements;
- memory->sfree(params);
+ memory->destroy(params);
memory->destroy(elem2param);
if (allocated) {
diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index 4cdb135735..0ca96b583e 100755
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -61,7 +61,7 @@ PairTersoff::~PairTersoff()
if (elements)
for (int i = 0; i < nelements; i++) delete [] elements[i];
delete [] elements;
- memory->sfree(params);
+ memory->destroy(params);
memory->destroy(elem2param);
if (allocated) {
@@ -363,7 +363,7 @@ void PairTersoff::read_file(char *file)
int params_per_line = 17;
char **words = new char*[params_per_line+1];
- if (params) memory->sfree(params);
+ memory->sfree(params);
params = NULL;
nparams = maxparam = 0;
diff --git a/src/MANYBODY/pair_tersoff_zbl.cpp b/src/MANYBODY/pair_tersoff_zbl.cpp
index fcc707815c..dfa0da021e 100644
--- a/src/MANYBODY/pair_tersoff_zbl.cpp
+++ b/src/MANYBODY/pair_tersoff_zbl.cpp
@@ -64,7 +64,7 @@ void PairTersoffZBL::read_file(char *file)
int params_per_line = 21;
char **words = new char*[params_per_line+1];
- if (params) delete [] params;
+ delete [] params;
params = NULL;
nparams = 0;
diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index e26ee6c1e0..d922a75278 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -78,17 +78,17 @@ PairMEAM::~PairMEAM()
{
meam_cleanup_();
- memory->sfree(rho);
- memory->sfree(rho0);
- memory->sfree(rho1);
- memory->sfree(rho2);
- memory->sfree(rho3);
- memory->sfree(frhop);
- memory->sfree(gamma);
- memory->sfree(dgamma1);
- memory->sfree(dgamma2);
- memory->sfree(dgamma3);
- memory->sfree(arho2b);
+ memory->destroy(rho);
+ memory->destroy(rho0);
+ memory->destroy(rho1);
+ memory->destroy(rho2);
+ memory->destroy(rho3);
+ memory->destroy(frhop);
+ memory->destroy(gamma);
+ memory->destroy(dgamma1);
+ memory->destroy(dgamma2);
+ memory->destroy(dgamma3);
+ memory->destroy(arho2b);
memory->destroy(arho1);
memory->destroy(arho2);
@@ -97,9 +97,9 @@ PairMEAM::~PairMEAM()
memory->destroy(t_ave);
memory->destroy(tsq_ave);
- memory->sfree(scrfcn);
- memory->sfree(dscrfcn);
- memory->sfree(fcpair);
+ memory->destroy(scrfcn);
+ memory->destroy(dscrfcn);
+ memory->destroy(fcpair);
for (int i = 0; i < nelements; i++) delete [] elements[i];
delete [] elements;
@@ -132,17 +132,17 @@ void PairMEAM::compute(int eflag, int vflag)
// grow local arrays if necessary
if (atom->nmax > nmax) {
- memory->sfree(rho);
- memory->sfree(rho0);
- memory->sfree(rho1);
- memory->sfree(rho2);
- memory->sfree(rho3);
- memory->sfree(frhop);
- memory->sfree(gamma);
- memory->sfree(dgamma1);
- memory->sfree(dgamma2);
- memory->sfree(dgamma3);
- memory->sfree(arho2b);
+ memory->destroy(rho);
+ memory->destroy(rho0);
+ memory->destroy(rho1);
+ memory->destroy(rho2);
+ memory->destroy(rho3);
+ memory->destroy(frhop);
+ memory->destroy(gamma);
+ memory->destroy(dgamma1);
+ memory->destroy(dgamma2);
+ memory->destroy(dgamma3);
+ memory->destroy(arho2b);
memory->destroy(arho1);
memory->destroy(arho2);
memory->destroy(arho3);
@@ -152,17 +152,17 @@ void PairMEAM::compute(int eflag, int vflag)
nmax = atom->nmax;
- rho = (double *) memory->smalloc(nmax*sizeof(double),"pair:rho");
- rho0 = (double *) memory->smalloc(nmax*sizeof(double),"pair:rho0");
- rho1 = (double *) memory->smalloc(nmax*sizeof(double),"pair:rho1");
- rho2 = (double *) memory->smalloc(nmax*sizeof(double),"pair:rho2");
- rho3 = (double *) memory->smalloc(nmax*sizeof(double),"pair:rho3");
- frhop = (double *) memory->smalloc(nmax*sizeof(double),"pair:frhop");
- gamma = (double *) memory->smalloc(nmax*sizeof(double),"pair:gamma");
- dgamma1 = (double *) memory->smalloc(nmax*sizeof(double),"pair:dgamma1");
- dgamma2 = (double *) memory->smalloc(nmax*sizeof(double),"pair:dgamma2");
- dgamma3 = (double *) memory->smalloc(nmax*sizeof(double),"pair:dgamma3");
- arho2b = (double *) memory->smalloc(nmax*sizeof(double),"pair:arho2b");
+ memory->create(rho,nmax,"pair:rho");
+ memory->create(rho0,nmax,"pair:rho0");
+ memory->create(rho1,nmax,"pair:rho1");
+ memory->create(rho2,nmax,"pair:rho2");
+ memory->create(rho3,nmax,"pair:rho3");
+ memory->create(frhop,nmax,"pair:frhop");
+ memory->create(gamma,nmax,"pair:gamma");
+ memory->create(dgamma1,nmax,"pair:dgamma1");
+ memory->create(dgamma2,nmax,"pair:dgamma2");
+ memory->create(dgamma3,nmax,"pair:dgamma3");
+ memory->create(arho2b,nmax,"pair:arho2b");
memory->create(arho1,nmax,3,"pair:arho1");
memory->create(arho2,nmax,6,"pair:arho2");
memory->create(arho3,nmax,10,"pair:arho3");
@@ -189,16 +189,13 @@ void PairMEAM::compute(int eflag, int vflag)
for (ii = 0; ii < inum_half; ii++) n += numneigh_half[ilist_half[ii]];
if (n > maxneigh) {
- memory->sfree(scrfcn);
- memory->sfree(dscrfcn);
- memory->sfree(fcpair);
+ memory->destroy(scrfcn);
+ memory->destroy(dscrfcn);
+ memory->destroy(fcpair);
maxneigh = n;
- scrfcn =
- (double *) memory->smalloc(maxneigh*sizeof(double),"pair:scrfcn");
- dscrfcn =
- (double *) memory->smalloc(maxneigh*sizeof(double),"pair:dscrfcn");
- fcpair =
- (double *) memory->smalloc(maxneigh*sizeof(double),"pair:fcpair");
+ memory->create(scrfcn,maxneigh,"pair:scrfcn");
+ memory->create(dscrfcn,maxneigh,"pair:dscrfcn");
+ memory->create(fcpair,maxneigh,"pair:fcpair");
}
// zero out local arrays
diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp
index 2dbad318f9..a0b0fc9708 100644
--- a/src/MOLECULE/angle_charmm.cpp
+++ b/src/MOLECULE/angle_charmm.cpp
@@ -39,11 +39,11 @@ AngleCharmm::AngleCharmm(LAMMPS *lmp) : Angle(lmp) {}
AngleCharmm::~AngleCharmm()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(theta0);
- memory->sfree(k_ub);
- memory->sfree(r_ub);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(theta0);
+ memory->destroy(k_ub);
+ memory->destroy(r_ub);
}
}
@@ -179,11 +179,11 @@ void AngleCharmm::allocate()
allocated = 1;
int n = atom->nangletypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k");
- theta0 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:theta0");
- k_ub = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k_ub");
- r_ub = (double *) memory->smalloc((n+1)*sizeof(double),"angle:r_ub");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag");
+ memory->create(k,n+1,"angle:k");
+ memory->create(theta0,n+1,"angle:theta0");
+ memory->create(k_ub,n+1,"angle:k_ub");
+ memory->create(r_ub,n+1,"angle:r_ub");
+ memory->create(setflag,n+1,"angle:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp
index 5f331b2142..771093af6b 100644
--- a/src/MOLECULE/angle_cosine.cpp
+++ b/src/MOLECULE/angle_cosine.cpp
@@ -35,8 +35,8 @@ AngleCosine::AngleCosine(LAMMPS *lmp) : Angle(lmp) {}
AngleCosine::~AngleCosine()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
+ memory->destroy(setflag);
+ memory->destroy(k);
}
}
@@ -141,8 +141,8 @@ void AngleCosine::allocate()
allocated = 1;
int n = atom->nangletypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag");
+ memory->create(k,n+1,"angle:k");
+ memory->create(setflag,n+1,"angle:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp
index c9e55b3f12..4d2bd58919 100644
--- a/src/MOLECULE/angle_cosine_periodic.cpp
+++ b/src/MOLECULE/angle_cosine_periodic.cpp
@@ -39,10 +39,10 @@ AngleCosinePeriodic::AngleCosinePeriodic(LAMMPS *lmp) : Angle(lmp) {}
AngleCosinePeriodic::~AngleCosinePeriodic()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(b);
- memory->sfree(multiplicity);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(b);
+ memory->destroy(multiplicity);
}
}
@@ -185,12 +185,11 @@ void AngleCosinePeriodic::allocate()
allocated = 1;
int n = atom->nangletypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k");
- multiplicity = (int *) memory->smalloc((n+1)*sizeof(int),
- "angle:multiplicity");
- b = (int *) memory->smalloc((n+1)*sizeof(int),"angle:b");
+ memory->create(k,n+1,"angle:k");
+ memory->create(multiplicity,n+1,"angle:multiplicity");
+ memory->create(b,n+1,"angle:b");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag");
+ memory->create(setflag,n+1,"angle:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp
index bdf978a7d9..caaf44db5e 100644
--- a/src/MOLECULE/angle_cosine_squared.cpp
+++ b/src/MOLECULE/angle_cosine_squared.cpp
@@ -39,9 +39,9 @@ AngleCosineSquared::AngleCosineSquared(LAMMPS *lmp) : Angle(lmp) {}
AngleCosineSquared::~AngleCosineSquared()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(theta0);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(theta0);
}
}
@@ -151,10 +151,10 @@ void AngleCosineSquared::allocate()
allocated = 1;
int n = atom->nangletypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k");
- theta0 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:theta0");
+ memory->create(k,n+1,"angle:k");
+ memory->create(theta0,n+1,"angle:theta0");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag");
+ memory->create(setflag,n+1,"angle:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp
index 38f8173f8f..20fa892cee 100644
--- a/src/MOLECULE/angle_harmonic.cpp
+++ b/src/MOLECULE/angle_harmonic.cpp
@@ -35,9 +35,9 @@ AngleHarmonic::AngleHarmonic(LAMMPS *lmp) : Angle(lmp) {}
AngleHarmonic::~AngleHarmonic()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(theta0);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(theta0);
}
}
@@ -151,10 +151,10 @@ void AngleHarmonic::allocate()
allocated = 1;
int n = atom->nangletypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k");
- theta0 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:theta0");
+ memory->create(k,n+1,"angle:k");
+ memory->create(theta0,n+1,"angle:theta0");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag");
+ memory->create(setflag,n+1,"angle:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/angle_hybrid.cpp b/src/MOLECULE/angle_hybrid.cpp
index 183366b63e..9fd2fbb427 100644
--- a/src/MOLECULE/angle_hybrid.cpp
+++ b/src/MOLECULE/angle_hybrid.cpp
@@ -46,8 +46,8 @@ AngleHybrid::~AngleHybrid()
}
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(map);
+ memory->destroy(setflag);
+ memory->destroy(map);
delete [] nanglelist;
delete [] maxangle;
for (int i = 0; i < nstyles; i++)
@@ -143,8 +143,8 @@ void AngleHybrid::allocate()
allocated = 1;
int n = atom->nangletypes;
- map = (int *) memory->smalloc((n+1)*sizeof(int),"angle:map");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag");
+ memory->create(map,n+1,"angle:map");
+ memory->create(setflag,n+1,"angle:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
nanglelist = new int[nstyles];
@@ -174,8 +174,8 @@ void AngleHybrid::settings(int narg, char **arg)
}
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(map);
+ memory->destroy(setflag);
+ memory->destroy(map);
delete [] nanglelist;
delete [] maxangle;
for (int i = 0; i < nstyles; i++)
diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp
index 046ec5f03d..c47309c505 100644
--- a/src/MOLECULE/angle_table.cpp
+++ b/src/MOLECULE/angle_table.cpp
@@ -54,9 +54,9 @@ AngleTable::~AngleTable()
memory->sfree(tables);
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(theta0);
- memory->sfree(tabindex);
+ memory->destroy(setflag);
+ memory->destroy(theta0);
+ memory->destroy(tabindex);
}
}
@@ -170,10 +170,10 @@ void AngleTable::allocate()
allocated = 1;
int n = atom->nangletypes;
- theta0 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:theta0");
- tabindex = (int *) memory->smalloc((n+1)*sizeof(int),"angle:tabindex");
+ memory->create(theta0,n+1,"angle:theta0");
+ memory->create(tabindex,n+1,"angle:tabindex");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag");
+ memory->create(setflag,n+1,"angle:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
@@ -198,8 +198,8 @@ void AngleTable::settings(int narg, char **arg)
memory->sfree(tables);
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(tabindex);
+ memory->destroy(setflag);
+ memory->destroy(tabindex);
}
allocated = 0;
@@ -343,19 +343,19 @@ void AngleTable::null_table(Table *tb)
void AngleTable::free_table(Table *tb)
{
- memory->sfree(tb->afile);
- memory->sfree(tb->efile);
- memory->sfree(tb->ffile);
- memory->sfree(tb->e2file);
- memory->sfree(tb->f2file);
+ memory->destroy(tb->afile);
+ memory->destroy(tb->efile);
+ memory->destroy(tb->ffile);
+ memory->destroy(tb->e2file);
+ memory->destroy(tb->f2file);
- memory->sfree(tb->ang);
- memory->sfree(tb->e);
- memory->sfree(tb->de);
- memory->sfree(tb->f);
- memory->sfree(tb->df);
- memory->sfree(tb->e2);
- memory->sfree(tb->f2);
+ memory->destroy(tb->ang);
+ memory->destroy(tb->e);
+ memory->destroy(tb->de);
+ memory->destroy(tb->f);
+ memory->destroy(tb->df);
+ memory->destroy(tb->e2);
+ memory->destroy(tb->f2);
}
/* ----------------------------------------------------------------------
@@ -394,12 +394,9 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword)
fgets(line,MAXLINE,fp);
param_extract(tb,line);
- tb->afile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"angle:afile");
- tb->efile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"angle:efile");
- tb->ffile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"angle:ffile");
+ memory->create(tb->afile,tb->ninput,"angle:afile");
+ memory->create(tb->efile,tb->ninput,"angle:efile");
+ memory->create(tb->ffile,tb->ninput,"angle:ffile");
// read a,e,f table values from file
@@ -421,10 +418,8 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword)
void AngleTable::spline_table(Table *tb)
{
- tb->e2file = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"angle:e2file");
- tb->f2file = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"angle:f2file");
+ memory->create(tb->e2file,tb->ninput,"angle:e2file");
+ memory->create(tb->f2file,tb->ninput,"angle:f2file");
double ep0 = - tb->ffile[0];
double epn = - tb->ffile[tb->ninput-1];
@@ -459,13 +454,13 @@ void AngleTable::compute_table(Table *tb)
// de,df values = delta values of e,f
// ang,e,f are N in length so de,df arrays can compute difference
- tb->ang = (double *) memory->smalloc(tablength*sizeof(double),"angle:ang");
- tb->e = (double *) memory->smalloc(tablength*sizeof(double),"angle:e");
- tb->de = (double *) memory->smalloc(tlm1*sizeof(double),"angle:de");
- tb->f = (double *) memory->smalloc(tablength*sizeof(double),"angle:f");
- tb->df = (double *) memory->smalloc(tlm1*sizeof(double),"angle:df");
- tb->e2 = (double *) memory->smalloc(tablength*sizeof(double),"angle:e2");
- tb->f2 = (double *) memory->smalloc(tablength*sizeof(double),"angle:f2");
+ memory->create(tb->ang,tablength,"angle:ang");
+ memory->create(tb->e,tablength,"angle:e");
+ memory->create(tb->de,tlm1,"angle:de");
+ memory->create(tb->f,tablength,"angle:f");
+ memory->create(tb->df,tlm1,"angle:df");
+ memory->create(tb->e2,tablength,"angle:e2");
+ memory->create(tb->f2,tablength,"angle:f2");
double a;
for (int i = 0; i < tablength; i++) {
@@ -536,12 +531,9 @@ void AngleTable::bcast_table(Table *tb)
int me;
MPI_Comm_rank(world,&me);
if (me > 0) {
- tb->afile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"angle:afile");
- tb->efile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"angle:efile");
- tb->ffile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"angle:ffile");
+ memory->create(tb->afile,tb->ninput,"angle:afile");
+ memory->create(tb->efile,tb->ninput,"angle:efile");
+ memory->create(tb->ffile,tb->ninput,"angle:ffile");
}
MPI_Bcast(tb->afile,tb->ninput,MPI_DOUBLE,0,world);
diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp
index 6c2f53cc84..26a8454dbf 100644
--- a/src/MOLECULE/bond_fene.cpp
+++ b/src/MOLECULE/bond_fene.cpp
@@ -38,11 +38,11 @@ BondFENE::BondFENE(LAMMPS *lmp) : Bond(lmp)
BondFENE::~BondFENE()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(r0);
- memory->sfree(epsilon);
- memory->sfree(sigma);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(r0);
+ memory->destroy(epsilon);
+ memory->destroy(sigma);
}
}
@@ -137,11 +137,11 @@ void BondFENE::allocate()
allocated = 1;
int n = atom->nbondtypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"bond:k");
- r0 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:r0");
- epsilon = (double *) memory->smalloc((n+1)*sizeof(double),"bond:epsilon");
- sigma = (double *) memory->smalloc((n+1)*sizeof(double),"bond:sigma");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"bond:setflag");
+ memory->create(k,n+1,"bond:k");
+ memory->create(r0,n+1,"bond:r0");
+ memory->create(epsilon,n+1,"bond:epsilon");
+ memory->create(sigma,n+1,"bond:sigma");
+ memory->create(setflag,n+1,"bond:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp
index cb2fc5d723..560179beab 100644
--- a/src/MOLECULE/bond_fene_expand.cpp
+++ b/src/MOLECULE/bond_fene_expand.cpp
@@ -38,12 +38,12 @@ BondFENEExpand::BondFENEExpand(LAMMPS *lmp) : Bond(lmp)
BondFENEExpand::~BondFENEExpand()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(r0);
- memory->sfree(epsilon);
- memory->sfree(sigma);
- memory->sfree(shift);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(r0);
+ memory->destroy(epsilon);
+ memory->destroy(sigma);
+ memory->destroy(shift);
}
}
@@ -142,12 +142,12 @@ void BondFENEExpand::allocate()
allocated = 1;
int n = atom->nbondtypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"bond:k");
- r0 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:r0");
- epsilon = (double *) memory->smalloc((n+1)*sizeof(double),"bond:epsilon");
- sigma = (double *) memory->smalloc((n+1)*sizeof(double),"bond:sigma");
- shift = (double *) memory->smalloc((n+1)*sizeof(double),"bond:shift");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"bond:setflag");
+ memory->create(k,n+1,"bond:k");
+ memory->create(r0,n+1,"bond:r0");
+ memory->create(epsilon,n+1,"bond:epsilon");
+ memory->create(sigma,n+1,"bond:sigma");
+ memory->create(shift,n+1,"bond:shift");
+ memory->create(setflag,n+1,"bond:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp
index 0664fdb309..9e4c2756a2 100644
--- a/src/MOLECULE/bond_harmonic.cpp
+++ b/src/MOLECULE/bond_harmonic.cpp
@@ -33,9 +33,9 @@ BondHarmonic::BondHarmonic(LAMMPS *lmp) : Bond(lmp) {}
BondHarmonic::~BondHarmonic()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(r0);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(r0);
}
}
@@ -105,10 +105,10 @@ void BondHarmonic::allocate()
allocated = 1;
int n = atom->nbondtypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"bond:k");
- r0 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:r0");
+ memory->create(k,n+1,"bond:k");
+ memory->create(r0,n+1,"bond:r0");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"bond:setflag");
+ memory->create(setflag,n+1,"bond:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp
index aba216ea2a..cd3fe47c93 100644
--- a/src/MOLECULE/bond_morse.cpp
+++ b/src/MOLECULE/bond_morse.cpp
@@ -37,10 +37,10 @@ BondMorse::BondMorse(LAMMPS *lmp) : Bond(lmp) {}
BondMorse::~BondMorse()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(d0);
- memory->sfree(alpha);
- memory->sfree(r0);
+ memory->destroy(setflag);
+ memory->destroy(d0);
+ memory->destroy(alpha);
+ memory->destroy(r0);
}
}
@@ -110,10 +110,10 @@ void BondMorse::allocate()
allocated = 1;
int n = atom->nbondtypes;
- d0 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:d0");
- alpha = (double *) memory->smalloc((n+1)*sizeof(double),"bond:alpha");
- r0 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:r0");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"bond:setflag");
+ memory->create(d0,n+1,"bond:d0");
+ memory->create(alpha,n+1,"bond:alpha");
+ memory->create(r0,n+1,"bond:r0");
+ memory->create(setflag,n+1,"bond:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/bond_nonlinear.cpp b/src/MOLECULE/bond_nonlinear.cpp
index 79ed881812..a848cce902 100644
--- a/src/MOLECULE/bond_nonlinear.cpp
+++ b/src/MOLECULE/bond_nonlinear.cpp
@@ -33,10 +33,10 @@ BondNonlinear::BondNonlinear(LAMMPS *lmp) : Bond(lmp) {}
BondNonlinear::~BondNonlinear()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(epsilon);
- memory->sfree(r0);
- memory->sfree(lamda);
+ memory->destroy(setflag);
+ memory->destroy(epsilon);
+ memory->destroy(r0);
+ memory->destroy(lamda);
}
}
@@ -107,10 +107,10 @@ void BondNonlinear::allocate()
allocated = 1;
int n = atom->nbondtypes;
- epsilon = (double *) memory->smalloc((n+1)*sizeof(double),"bond:epsilon");
- r0 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:r0");
- lamda = (double *) memory->smalloc((n+1)*sizeof(double),"bond:lamda");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"bond:setflag");
+ memory->create(epsilon,n+1,"bond:epsilon");
+ memory->create(r0,n+1,"bond:r0");
+ memory->create(lamda,n+1,"bond:lamda");
+ memory->create(setflag,n+1,"bond:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp
index 8f9a2092e8..f9e5bd8600 100755
--- a/src/MOLECULE/bond_quartic.cpp
+++ b/src/MOLECULE/bond_quartic.cpp
@@ -42,12 +42,12 @@ BondQuartic::BondQuartic(LAMMPS *lmp) : Bond(lmp)
BondQuartic::~BondQuartic()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(b1);
- memory->sfree(b2);
- memory->sfree(rc);
- memory->sfree(u0);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(b1);
+ memory->destroy(b2);
+ memory->destroy(rc);
+ memory->destroy(u0);
}
}
@@ -184,13 +184,13 @@ void BondQuartic::allocate()
allocated = 1;
int n = atom->nbondtypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"bond:k");
- b1 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:b1");
- b2 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:b2");
- rc = (double *) memory->smalloc((n+1)*sizeof(double),"bond:rc");
- u0 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:u0");
+ memory->create(k,n+1,"bond:k");
+ memory->create(b1,n+1,"bond:b1");
+ memory->create(b2,n+1,"bond:b2");
+ memory->create(rc,n+1,"bond:rc");
+ memory->create(u0,n+1,"bond:u0");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"bond:setflag");
+ memory->create(setflag,n+1,"bond:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp
index 28e28f17f2..1e6abb88a8 100644
--- a/src/MOLECULE/bond_table.cpp
+++ b/src/MOLECULE/bond_table.cpp
@@ -52,9 +52,9 @@ BondTable::~BondTable()
memory->sfree(tables);
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(r0);
- memory->sfree(tabindex);
+ memory->destroy(setflag);
+ memory->destroy(r0);
+ memory->destroy(tabindex);
}
}
@@ -122,9 +122,9 @@ void BondTable::allocate()
allocated = 1;
int n = atom->nbondtypes;
- tabindex = (int *) memory->smalloc((n+1)*sizeof(int),"bond:tabindex");
- r0 = (double *) memory->smalloc((n+1)*sizeof(double),"bond:r0");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"bond:setflag");
+ memory->create(tabindex,n+1,"bond:tabindex");
+ memory->create(r0,n+1,"bond:r0");
+ memory->create(setflag,n+1,"bond:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
@@ -150,8 +150,8 @@ void BondTable::settings(int narg, char **arg)
memory->sfree(tables);
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(tabindex);
+ memory->destroy(setflag);
+ memory->destroy(tabindex);
}
allocated = 0;
@@ -267,19 +267,19 @@ void BondTable::null_table(Table *tb)
void BondTable::free_table(Table *tb)
{
- memory->sfree(tb->rfile);
- memory->sfree(tb->efile);
- memory->sfree(tb->ffile);
- memory->sfree(tb->e2file);
- memory->sfree(tb->f2file);
+ memory->destroy(tb->rfile);
+ memory->destroy(tb->efile);
+ memory->destroy(tb->ffile);
+ memory->destroy(tb->e2file);
+ memory->destroy(tb->f2file);
- memory->sfree(tb->r);
- memory->sfree(tb->e);
- memory->sfree(tb->de);
- memory->sfree(tb->f);
- memory->sfree(tb->df);
- memory->sfree(tb->e2);
- memory->sfree(tb->f2);
+ memory->destroy(tb->r);
+ memory->destroy(tb->e);
+ memory->destroy(tb->de);
+ memory->destroy(tb->f);
+ memory->destroy(tb->df);
+ memory->destroy(tb->e2);
+ memory->destroy(tb->f2);
}
/* ----------------------------------------------------------------------
@@ -318,12 +318,9 @@ void BondTable::read_table(Table *tb, char *file, char *keyword)
fgets(line,MAXLINE,fp);
param_extract(tb,line);
- tb->rfile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"bond:rfile");
- tb->efile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"bond:efile");
- tb->ffile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"bond:ffile");
+ memory->create(tb->rfile,tb->ninput,"bond:rfile");
+ memory->create(tb->efile,tb->ninput,"bond:efile");
+ memory->create(tb->ffile,tb->ninput,"bond:ffile");
// read r,e,f table values from file
@@ -345,10 +342,8 @@ void BondTable::read_table(Table *tb, char *file, char *keyword)
void BondTable::spline_table(Table *tb)
{
- tb->e2file = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"bond:e2file");
- tb->f2file = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"bond:f2file");
+ memory->create(tb->e2file,tb->ninput,"bond:e2file");
+ memory->create(tb->f2file,tb->ninput,"bond:f2file");
double ep0 = - tb->ffile[0];
double epn = - tb->ffile[tb->ninput-1];
@@ -384,13 +379,13 @@ void BondTable::compute_table(Table *tb)
// de,df values = delta values of e,f
// r,e,f are N in length so de,df arrays can compute difference
- tb->r = (double *) memory->smalloc(tablength*sizeof(double),"bond:r");
- tb->e = (double *) memory->smalloc(tablength*sizeof(double),"bond:e");
- tb->de = (double *) memory->smalloc(tlm1*sizeof(double),"bond:de");
- tb->f = (double *) memory->smalloc(tablength*sizeof(double),"bond:f");
- tb->df = (double *) memory->smalloc(tlm1*sizeof(double),"bond:df");
- tb->e2 = (double *) memory->smalloc(tablength*sizeof(double),"bond:e2");
- tb->f2 = (double *) memory->smalloc(tablength*sizeof(double),"bond:f2");
+ memory->create(tb->r,tablength,"bond:r");
+ memory->create(tb->e,tablength,"bond:e");
+ memory->create(tb->de,tlm1,"bond:de");
+ memory->create(tb->f,tablength,"bond:f");
+ memory->create(tb->df,tlm1,"bond:df");
+ memory->create(tb->e2,tablength,"bond:e2");
+ memory->create(tb->f2,tablength,"bond:f2");
double a;
for (int i = 0; i < tablength; i++) {
@@ -460,12 +455,9 @@ void BondTable::bcast_table(Table *tb)
int me;
MPI_Comm_rank(world,&me);
if (me > 0) {
- tb->rfile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"angle:rfile");
- tb->efile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"angle:efile");
- tb->ffile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"angle:ffile");
+ memory->create(tb->rfile,tb->ninput,"angle:rfile");
+ memory->create(tb->efile,tb->ninput,"angle:efile");
+ memory->create(tb->ffile,tb->ninput,"angle:ffile");
}
MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world);
diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp
index 57248ff148..87c3913df3 100644
--- a/src/MOLECULE/dihedral_charmm.cpp
+++ b/src/MOLECULE/dihedral_charmm.cpp
@@ -43,13 +43,13 @@ DihedralCharmm::DihedralCharmm(LAMMPS *lmp) : Dihedral(lmp) {}
DihedralCharmm::~DihedralCharmm()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(multiplicity);
- memory->sfree(shift);
- memory->sfree(cos_shift);
- memory->sfree(sin_shift);
- memory->sfree(weight);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(multiplicity);
+ memory->destroy(shift);
+ memory->destroy(cos_shift);
+ memory->destroy(sin_shift);
+ memory->destroy(weight);
}
}
@@ -307,18 +307,13 @@ void DihedralCharmm::allocate()
allocated = 1;
int n = atom->ndihedraltypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:k");
- multiplicity = (int *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:multiplicity");
- shift = (int *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:shift");
- cos_shift = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:cos_shift");
- sin_shift = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:sin_shift");
- weight = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:weight");
-
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"dihedral:setflag");
+ memory->create(k,n+1,"dihedral:k");
+ memory->create(shift,n+1,"dihedral:shift");
+ memory->create(cos_shift,n+1,"dihedral:cos_shift");
+ memory->create(sin_shift,n+1,"dihedral:sin_shift");
+ memory->create(weight,n+1,"dihedral:weight");
+
+ memory->create(setflag,n+1,"dihedral:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp
index e4effc6f24..cefd57d42e 100644
--- a/src/MOLECULE/dihedral_harmonic.cpp
+++ b/src/MOLECULE/dihedral_harmonic.cpp
@@ -43,12 +43,12 @@ DihedralHarmonic::DihedralHarmonic(LAMMPS *lmp) : Dihedral(lmp) {}
DihedralHarmonic::~DihedralHarmonic()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(sign);
- memory->sfree(multiplicity);
- memory->sfree(cos_shift);
- memory->sfree(sin_shift);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(sign);
+ memory->destroy(multiplicity);
+ memory->destroy(cos_shift);
+ memory->destroy(sin_shift);
}
}
@@ -256,16 +256,13 @@ void DihedralHarmonic::allocate()
allocated = 1;
int n = atom->ndihedraltypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:k");
- sign = (int *) memory->smalloc((n+1)*sizeof(double),"dihedral:sign");
- multiplicity = (int *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:multiplicity");
- cos_shift = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:cos_shift");
- sin_shift = (double *)
- memory->smalloc((n+1)*sizeof(double),"dihedral:sin_shift");
+ memory->create(k,n+1,"dihedral:k");
+ memory->create(sign,n+1,"dihedral:sign");
+ memory->create(multiplicity,n+1,"dihedral:multiplicity");
+ memory->create(cos_shift,n+1,"dihedral:cos_shift");
+ memory->create(sin_shift,n+1,"dihedral:sin_shift");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"dihedral:setflag");
+ memory->create(setflag,n+1,"dihedral:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp
index 42c4d5eb4a..639520e8a8 100644
--- a/src/MOLECULE/dihedral_helix.cpp
+++ b/src/MOLECULE/dihedral_helix.cpp
@@ -48,10 +48,10 @@ DihedralHelix::DihedralHelix(LAMMPS *lmp) : Dihedral(lmp) {}
DihedralHelix::~DihedralHelix()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(aphi);
- memory->sfree(bphi);
- memory->sfree(cphi);
+ memory->destroy(setflag);
+ memory->destroy(aphi);
+ memory->destroy(bphi);
+ memory->destroy(cphi);
}
}
@@ -270,11 +270,11 @@ void DihedralHelix::allocate()
allocated = 1;
int n = atom->ndihedraltypes;
- aphi = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:aphi");
- bphi = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:bphi");
- cphi = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:cphi");
+ memory->create(aphi,n+1,"dihedral:aphi");
+ memory->create(bphi,n+1,"dihedral:bphi");
+ memory->create(cphi,n+1,"dihedral:cphi");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"dihedral:setflag");
+ memory->create(setflag,n+1,"dihedral:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/dihedral_hybrid.cpp b/src/MOLECULE/dihedral_hybrid.cpp
index 4ca0fd99d6..d7b8c485dd 100644
--- a/src/MOLECULE/dihedral_hybrid.cpp
+++ b/src/MOLECULE/dihedral_hybrid.cpp
@@ -45,8 +45,8 @@ DihedralHybrid::~DihedralHybrid()
}
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(map);
+ memory->destroy(setflag);
+ memory->destroy(map);
delete [] ndihedrallist;
delete [] maxdihedral;
for (int i = 0; i < nstyles; i++)
@@ -144,8 +144,8 @@ void DihedralHybrid::allocate()
allocated = 1;
int n = atom->ndihedraltypes;
- map = (int *) memory->smalloc((n+1)*sizeof(int),"dihedral:map");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"dihedral:setflag");
+ memory->create(map,n+1,"dihedral:map");
+ memory->create(setflag,n+1,"dihedral:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
ndihedrallist = new int[nstyles];
diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp
index 4d4dd429db..291cea35e9 100644
--- a/src/MOLECULE/dihedral_multi_harmonic.cpp
+++ b/src/MOLECULE/dihedral_multi_harmonic.cpp
@@ -45,12 +45,12 @@ DihedralMultiHarmonic::DihedralMultiHarmonic(LAMMPS *lmp) : Dihedral(lmp) {}
DihedralMultiHarmonic::~DihedralMultiHarmonic()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(a1);
- memory->sfree(a2);
- memory->sfree(a3);
- memory->sfree(a4);
- memory->sfree(a5);
+ memory->destroy(setflag);
+ memory->destroy(a1);
+ memory->destroy(a2);
+ memory->destroy(a3);
+ memory->destroy(a4);
+ memory->destroy(a5);
}
}
@@ -259,13 +259,13 @@ void DihedralMultiHarmonic::allocate()
allocated = 1;
int n = atom->ndihedraltypes;
- a1 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:a1");
- a2 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:a2");
- a3 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:a3");
- a4 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:a4");
- a5 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:a5");
+ memory->create(a1,n+1,"dihedral:a1");
+ memory->create(a2,n+1,"dihedral:a2");
+ memory->create(a3,n+1,"dihedral:a3");
+ memory->create(a4,n+1,"dihedral:a4");
+ memory->create(a5,n+1,"dihedral:a5");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"dihedral:setflag");
+ memory->create(setflag,n+1,"dihedral:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp
index 6750d3b157..99bdd993ec 100644
--- a/src/MOLECULE/dihedral_opls.cpp
+++ b/src/MOLECULE/dihedral_opls.cpp
@@ -46,11 +46,11 @@ DihedralOPLS::DihedralOPLS(LAMMPS *lmp) : Dihedral(lmp) {}
DihedralOPLS::~DihedralOPLS()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k1);
- memory->sfree(k2);
- memory->sfree(k3);
- memory->sfree(k4);
+ memory->destroy(setflag);
+ memory->destroy(k1);
+ memory->destroy(k2);
+ memory->destroy(k3);
+ memory->destroy(k4);
}
}
@@ -273,12 +273,12 @@ void DihedralOPLS::allocate()
allocated = 1;
int n = atom->ndihedraltypes;
- k1 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:k1");
- k2 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:k2");
- k3 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:k3");
- k4 = (double *) memory->smalloc((n+1)*sizeof(double),"dihedral:k4");
+ memory->create(k1,n+1,"dihedral:k1");
+ memory->create(k2,n+1,"dihedral:k2");
+ memory->create(k3,n+1,"dihedral:k3");
+ memory->create(k4,n+1,"dihedral:k4");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"dihedral:setflag");
+ memory->create(setflag,n+1,"dihedral:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/fix_bond_break.cpp b/src/MOLECULE/fix_bond_break.cpp
index 2fc3faaebb..118d8b2cb6 100755
--- a/src/MOLECULE/fix_bond_break.cpp
+++ b/src/MOLECULE/fix_bond_break.cpp
@@ -112,8 +112,8 @@ FixBondBreak::~FixBondBreak()
// delete locally stored arrays
- memory->sfree(partner);
- memory->sfree(distsq);
+ memory->destroy(partner);
+ memory->destroy(distsq);
}
/* ---------------------------------------------------------------------- */
@@ -170,13 +170,11 @@ void FixBondBreak::post_integrate()
// needs to be atom->nmax in length
if (atom->nmax > nmax) {
- memory->sfree(partner);
- memory->sfree(distsq);
+ memory->destroy(partner);
+ memory->destroy(distsq);
nmax = atom->nmax;
- partner = (int *)
- memory->smalloc(nmax*sizeof(int),"bond/break:partner");
- distsq = (double *)
- memory->smalloc(nmax*sizeof(double),"bond/break:distsq");
+ memory->create(partner,nmax,"bond/break:partner");
+ memory->create(distsq,nmax,"bond/break:distsq");
probability = distsq;
}
diff --git a/src/MOLECULE/fix_bond_create.cpp b/src/MOLECULE/fix_bond_create.cpp
index 091ac32cd3..ec61cda059 100755
--- a/src/MOLECULE/fix_bond_create.cpp
+++ b/src/MOLECULE/fix_bond_create.cpp
@@ -157,9 +157,9 @@ FixBondCreate::~FixBondCreate()
// delete locally stored arrays
- memory->sfree(bondcount);
- memory->sfree(partner);
- memory->sfree(distsq);
+ memory->destroy(bondcount);
+ memory->destroy(partner);
+ memory->destroy(distsq);
}
/* ---------------------------------------------------------------------- */
@@ -287,13 +287,11 @@ void FixBondCreate::post_integrate()
// needs to be atom->nmax in length
if (atom->nmax > nmax) {
- memory->sfree(partner);
- memory->sfree(distsq);
+ memory->destroy(partner);
+ memory->destroy(distsq);
nmax = atom->nmax;
- partner = (int *)
- memory->smalloc(nmax*sizeof(int),"bond/create:partner");
- distsq = (double *)
- memory->smalloc(nmax*sizeof(double),"bond/create:distsq");
+ memory->create(partner,nmax,"bond/create:partner");
+ memory->create(distsq,nmax,"bond/create:distsq");
probability = distsq;
}
@@ -565,8 +563,7 @@ void FixBondCreate::unpack_reverse_comm(int n, int *list, double *buf)
void FixBondCreate::grow_arrays(int nmax)
{
- bondcount = (int *)
- memory->srealloc(bondcount,nmax*sizeof(int),"bond/create:bondcount");
+ memory->grow(bondcount,nmax,"bond/create:bondcount");
}
/* ----------------------------------------------------------------------
diff --git a/src/MOLECULE/fix_bond_swap.cpp b/src/MOLECULE/fix_bond_swap.cpp
index 79e6cc409c..cc49eb7c93 100644
--- a/src/MOLECULE/fix_bond_swap.cpp
+++ b/src/MOLECULE/fix_bond_swap.cpp
@@ -92,7 +92,7 @@ FixBondSwap::~FixBondSwap()
if (tflag) modify->delete_compute(id_temp);
delete [] id_temp;
- memory->sfree(alist);
+ memory->destroy(alist);
}
/* ---------------------------------------------------------------------- */
@@ -204,9 +204,9 @@ void FixBondSwap::pre_neighbor()
// grow atom list if necessary
if (nlocal > nmax) {
- memory->sfree(alist);
+ memory->destroy(alist);
nmax = atom->nmax;
- alist = (int *) memory->smalloc(nmax*sizeof(int),"bondswap:alist");
+ memory->create(alist,nmax,"bondswap:alist");
}
int neligible = 0;
diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp
index 4fdb710948..2ea0b97f56 100644
--- a/src/MOLECULE/improper_cvff.cpp
+++ b/src/MOLECULE/improper_cvff.cpp
@@ -39,10 +39,10 @@ ImproperCvff::ImproperCvff(LAMMPS *lmp) : Improper(lmp) {}
ImproperCvff::~ImproperCvff()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(sign);
- memory->sfree(multiplicity);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(sign);
+ memory->destroy(multiplicity);
}
}
@@ -281,12 +281,11 @@ void ImproperCvff::allocate()
allocated = 1;
int n = atom->nimpropertypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"improper:k");
- sign = (int *) memory->smalloc((n+1)*sizeof(int),"improper:sign");
- multiplicity = (int *)
- memory->smalloc((n+1)*sizeof(int),"improper:multiplicity");
+ memory->create(k,n+1,"improper:k");
+ memory->create(sign,n+1,"improper:sign");
+ memory->create(multiplicity,n+1,"improper:multiplicity");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"improper:setflag");
+ memory->create(setflag,n+1,"improper:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp
index feae8a3869..7e7db4d03f 100644
--- a/src/MOLECULE/improper_harmonic.cpp
+++ b/src/MOLECULE/improper_harmonic.cpp
@@ -39,9 +39,9 @@ ImproperHarmonic::ImproperHarmonic(LAMMPS *lmp) : Improper(lmp) {}
ImproperHarmonic::~ImproperHarmonic()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(chi);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(chi);
}
}
@@ -221,10 +221,10 @@ void ImproperHarmonic::allocate()
allocated = 1;
int n = atom->nimpropertypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"improper:k");
- chi = (double *) memory->smalloc((n+1)*sizeof(double),"improper:chi");
+ memory->create(k,n+1,"improper:k");
+ memory->create(chi,n+1,"improper:chi");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"improper:setflag");
+ memory->create(setflag,n+1,"improper:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/MOLECULE/improper_hybrid.cpp b/src/MOLECULE/improper_hybrid.cpp
index 01b9fc7bc5..767c12b936 100644
--- a/src/MOLECULE/improper_hybrid.cpp
+++ b/src/MOLECULE/improper_hybrid.cpp
@@ -45,8 +45,8 @@ ImproperHybrid::~ImproperHybrid()
}
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(map);
+ memory->destroy(setflag);
+ memory->destroy(map);
delete [] nimproperlist;
delete [] maximproper;
for (int i = 0; i < nstyles; i++)
@@ -144,8 +144,8 @@ void ImproperHybrid::allocate()
allocated = 1;
int n = atom->nimpropertypes;
- map = (int *) memory->smalloc((n+1)*sizeof(int),"improper:map");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"improper:setflag");
+ memory->create(map,n+1,"improper:map");
+ memory->create(setflag,n+1,"improper:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
nimproperlist = new int[nstyles];
diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp
index 7695dab63d..97cc1f65ad 100644
--- a/src/MOLECULE/improper_umbrella.cpp
+++ b/src/MOLECULE/improper_umbrella.cpp
@@ -42,10 +42,10 @@ ImproperUmbrella::ImproperUmbrella(LAMMPS *lmp) : Improper(lmp) {}
ImproperUmbrella::~ImproperUmbrella()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(kw);
- memory->sfree(w0);
- memory->sfree(C);
+ memory->destroy(setflag);
+ memory->destroy(kw);
+ memory->destroy(w0);
+ memory->destroy(C);
}
}
@@ -241,11 +241,11 @@ void ImproperUmbrella::allocate()
allocated = 1;
int n = atom->nimpropertypes;
- kw = (double *) memory->smalloc((n+1)*sizeof(double),"improper:kw");
- w0 = (double *) memory->smalloc((n+1)*sizeof(double),"improper:w0");
- C = (double *) memory->smalloc((n+1)*sizeof(double),"improper:C");
+ memory->create(kw,n+1,"improper:kw");
+ memory->create(w0,n+1,"improper:w0");
+ memory->create(C,n+1,"improper:C");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"improper:setflag");
+ memory->create(setflag,n+1,"improper:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
diff --git a/src/PERI/compute_damage_atom.cpp b/src/PERI/compute_damage_atom.cpp
index 5c63a74ae1..a66e305983 100644
--- a/src/PERI/compute_damage_atom.cpp
+++ b/src/PERI/compute_damage_atom.cpp
@@ -47,7 +47,7 @@ ComputeDamageAtom::ComputeDamageAtom(LAMMPS *lmp, int narg, char **arg) :
ComputeDamageAtom::~ComputeDamageAtom()
{
- memory->sfree(damage);
+ memory->destroy(damage);
}
/* ---------------------------------------------------------------------- */
@@ -78,10 +78,9 @@ void ComputeDamageAtom::compute_peratom()
// grow damage array if necessary
if (atom->nlocal > nmax) {
- memory->sfree(damage);
+ memory->destroy(damage);
nmax = atom->nmax;
- damage = (double *) memory->smalloc(nmax*sizeof(double),
- "damage/atom:damage");
+ memory->create(damage,nmax,"damage/atom:damage");
vector_atom = damage;
}
diff --git a/src/PERI/fix_peri_neigh.cpp b/src/PERI/fix_peri_neigh.cpp
index 3b2cf8642d..7ed0419dae 100644
--- a/src/PERI/fix_peri_neigh.cpp
+++ b/src/PERI/fix_peri_neigh.cpp
@@ -82,11 +82,11 @@ FixPeriNeigh::~FixPeriNeigh()
// delete locally stored arrays
- memory->sfree(npartner);
+ memory->destroy(npartner);
memory->destroy(partner);
memory->destroy(r0);
- memory->sfree(vinter);
- memory->sfree(wvolume);
+ memory->destroy(vinter);
+ memory->destroy(wvolume);
}
/* ---------------------------------------------------------------------- */
@@ -197,7 +197,7 @@ void FixPeriNeigh::setup(int vflag)
memory->destroy(partner);
memory->destroy(r0);
- memory->sfree(npartner);
+ memory->destroy(npartner);
npartner = NULL;
partner = NULL;
@@ -354,14 +354,11 @@ double FixPeriNeigh::memory_usage()
void FixPeriNeigh::grow_arrays(int nmax)
{
- npartner = (int *) memory->srealloc(npartner,nmax*sizeof(int),
- "peri_neigh:npartner");
+ memory->grow(npartner,nmax,"peri_neigh:npartner");
memory->grow(partner,nmax,maxpartner,"peri_neigh:partner");
memory->grow(r0,nmax,maxpartner,"peri_neigh:r0");
- vinter = (double *) memory->srealloc(vinter,nmax*sizeof(double),
- "peri_neigh:vinter");
- wvolume = (double *) memory->srealloc(wvolume,nmax*sizeof(double),
- "peri_neigh:wvolume");
+ memory->grow(vinter,nmax,"peri_neigh:vinter");
+ memory->grow(wvolume,nmax,"peri_neigh:wvolume");
}
/* ----------------------------------------------------------------------
diff --git a/src/PERI/pair_peri_lps.cpp b/src/PERI/pair_peri_lps.cpp
index db7d67791e..a3d353c2f0 100644
--- a/src/PERI/pair_peri_lps.cpp
+++ b/src/PERI/pair_peri_lps.cpp
@@ -77,8 +77,8 @@ PairPeriLPS::~PairPeriLPS()
memory->destroy(s00);
memory->destroy(alpha);
memory->destroy(cut);
- memory->sfree(theta);
- memory->sfree(s0_new);
+ memory->destroy(theta);
+ memory->destroy(s0_new);
}
}
@@ -203,11 +203,11 @@ void PairPeriLPS::compute(int eflag, int vflag)
// grow bond forces array if necessary
if (atom->nmax > nmax) {
- memory->sfree(s0_new);
- memory->sfree(theta);
+ memory->destroy(s0_new);
+ memory->destroy(theta);
nmax = atom->nmax;
- s0_new = (double *) memory->smalloc(nmax*sizeof(double),"pair:s0_new");
- theta = (double *) memory->smalloc(nmax*sizeof(double),"pair:theta");
+ memory->create(s0_new,nmax,"pair:s0_new");
+ memory->create(theta,nmax,"pair:theta");
}
// Compute the dilatation on each particle
@@ -554,9 +554,9 @@ double PairPeriLPS::single(int i, int j, int itype, int jtype,
}
if (atom->nmax > nmax) {
- memory->sfree(theta);
+ memory->destroy(theta);
nmax = atom->nmax;
- theta = (double *) memory->smalloc(nmax*sizeof(double),"pair:theta");
+ memory->create(theta,nmax,"pair:theta");
}
// Compute the dilatation on each particle
diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp
index 29739f5bd6..fcbc8d1546 100644
--- a/src/PERI/pair_peri_pmb.cpp
+++ b/src/PERI/pair_peri_pmb.cpp
@@ -71,7 +71,7 @@ PairPeriPMB::~PairPeriPMB()
memory->destroy(s00);
memory->destroy(alpha);
memory->destroy(cut);
- memory->sfree(s0_new);
+ memory->destroy(s0_new);
}
}
@@ -187,9 +187,9 @@ void PairPeriPMB::compute(int eflag, int vflag)
// grow bond forces array if necessary
if (nlocal > nmax) {
- memory->sfree(s0_new);
+ memory->destroy(s0_new);
nmax = atom->nmax;
- s0_new = (double *) memory->smalloc(nmax*sizeof(double),"pair:s0_new");
+ memory->create(s0_new,nmax,"pair:s0_new");
}
// loop over my particles and their partners
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index b928dcfcf2..77d06affee 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -272,7 +272,7 @@ FixPOEMS::~FixPOEMS()
// delete locally stored arrays
- memory->sfree(natom2body);
+ memory->destroy(natom2body);
memory->destroy(atom2body);
memory->destroy(displace);
@@ -921,7 +921,7 @@ void FixPOEMS::readfile(char *file)
nbody++;
}
- memory->sfree(line);
+ memory->destroy(line);
fclose(fp);
}
@@ -936,8 +936,7 @@ int FixPOEMS::readline(FILE *fp, char **pline, int *pmaxline)
while (1) {
if (n+1 >= maxline) {
maxline += DELTA;
- line = (char *)
- memory->srealloc(line,maxline*sizeof(char),"fix_poems:line");
+ memory->grow(line,maxline,"fix_poems:line");
}
if (fgets(&line[n],maxline-n,fp) == NULL) {
n = 0;
@@ -1524,8 +1523,7 @@ void FixPOEMS::set_v()
void FixPOEMS::grow_arrays(int nmax)
{
- natom2body = (int *)
- memory->srealloc(natom2body,nmax*sizeof(int),"fix_poems:natom2body");
+ memory->grow(natom2body,nmax,"fix_poems:natom2body");
memory->grow(atom2body,nmax,MAXBODY,"fix_poems:atom2body");
memory->grow(displace,nmax,3,"fix_poems:displace");
}
diff --git a/src/REAX/fix_reax_bonds.cpp b/src/REAX/fix_reax_bonds.cpp
index 3d3698b77b..67317bd6dc 100644
--- a/src/REAX/fix_reax_bonds.cpp
+++ b/src/REAX/fix_reax_bonds.cpp
@@ -137,7 +137,7 @@ void FixReaxBonds::OutputReaxBonds(bigint ntimestep, FILE *fp)
// nbuf_local = size of local buffer for table of atom bonds
nbuf = 1+(2*nsbmax_most+7)*most;
- buf = (double *) memory->smalloc(nbuf*sizeof(double),"reax/bonds:buf");
+ memory->create(buf,nbuf,"reax/bonds:buf");
j = 2;
jn = ReaxParams::nat;
@@ -224,7 +224,7 @@ void FixReaxBonds::OutputReaxBonds(bigint ntimestep, FILE *fp)
if (me == 0) fprintf(fp,"# \n");
- memory->sfree(buf);
+ memory->destroy(buf);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp
index 73dd8de20d..c162212ed0 100644
--- a/src/REAX/pair_reax.cpp
+++ b/src/REAX/pair_reax.cpp
@@ -102,17 +102,17 @@ PairREAX::~PairREAX()
delete [] map;
}
- memory->sfree(arow_ptr);
- memory->sfree(ch);
- memory->sfree(elcvec);
- memory->sfree(rcg);
- memory->sfree(wcg);
- memory->sfree(pcg);
- memory->sfree(poldcg);
- memory->sfree(qcg);
-
- memory->sfree(aval);
- memory->sfree(acol_ind);
+ memory->destroy(arow_ptr);
+ memory->destroy(ch);
+ memory->destroy(elcvec);
+ memory->destroy(rcg);
+ memory->destroy(wcg);
+ memory->destroy(pcg);
+ memory->destroy(poldcg);
+ memory->destroy(qcg);
+
+ memory->destroy(aval);
+ memory->destroy(acol_ind);
}
/* ---------------------------------------------------------------------- */
@@ -137,23 +137,23 @@ void PairREAX::compute(int eflag, int vflag)
// reallocate charge equilibration and CG arrays if necessary
if (atom->nmax > nmax) {
- memory->sfree(rcg);
- memory->sfree(wcg);
- memory->sfree(pcg);
- memory->sfree(poldcg);
- memory->sfree(qcg);
+ memory->destroy(rcg);
+ memory->destroy(wcg);
+ memory->destroy(pcg);
+ memory->destroy(poldcg);
+ memory->destroy(qcg);
nmax = atom->nmax;
int n = nmax+1;
- arow_ptr = (int *) memory->smalloc(n*sizeof(int),"reax:arow_ptr");
- ch = (double *) memory->smalloc(n*sizeof(double),"reax:ch");
- elcvec = (double *) memory->smalloc(n*sizeof(double),"reax:elcvec");
- rcg = (double *) memory->smalloc(n*sizeof(double),"reax:rcg");
- wcg = (double *) memory->smalloc(n*sizeof(double),"reax:wcg");
- pcg = (double *) memory->smalloc(n*sizeof(double),"reax:pcg");
- poldcg = (double *) memory->smalloc(n*sizeof(double),"reax:poldcg");
- qcg = (double *) memory->smalloc(n*sizeof(double),"reax:qcg");
+ memory->create(arow_ptr,n,"reax:arow_ptr");
+ memory->create(ch,n,"reax:ch");
+ memory->create(elcvec,n,"reax:elcvec");
+ memory->create(rcg,n,"reax:rcg");
+ memory->create(wcg,n,"reax:wcg");
+ memory->create(pcg,n,"reax:pcg");
+ memory->create(poldcg,n,"reax:poldcg");
+ memory->create(qcg,n,"reax:qcg");
}
// calculate the atomic charge distribution
@@ -779,11 +779,11 @@ void PairREAX::compute_charge(double &energy_charge_equilibration)
numneigh_total += numneigh[ilist[ii]];
if (numneigh_total + 2*nlocal > matmax) {
- memory->sfree(aval);
- memory->sfree(acol_ind);
+ memory->destroy(aval);
+ memory->destroy(acol_ind);
matmax = numneigh_total + 2*nlocal;
- aval = (double *) memory->smalloc(matmax*sizeof(double),"reax:aval");
- acol_ind = (int *) memory->smalloc(matmax*sizeof(int),"reax:acol_ind");
+ memory->create(aval,matmax,"reax:aval");
+ memory->create(acol_ind,matmax,"reax:acol_ind");
}
// build linear system
diff --git a/src/REPLICA/fix_event.cpp b/src/REPLICA/fix_event.cpp
index 44818c9a38..1b4f795e37 100644
--- a/src/REPLICA/fix_event.cpp
+++ b/src/REPLICA/fix_event.cpp
@@ -62,7 +62,7 @@ FixEvent::~FixEvent()
memory->destroy(xevent);
memory->destroy(xold);
memory->destroy(vold);
- memory->sfree(imageold);
+ memory->destroy(imageold);
}
/* ---------------------------------------------------------------------- */
@@ -181,8 +181,7 @@ void FixEvent::grow_arrays(int nmax)
memory->grow(xevent,nmax,3,"event:xevent");
memory->grow(xold,nmax,3,"event:xold");
memory->grow(vold,nmax,3,"event:vold");
- imageold = (int *)
- memory->srealloc(imageold,nmax*sizeof(int),"event:imageold");
+ memory->grow(imageold,nmax,"event:imageold");
// allow compute event to access stored event coords
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index c433370d7a..85d1b49062 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -125,9 +125,9 @@ void PRD::command(int narg, char **arg)
if (nreplica != nprocs_universe) {
displacements = new int[nprocs];
- tagall = (int *) memory->smalloc(natoms*sizeof(int),"prd:tagall");
+ memory->create(tagall,natoms,"prd:tagall");
memory->create(xall,natoms,3,"prd:xall");
- imageall = (int *) memory->smalloc(natoms*sizeof(int),"prd:imageall");
+ memory->create(imageall,natoms,"prd:imageall");
}
// random_select = same RNG for each replica for multiple event selection
@@ -406,9 +406,9 @@ void PRD::command(int narg, char **arg)
// clean up
delete [] displacements;
- memory->sfree(tagall);
+ memory->destroy(tagall);
memory->destroy(xall);
- memory->sfree(imageall);
+ memory->destroy(imageall);
MPI_Comm_free(&comm_replica);
delete random_select;
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 756907bdb0..6c318cf795 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -56,7 +56,8 @@ TAD::TAD(LAMMPS *lmp) : Pointers(lmp) {}
/* ---------------------------------------------------------------------- */
-TAD::~TAD() {
+TAD::~TAD()
+{
memory->sfree(fix_event_list);
if (neb_logfilename != NULL) delete [] neb_logfilename;
delete [] min_style;
@@ -655,8 +656,8 @@ void TAD::perform_neb(int ievent)
double **x = atom->x;
int nlocal = atom->nlocal;
- double *buf_final = (double *)
- memory->smalloc(3*nlocal*sizeof(double),"tad:buffinal");
+ double *buf_final;
+ memory->create(buf_final,3*nlocal,"tad:buffinal");
// set system to quenched state of event ievent
@@ -675,8 +676,8 @@ void TAD::perform_neb(int ievent)
MPI_Bcast(buf_final,3*nlocal,MPI_DOUBLE,universe->root_proc[0],
universe->uworld);
- double *buf_init = (double *)
- memory->smalloc(3*nlocal*sizeof(double),"tad:bufinit");
+ double *buf_init;
+ memory->create(buf_init,3*nlocal,"tad:bufinit");
// set system to quenched state of fix_event
@@ -727,8 +728,8 @@ void TAD::perform_neb(int ievent)
// free up temporary arrays
- memory->sfree(buf_init);
- memory->sfree(buf_final);
+ memory->destroy(buf_init);
+ memory->destroy(buf_final);
// Run NEB
@@ -1003,7 +1004,8 @@ void TAD::perform_event(int ievent)
void TAD::grow_event_list(int nmax) {
if (nmax_event_list > nmax) return;
- fix_event_list = (FixEventTAD **) memory->srealloc(fix_event_list,nmax*sizeof(FixEventTAD *),"tad:eventlist");
+ fix_event_list = (FixEventTAD **)
+ memory->srealloc(fix_event_list,nmax*sizeof(FixEventTAD *),"tad:eventlist");
nmax_event_list = nmax;
}
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index 4892c42467..ca2aa28b64 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -249,24 +249,24 @@ FixSRD::~FixSRD()
delete random;
delete randomshift;
- memory->sfree(binhead);
- memory->sfree(binnext);
- memory->sfree(sbuf1);
- memory->sfree(sbuf2);
- memory->sfree(rbuf1);
- memory->sfree(rbuf2);
+ memory->destroy(binhead);
+ memory->destroy(binnext);
+ memory->destroy(sbuf1);
+ memory->destroy(sbuf2);
+ memory->destroy(rbuf1);
+ memory->destroy(rbuf2);
memory->sfree(shifts[0].vbin);
memory->sfree(shifts[1].vbin);
for (int ishift = 0; ishift < 2; ishift++)
for (int iswap = 0; iswap < 6; iswap++) {
- memory->sfree(shifts[ishift].bcomm[iswap].sendlist);
- memory->sfree(shifts[ishift].bcomm[iswap].recvlist);
+ memory->destroy(shifts[ishift].bcomm[iswap].sendlist);
+ memory->destroy(shifts[ishift].bcomm[iswap].recvlist);
}
- memory->sfree(nbinbig);
+ memory->destroy(nbinbig);
memory->destroy(binbig);
- memory->sfree(binsrd);
+ memory->destroy(binsrd);
memory->destroy(stencil);
memory->sfree(biglist);
}
@@ -425,10 +425,10 @@ void FixSRD::pre_neighbor()
if (atom->nlocal > nmax) {
nmax = atom->nmax;
- memory->sfree(binsrd);
- memory->sfree(binnext);
- binsrd = (int *) memory->smalloc(nmax*sizeof(int),"fix/srd:binsrd");
- binnext = (int *) memory->smalloc(nmax*sizeof(int),"fix/srd:binnext");
+ memory->destroy(binsrd);
+ memory->destroy(binnext);
+ memory->create(binsrd,nmax,"fix/srd:binsrd");
+ memory->create(binnext,nmax,"fix/srd:binnext");
}
// setup and grow BIG info list if necessary
@@ -452,7 +452,7 @@ void FixSRD::pre_neighbor()
if (ninfo > maxbig) {
maxbig = ninfo;
- memory->sfree(biglist);
+ memory->destroy(biglist);
biglist = (Big *) memory->smalloc(maxbig*sizeof(Big),"fix/srd:biglist");
}
@@ -2690,9 +2690,9 @@ void FixSRD::setup_velocity_bins()
max = MAX(max,shifts[1].nbins);
if (max > maxbin1) {
- memory->sfree(binhead);
+ memory->destroy(binhead);
maxbin1 = max;
- binhead = (int *) memory->smalloc(max*sizeof(int),"fix/srd:binhead");
+ memory->create(binhead,max,"fix/srd:binhead");
}
// allocate sbuf,rbuf based on biggest bin message
@@ -2705,19 +2705,15 @@ void FixSRD::setup_velocity_bins()
}
if (max > maxbuf) {
- memory->sfree(sbuf1);
- memory->sfree(sbuf2);
- memory->sfree(rbuf1);
- memory->sfree(rbuf2);
+ memory->destroy(sbuf1);
+ memory->destroy(sbuf2);
+ memory->destroy(rbuf1);
+ memory->destroy(rbuf2);
maxbuf = max;
- sbuf1 = (double *)
- memory->smalloc(max*VBINSIZE*sizeof(double),"fix/srd:sbuf");
- sbuf2 = (double *)
- memory->smalloc(max*VBINSIZE*sizeof(double),"fix/srd:sbuf");
- rbuf1 = (double *)
- memory->smalloc(max*VBINSIZE*sizeof(double),"fix/srd:rbuf");
- rbuf2 = (double *)
- memory->smalloc(max*VBINSIZE*sizeof(double),"fix/srd:rbuf");
+ memory->create(sbuf1,max*VBINSIZE,"fix/srd:sbuf");
+ memory->create(sbuf2,max*VBINSIZE,"fix/srd:sbuf");
+ memory->create(rbuf1,max*VBINSIZE,"fix/srd:rbuf");
+ memory->create(rbuf2,max*VBINSIZE,"fix/srd:rbuf");
}
// commflag = 1 if any comm required due to bins overlapping proc boundaries
@@ -2865,18 +2861,14 @@ void FixSRD::setup_velocity_shift(int ishift, int dynamic)
}
if (reallocflag) {
- memory->sfree(first->sendlist);
- memory->sfree(first->recvlist);
- memory->sfree(second->sendlist);
- memory->sfree(second->recvlist);
- first->sendlist = (int *)
- memory->smalloc(nbinsq*sizeof(int),"fix/srd:sendlist");
- first->recvlist = (int *)
- memory->smalloc(nbinsq*sizeof(int),"fix/srd:sendlist");
- second->sendlist = (int *)
- memory->smalloc(nbinsq*sizeof(int),"fix/srd:sendlist");
- second->recvlist = (int *)
- memory->smalloc(nbinsq*sizeof(int),"fix/srd:sendlist");
+ memory->destroy(first->sendlist);
+ memory->destroy(first->recvlist);
+ memory->destroy(second->sendlist);
+ memory->destroy(second->recvlist);
+ memory->create(first->sendlist,nbinsq,"fix/srd:sendlist");
+ memory->create(first->recvlist,nbinsq,"fix/srd:sendlist");
+ memory->create(second->sendlist,nbinsq,"fix/srd:sendlist");
+ memory->create(second->recvlist,nbinsq,"fix/srd:sendlist");
}
m = 0;
@@ -2911,18 +2903,14 @@ void FixSRD::setup_velocity_shift(int ishift, int dynamic)
}
if (reallocflag) {
- memory->sfree(first->sendlist);
- memory->sfree(first->recvlist);
- memory->sfree(second->sendlist);
- memory->sfree(second->recvlist);
- first->sendlist = (int *)
- memory->smalloc(nbinsq*sizeof(int),"fix/srd:sendlist");
- first->recvlist = (int *)
- memory->smalloc(nbinsq*sizeof(int),"fix/srd:sendlist");
- second->sendlist = (int *)
- memory->smalloc(nbinsq*sizeof(int),"fix/srd:sendlist");
- second->recvlist = (int *)
- memory->smalloc(nbinsq*sizeof(int),"fix/srd:sendlist");
+ memory->destroy(first->sendlist);
+ memory->destroy(first->recvlist);
+ memory->destroy(second->sendlist);
+ memory->destroy(second->recvlist);
+ memory->create(first->sendlist,nbinsq,"fix/srd:sendlist");
+ memory->create(first->recvlist,nbinsq,"fix/srd:sendlist");
+ memory->create(second->sendlist,nbinsq,"fix/srd:sendlist");
+ memory->create(second->recvlist,nbinsq,"fix/srd:sendlist");
}
m = 0;
@@ -2958,18 +2946,14 @@ void FixSRD::setup_velocity_shift(int ishift, int dynamic)
}
if (reallocflag) {
- memory->sfree(first->sendlist);
- memory->sfree(first->recvlist);
- memory->sfree(second->sendlist);
- memory->sfree(second->recvlist);
- first->sendlist = (int *)
- memory->smalloc(nbinx*nbiny*sizeof(int),"fix/srd:sendlist");
- first->recvlist = (int *)
- memory->smalloc(nbinx*nbiny*sizeof(int),"fix/srd:sendlist");
- second->sendlist = (int *)
- memory->smalloc(nbinx*nbiny*sizeof(int),"fix/srd:sendlist");
- second->recvlist = (int *)
- memory->smalloc(nbinx*nbiny*sizeof(int),"fix/srd:sendlist");
+ memory->destroy(first->sendlist);
+ memory->destroy(first->recvlist);
+ memory->destroy(second->sendlist);
+ memory->destroy(second->recvlist);
+ memory->create(first->sendlist,nbinx*nbiny,"fix/srd:sendlist");
+ memory->create(first->recvlist,nbinx*nbiny,"fix/srd:sendlist");
+ memory->create(second->sendlist,nbinx*nbiny,"fix/srd:sendlist");
+ memory->create(second->recvlist,nbinx*nbiny,"fix/srd:sendlist");
}
m = 0;
@@ -2993,7 +2977,7 @@ void FixSRD::setup_velocity_shift(int ishift, int dynamic)
// allocate vbins, only for dynamic = 0
if (dynamic == 0 && nbins > shifts[ishift].maxvbin) {
- memory->sfree(shifts[ishift].vbin);
+ memory->destroy(shifts[ishift].vbin);
shifts[ishift].maxvbin = nbins;
shifts[ishift].vbin = (BinAve *)
memory->smalloc(nbins*sizeof(BinAve),"fix/srd:vbin");
@@ -3122,10 +3106,10 @@ void FixSRD::setup_search_bins()
nbins2 = nbin2x*nbin2y*nbin2z;
if (nbins2 > maxbin2) {
- memory->sfree(nbinbig);
+ memory->destroy(nbinbig);
memory->destroy(binbig);
maxbin2 = nbins2;
- nbinbig = (int *) memory->smalloc(nbins2*sizeof(int),"fix/srd:nbinbig");
+ memory->create(nbinbig,nbins2,"fix/srd:nbinbig");
memory->create(binbig,nbins2,ATOMPERBIN,"fix/srd:binbig");
}
}
diff --git a/src/USER-ACKLAND/compute_ackland_atom.cpp b/src/USER-ACKLAND/compute_ackland_atom.cpp
index 20e3cb1ffe..f802e4a43e 100644
--- a/src/USER-ACKLAND/compute_ackland_atom.cpp
+++ b/src/USER-ACKLAND/compute_ackland_atom.cpp
@@ -58,11 +58,11 @@ ComputeAcklandAtom::ComputeAcklandAtom(LAMMPS *lmp, int narg, char **arg) :
ComputeAcklandAtom::~ComputeAcklandAtom()
{
- memory->sfree(structure);
- memory->sfree(distsq);
- memory->sfree(nearest);
- memory->sfree(nearest_n0);
- memory->sfree(nearest_n1);
+ memory->destroy(structure);
+ memory->destroy(distsq);
+ memory->destroy(nearest);
+ memory->destroy(nearest_n0);
+ memory->destroy(nearest_n1);
}
/* ---------------------------------------------------------------------- */
@@ -106,10 +106,9 @@ void ComputeAcklandAtom::compute_peratom()
// grow structure array if necessary
if (atom->nlocal > nmax) {
- memory->sfree(structure);
+ memory->destroy(structure);
nmax = atom->nmax;
- structure = (double *)
- memory->smalloc(nmax*sizeof(double),"compute/ackland/atom:ackland");
+ memory->create(structure,nmax,"compute/ackland/atom:ackland");
vector_atom = structure;
}
@@ -142,19 +141,15 @@ void ComputeAcklandAtom::compute_peratom()
// ensure distsq and nearest arrays are long enough
if (jnum > maxneigh) {
- memory->sfree(distsq);
- memory->sfree(nearest);
- memory->sfree(nearest_n0);
- memory->sfree(nearest_n1);
+ memory->destroy(distsq);
+ memory->destroy(nearest);
+ memory->destroy(nearest_n0);
+ memory->destroy(nearest_n1);
maxneigh = jnum;
- distsq = (double *) memory->smalloc(maxneigh*sizeof(double),
- "compute/ackland/atom:distsq");
- nearest = (int *) memory->smalloc(maxneigh*sizeof(int),
- "compute/ackland/atom:nearest");
- nearest_n0 = (int *) memory->smalloc(maxneigh*sizeof(int),
- "compute/ackland/atom:nearest_n0");
- nearest_n1 = (int *) memory->smalloc(maxneigh*sizeof(int),
- "compute/ackland/atom:nearest_n1");
+ memory->create(distsq,maxneigh,"compute/ackland/atom:distsq");
+ memory->create(nearest,maxneigh,"compute/ackland/atom:nearest");
+ memory->create(nearest_n0,maxneigh,"compute/ackland/atom:nearest_n0");
+ memory->create(nearest_n1,maxneigh,"compute/ackland/atom:nearest_n1");
}
// loop over list of all neighbors within force cutoff
diff --git a/src/USER-CD-EAM/pair_cdeam.cpp b/src/USER-CD-EAM/pair_cdeam.cpp
index da82847afb..efa829f80d 100644
--- a/src/USER-CD-EAM/pair_cdeam.cpp
+++ b/src/USER-CD-EAM/pair_cdeam.cpp
@@ -72,8 +72,8 @@ PairCDEAM::PairCDEAM(LAMMPS *lmp, int _cdeamVersion) : PairEAM(lmp), PairEAMAllo
PairCDEAM::~PairCDEAM()
{
- memory->sfree(rhoB);
- memory->sfree(D_values);
+ memory->destroy(rhoB);
+ memory->destroy(D_values);
if(hcoeff) delete[] hcoeff;
}
@@ -90,15 +90,15 @@ void PairCDEAM::compute(int eflag, int vflag)
// Grow per-atom arrays if necessary
if(atom->nmax > nmax) {
- memory->sfree(rho);
- memory->sfree(fp);
- memory->sfree(rhoB);
- memory->sfree(D_values);
+ memory->destroy(rho);
+ memory->destroy(fp);
+ memory->destroy(rhoB);
+ memory->destroy(D_values);
nmax = atom->nmax;
- rho = (double *)memory->smalloc(nmax*sizeof(double),"pair:rho");
- rhoB = (double *)memory->smalloc(nmax*sizeof(double),"pair:rhoB");
- fp = (double *)memory->smalloc(nmax*sizeof(double),"pair:fp");
- D_values = (double *)memory->smalloc(nmax*sizeof(double),"pair:D_values");
+ memory->create(rho,nmax,"pair:rho");
+ memory->create(rhoB,nmax,"pair:rhoB");
+ memory->create(fp,nmax,"pair:fp");
+ memory->create(D_values,nmax,"pair:D_values");
}
double **x = atom->x;
diff --git a/src/USER-CG-CMM/angle_cg_cmm.cpp b/src/USER-CG-CMM/angle_cg_cmm.cpp
index 6eb8911480..a818b061f1 100644
--- a/src/USER-CG-CMM/angle_cg_cmm.cpp
+++ b/src/USER-CG-CMM/angle_cg_cmm.cpp
@@ -40,13 +40,13 @@ AngleCGCMM::AngleCGCMM(LAMMPS *lmp) : Angle(lmp) {}
AngleCGCMM::~AngleCGCMM()
{
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(k);
- memory->sfree(theta0);
- memory->sfree(cg_type);
- memory->sfree(epsilon);
- memory->sfree(sigma);
- memory->sfree(rcut);
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(theta0);
+ memory->destroy(cg_type);
+ memory->destroy(epsilon);
+ memory->destroy(sigma);
+ memory->destroy(rcut);
}
}
@@ -277,14 +277,14 @@ void AngleCGCMM::allocate()
allocated = 1;
int n = atom->nangletypes;
- k = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k");
- theta0 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:theta0");
- epsilon = (double *) memory->smalloc((n+1)*sizeof(double),"angle:epsilon");
- sigma = (double *) memory->smalloc((n+1)*sizeof(double),"angle:sigma");
- rcut = (double *) memory->smalloc((n+1)*sizeof(double),"angle:rcut");
+ memory->create(k,n+1,"angle:k");
+ memory->create(theta0,n+1,"angle:theta0");
+ memory->create(epsilon,n+1,"angle:epsilon");
+ memory->create(sigma,n+1,"angle:sigma");
+ memory->create(rcut,n+1,"angle:rcut");
- cg_type = (int *) memory->smalloc((n+1)*sizeof(int),"angle:cg_type");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag");
+ memory->create(cg_type,n+1,"angle:cg_type");
+ memory->create(setflag,n+1,"angle:setflag");
for (int i = 1; i <= n; i++) {
cg_type[i] = CG_NOT_SET;
setflag[i] = 0;
diff --git a/src/USER-CG-CMM/pair_cg_cmm_coul_long.cpp b/src/USER-CG-CMM/pair_cg_cmm_coul_long.cpp
index 441528c8ff..567f92e930 100644
--- a/src/USER-CG-CMM/pair_cg_cmm_coul_long.cpp
+++ b/src/USER-CG-CMM/pair_cg_cmm_coul_long.cpp
@@ -72,18 +72,18 @@ void PairCGCMMCoulLong::allocate()
void PairCGCMMCoulLong::free_tables()
{
- memory->sfree(rtable);
- memory->sfree(drtable);
- memory->sfree(ftable);
- memory->sfree(dftable);
- memory->sfree(ctable);
- memory->sfree(dctable);
- memory->sfree(etable);
- memory->sfree(detable);
- memory->sfree(vtable);
- memory->sfree(dvtable);
- memory->sfree(ptable);
- memory->sfree(dptable);
+ memory->destroy(rtable);
+ memory->destroy(drtable);
+ memory->destroy(ftable);
+ memory->destroy(dftable);
+ memory->destroy(ctable);
+ memory->destroy(dctable);
+ memory->destroy(etable);
+ memory->destroy(detable);
+ memory->destroy(vtable);
+ memory->destroy(dvtable);
+ memory->destroy(ptable);
+ memory->destroy(dptable);
}
/* ---------------------------------------------------------------------- */
@@ -148,22 +148,22 @@ void PairCGCMMCoulLong::init_tables()
if (ftable) free_tables();
- rtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:rtable");
- ftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ftable");
- ctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ctable");
- etable = (double *) memory->smalloc(ntable*sizeof(double),"pair:etable");
- drtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:drtable");
- dftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dftable");
- dctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dctable");
- detable = (double *) memory->smalloc(ntable*sizeof(double),"pair:detable");
+ memory->create(rtable,ntable,"pair:rtable");
+ memory->create(ftable,ntable,"pair:ftable");
+ memory->create(ctable,ntable,"pair:ctable");
+ memory->create(etable,ntable,"pair:etable");
+ memory->create(drtable,ntable,"pair:drtable");
+ memory->create(dftable,ntable,"pair:dftable");
+ memory->create(dctable,ntable,"pair:dctable");
+ memory->create(detable,ntable,"pair:detable");
if (cut_respa == NULL) {
vtable = ptable = dvtable = dptable = NULL;
} else {
- vtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:vtable");
- ptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ptable");
- dvtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dvtable");
- dptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dptable");
+ memory->create(vtable,ntable,"pair:vtable");
+ memory->create(ptable,ntable,"pair:ptable");
+ memory->create(dvtable,ntable,"pair:dvtable");
+ memory->create(dptable,ntable,"pair:dptable");
}
union_int_float_t rsq_lookup;
diff --git a/src/USER-EFF/compute_ke_atom_eff.cpp b/src/USER-EFF/compute_ke_atom_eff.cpp
index 20d866c5a0..d0c0fed1a5 100644
--- a/src/USER-EFF/compute_ke_atom_eff.cpp
+++ b/src/USER-EFF/compute_ke_atom_eff.cpp
@@ -51,7 +51,7 @@ ComputeKEAtomEff::ComputeKEAtomEff(LAMMPS *lmp, int narg, char **arg) :
ComputeKEAtomEff::~ComputeKEAtomEff()
{
- memory->sfree(ke);
+ memory->destroy(ke);
}
/* ---------------------------------------------------------------------- */
@@ -74,10 +74,9 @@ void ComputeKEAtomEff::compute_peratom()
// grow ke array if necessary
if (atom->nlocal > nmax) {
- memory->sfree(ke);
+ memory->destroy(ke);
nmax = atom->nmax;
- ke = (double *)
- memory->smalloc(nmax*sizeof(double),"compute/ke/atom/eff:ke");
+ memory->create(ke,nmax,"compute/ke/atom/eff:ke");
vector_atom = ke;
}
diff --git a/src/USER-EFF/fix_langevin_eff.cpp b/src/USER-EFF/fix_langevin_eff.cpp
index 81cfbbc589..2758ebea07 100644
--- a/src/USER-EFF/fix_langevin_eff.cpp
+++ b/src/USER-EFF/fix_langevin_eff.cpp
@@ -49,7 +49,7 @@ FixLangevinEff::FixLangevinEff(LAMMPS *lmp, int narg, char **arg) :
FixLangevinEff::~FixLangevinEff()
{
- memory->sfree(erforcelangevin);
+ memory->destroy(erforcelangevin);
}
/* ---------------------------------------------------------------------- */
@@ -122,11 +122,10 @@ void FixLangevinEff::post_force_tally()
if (atom->nmax > nmax) {
memory->destroy(flangevin);
- memory->sfree(erforcelangevin);
+ memory->destroy(erforcelangevin);
nmax = atom->nmax;
memory->create(flangevin,nmax,3,"langevin:flangevin");
- erforcelangevin = (double *)
- memory->smalloc(nmax*sizeof(double),"langevin/eff:erforcelangevin");
+ memory->create(erforcelangevin,nmax,"langevin/eff:erforcelangevin");
}
double **v = atom->v;
diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp
index 63ca79d3b6..5cbebbf4ef 100644
--- a/src/USER-EFF/pair_eff_cut.cpp
+++ b/src/USER-EFF/pair_eff_cut.cpp
@@ -55,8 +55,8 @@ PairEffCut::PairEffCut(LAMMPS *lmp) : Pair(lmp)
PairEffCut::~PairEffCut()
{
delete [] pvector;
- memory->sfree(min_eradius);
- memory->sfree(min_erforce);
+ memory->destroy(min_eradius);
+ memory->destroy(min_erforce);
if (allocated) {
memory->destroy(setflag);
@@ -898,13 +898,11 @@ void PairEffCut::min_xf_pointers(int ignore, double **xextra, double **fextra)
// need to be atom->nmax in length
if (atom->nmax > nmax) {
- memory->sfree(min_eradius);
- memory->sfree(min_erforce);
+ memory->destroy(min_eradius);
+ memory->destroy(min_erforce);
nmax = atom->nmax;
- min_eradius = (double *) memory->smalloc(nmax*sizeof(double),
- "pair:min_eradius");
- min_erforce = (double *) memory->smalloc(nmax*sizeof(double),
- "pair:min_erforce");
+ memory->create(min_eradius,nmax,"pair:min_eradius");
+ memory->create(min_erforce,nmax,"pair:min_erforce");
}
*xextra = min_eradius;
diff --git a/src/USER-EWALDN/pair_buck_coul.cpp b/src/USER-EWALDN/pair_buck_coul.cpp
index 8909c19167..dc00608785 100644
--- a/src/USER-EWALDN/pair_buck_coul.cpp
+++ b/src/USER-EWALDN/pair_buck_coul.cpp
@@ -949,22 +949,22 @@ void PairBuckCoul::init_tables()
if (ftable) free_tables();
- rtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:rtable");
- ftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ftable");
- ctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ctable");
- etable = (double *) memory->smalloc(ntable*sizeof(double),"pair:etable");
- drtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:drtable");
- dftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dftable");
- dctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dctable");
- detable = (double *) memory->smalloc(ntable*sizeof(double),"pair:detable");
+ memory->create(rtable,ntable,"pair:rtable");
+ memory->create(ftable,ntable,"pair:ftable");
+ memory->create(ctable,ntable,"pair:ctable");
+ memory->create(etable,ntable,"pair:etable");
+ memory->create(drtable,ntable,"pair:drtable");
+ memory->create(dftable,ntable,"pair:dftable");
+ memory->create(dctable,ntable,"pair:dctable");
+ memory->create(detable,ntable,"pair:detable");
if (cut_respa == NULL) {
vtable = ptable = dvtable = dptable = NULL;
} else {
- vtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:vtable");
- ptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ptable");
- dvtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dvtable");
- dptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dptable");
+ memory->create(vtable,ntable,"pair:vtable");
+ memory->create(ptable,ntable,"pair:ptable");
+ memory->create(dvtable,ntable,"pair:dvtable");
+ memory->create(dptable,ntable,"pair:dptable");
}
union_int_float_t rsq_lookup;
@@ -1101,18 +1101,18 @@ void PairBuckCoul::init_tables()
void PairBuckCoul::free_tables()
{
- memory->sfree(rtable);
- memory->sfree(drtable);
- memory->sfree(ftable);
- memory->sfree(dftable);
- memory->sfree(ctable);
- memory->sfree(dctable);
- memory->sfree(etable);
- memory->sfree(detable);
- memory->sfree(vtable);
- memory->sfree(dvtable);
- memory->sfree(ptable);
- memory->sfree(dptable);
+ memory->destroy(rtable);
+ memory->destroy(drtable);
+ memory->destroy(ftable);
+ memory->destroy(dftable);
+ memory->destroy(ctable);
+ memory->destroy(dctable);
+ memory->destroy(etable);
+ memory->destroy(detable);
+ memory->destroy(vtable);
+ memory->destroy(dvtable);
+ memory->destroy(ptable);
+ memory->destroy(dptable);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/USER-EWALDN/pair_lj_coul.cpp b/src/USER-EWALDN/pair_lj_coul.cpp
index 0a5190525c..60b18e2773 100644
--- a/src/USER-EWALDN/pair_lj_coul.cpp
+++ b/src/USER-EWALDN/pair_lj_coul.cpp
@@ -942,22 +942,22 @@ void PairLJCoul::init_tables()
if (ftable) free_tables();
- rtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:rtable");
- ftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ftable");
- ctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ctable");
- etable = (double *) memory->smalloc(ntable*sizeof(double),"pair:etable");
- drtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:drtable");
- dftable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dftable");
- dctable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dctable");
- detable = (double *) memory->smalloc(ntable*sizeof(double),"pair:detable");
+ memory->create(rtable,ntable,"pair:rtable");
+ memory->create(ftable,ntable,"pair:ftable");
+ memory->create(ctable,ntable,"pair:ctable");
+ memory->create(etable,ntable,"pair:etable");
+ memory->create(drtable,ntable,"pair:drtable");
+ memory->create(dftable,ntable,"pair:dftable");
+ memory->create(dctable,ntable,"pair:dctable");
+ memory->create(detable,ntable,"pair:detable");
if (cut_respa == NULL) {
vtable = ptable = dvtable = dptable = NULL;
} else {
- vtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:vtable");
- ptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:ptable");
- dvtable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dvtable");
- dptable = (double *) memory->smalloc(ntable*sizeof(double),"pair:dptable");
+ memory->create(vtable,ntable,"pair:vtable");
+ memory->create(ptable,ntable,"pair:ptable");
+ memory->create(dvtable,ntable,"pair:dvtable");
+ memory->create(dptable,ntable,"pair:dptable");
}
union_int_float_t rsq_lookup;
@@ -1094,18 +1094,18 @@ void PairLJCoul::init_tables()
void PairLJCoul::free_tables()
{
- memory->sfree(rtable);
- memory->sfree(drtable);
- memory->sfree(ftable);
- memory->sfree(dftable);
- memory->sfree(ctable);
- memory->sfree(dctable);
- memory->sfree(etable);
- memory->sfree(detable);
- memory->sfree(vtable);
- memory->sfree(dvtable);
- memory->sfree(ptable);
- memory->sfree(dptable);
+ memory->destroy(rtable);
+ memory->destroy(drtable);
+ memory->destroy(ftable);
+ memory->destroy(dftable);
+ memory->destroy(ctable);
+ memory->destroy(dctable);
+ memory->destroy(etable);
+ memory->destroy(detable);
+ memory->destroy(vtable);
+ memory->destroy(dvtable);
+ memory->destroy(ptable);
+ memory->destroy(dptable);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/USER-IMD/fix_imd.cpp b/src/USER-IMD/fix_imd.cpp
index 380f67cc24..758947dd6d 100644
--- a/src/USER-IMD/fix_imd.cpp
+++ b/src/USER-IMD/fix_imd.cpp
@@ -435,7 +435,7 @@ void FixIMD::setup(int)
MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world);
maxbuf = nmax*size_one;
- comm_buf = memory->smalloc(maxbuf,"imd:comm_buf");
+ comm_buf = (void *) memory->smalloc(maxbuf,"imd:comm_buf");
connect_msg = 1;
reconnect();
@@ -566,10 +566,10 @@ void FixIMD::post_force(int vflag)
if (mask[i] & groupbit) ++nme;
MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world);
- if (nmax*size_one > maxbuf) {
- memory->sfree(comm_buf);
+ if (nmax*size_one > maxbuf) {
+ memory->destroy(comm_buf);
maxbuf = nmax*size_one;
- comm_buf = memory->smalloc(maxbuf,"imd:comm_buf");
+ comm_buf = (void *) memory->smalloc(maxbuf,"imd:comm_buf");
}
MPI_Status status;
@@ -666,7 +666,7 @@ void FixIMD::post_force(int vflag)
/* disconnect from client. wait for new connection. */
imd_paused = 0;
imd_forces = 0;
- memory->sfree(force_buf);
+ memory->destroy(force_buf);
force_buf = NULL;
imdsock_destroy(clientsock);
clientsock = NULL;
@@ -730,9 +730,9 @@ void FixIMD::post_force(int vflag)
imd_recv_mdcomm(clientsock, length, imd_tags, imd_fdat);
if (imd_forces < length) { /* grow holding space for forces, if needed. */
- if (force_buf != NULL)
- memory->sfree(force_buf);
- force_buf = memory->smalloc(length*size_one, "imd:force_buf");
+ memory->destroy(force_buf);
+ force_buf = (void *) memory->smalloc(length*size_one,
+ "imd:force_buf");
}
imd_forces = length;
buf = static_cast<struct commdata *>(force_buf);
@@ -801,9 +801,9 @@ void FixIMD::post_force(int vflag)
/* check if we need to readjust the forces comm buffer on the receiving nodes. */
if (me != 0) {
if (old_imd_forces < imd_forces) { /* grow holding space for forces, if needed. */
- if (force_buf != NULL)
- memory->sfree(force_buf);
- force_buf = memory->smalloc(imd_forces*size_one, "imd:force_buf");
+ memory->destroy(force_buf);
+ force_buf = (void *) memory->smalloc(imd_forces*size_one,
+ "imd:force_buf");
}
}
MPI_Bcast(force_buf, imd_forces*size_one, MPI_BYTE, 0, world);
diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp
index 913919f558..0ae8ea74a8 100644
--- a/src/USER-REAXC/fix_qeq_reax.cpp
+++ b/src/USER-REAXC/fix_qeq_reax.cpp
@@ -119,9 +119,9 @@ FixQEqReax::~FixQEqReax()
memory->destroy(shld);
if (!reaxflag) {
- memory->sfree(chi);
- memory->sfree(eta);
- memory->sfree(gamma);
+ memory->destroy(chi);
+ memory->destroy(eta);
+ memory->destroy(gamma);
}
}
@@ -159,10 +159,9 @@ void FixQEqReax::pertype_parameters(char *arg)
reaxflag = 0;
ntypes = atom->ntypes;
- chi = (double*) memory->smalloc(sizeof(double)*(ntypes+1),"qeq/reax:chi");
- eta = (double*) memory->smalloc(sizeof(double)*(ntypes+1),"qeq/reax:eta");
- gamma = (double*) memory->smalloc(sizeof(double)*(ntypes+1),
- "qeq/reax:gamma");
+ memory->create(chi,ntypes+1,"qeq/reax:chi");
+ memory->create(eta,ntypes+1,"qeq/reax:eta");
+ memory->create(gamma,ntypes+1,"qeq/reax:gamma");
if (comm->me == 0) {
if ((pf = fopen(arg,"r")) == NULL)
@@ -191,39 +190,38 @@ void FixQEqReax::allocate_storage()
{
nmax = atom->nmax;
- s = (double*) memory->smalloc( nmax * sizeof(double), "qeq:s" );
- t = (double*) memory->smalloc( nmax * sizeof(double), "qeq:t" );
+ memory->create(s,nmax,"qeq:s");
+ memory->create(t,nmax,"qeq:t");
- Hdia_inv = (double*) memory->smalloc(nmax * sizeof(double), "qeq:Hdia_inv");
- b_s = (double*) memory->smalloc( nmax * sizeof(double), "qeq:b_s" );
- b_t = (double*) memory->smalloc( nmax * sizeof(double), "qeq:b_t" );
- b_prc = (double*) memory->smalloc( nmax * sizeof(double), "qeq:b_prc" );
- b_prm = (double*) memory->smalloc( nmax * sizeof(double), "qeq:b_prm" );
+ memory->create(Hdia_inv,nmax,"qeq:Hdia_inv");
+ memory->create(b_s,nmax,"qeq:b_s");
+ memory->create(b_t,nmax,"qeq:b_t");
+ memory->create(b_prc,nmax,"qeq:b_prc");
+ memory->create(b_prm,nmax,"qeq:b_prm");
- // CG
- p = (double*) memory->smalloc( nmax * sizeof(double), "qeq:p" );
- q = (double*) memory->smalloc( nmax * sizeof(double), "qeq:q" );
- r = (double*) memory->smalloc( nmax * sizeof(double), "qeq:r" );
- d = (double*) memory->smalloc( nmax * sizeof(double), "qeq:d" );
+ memory->create(p,nmax,"qeq:p");
+ memory->create(q,nmax,"qeq:q");
+ memory->create(r,nmax,"qeq:r");
+ memory->create(d,nmax,"qeq:d");
}
/* ---------------------------------------------------------------------- */
void FixQEqReax::deallocate_storage()
{
- memory->sfree(s);
- memory->sfree(t);
+ memory->destroy(s);
+ memory->destroy(t);
- memory->sfree( Hdia_inv );
- memory->sfree( b_s );
- memory->sfree( b_t );
- memory->sfree( b_prc );
- memory->sfree( b_prm );
+ memory->destroy( Hdia_inv );
+ memory->destroy( b_s );
+ memory->destroy( b_t );
+ memory->destroy( b_prc );
+ memory->destroy( b_prm );
- memory->sfree( p );
- memory->sfree( q );
- memory->sfree( r );
- memory->sfree( d );
+ memory->destroy( p );
+ memory->destroy( q );
+ memory->destroy( r );
+ memory->destroy( d );
}
/* ---------------------------------------------------------------------- */
@@ -255,20 +253,20 @@ void FixQEqReax::allocate_matrix()
H.n = n_cap;
H.m = m_cap;
- H.firstnbr = (int*) memory->smalloc( n_cap * sizeof(int), "qeq:H.firstnbr" );
- H.numnbrs = (int*) memory->smalloc( n_cap * sizeof(int), "qeq:H.numnbrs" );
- H.jlist = (int*) memory->smalloc( m_cap * sizeof(int), "qeq:H.jlist" );
- H.val = (double*) memory->smalloc( m_cap * sizeof(double), "qeq:H.val" );
+ memory->create(H.firstnbr,n_cap,"qeq:H.firstnbr");
+ memory->create(H.numnbrs,n_cap,"qeq:H.numnbrs");
+ memory->create(H.jlist,m_cap,"qeq:H.jlist");
+ memory->create(H.val,m_cap,"qeq:H.val");
}
/* ---------------------------------------------------------------------- */
void FixQEqReax::deallocate_matrix()
{
- memory->sfree( H.firstnbr );
- memory->sfree( H.numnbrs );
- memory->sfree( H.jlist );
- memory->sfree( H.val );
+ memory->destroy( H.firstnbr );
+ memory->destroy( H.numnbrs );
+ memory->destroy( H.jlist );
+ memory->destroy( H.val );
}
/* ---------------------------------------------------------------------- */
diff --git a/src/USER-REAXC/fix_reax_c.cpp b/src/USER-REAXC/fix_reax_c.cpp
index c3af1de47e..6fb9b5c077 100644
--- a/src/USER-REAXC/fix_reax_c.cpp
+++ b/src/USER-REAXC/fix_reax_c.cpp
@@ -61,8 +61,8 @@ FixReaxC::~FixReaxC()
// delete locally stored arrays
- memory->sfree(num_bonds);
- memory->sfree(num_hbonds);
+ memory->destroy(num_bonds);
+ memory->destroy(num_hbonds);
}
/* ---------------------------------------------------------------------- */
@@ -90,10 +90,8 @@ double FixReaxC::memory_usage()
void FixReaxC::grow_arrays(int nmax)
{
- num_bonds = (int *) memory->srealloc(num_bonds,nmax*sizeof(int),
- "reaxc:num_bonds");
- num_hbonds = (int *) memory->srealloc(num_hbonds,nmax*sizeof(int),
- "reaxc:num_hbonds");
+ memory->grow(num_bonds,nmax,"reaxc:num_bonds");
+ memory->grow(num_hbonds,nmax,"reaxc:num_hbonds");
}
/* ----------------------------------------------------------------------
diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp
index 340cf804cf..efbb368f9b 100644
--- a/src/USER-REAXC/pair_reax_c.cpp
+++ b/src/USER-REAXC/pair_reax_c.cpp
@@ -48,22 +48,22 @@ using namespace LAMMPS_NS;
PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
{
- system = (reax_system *)
- memory->smalloc( sizeof(reax_system), "reax:system" );
+ system = (reax_system *)
+ memory->smalloc(sizeof(reax_system),"reax:system");
control = (control_params *)
- memory->smalloc( sizeof(control_params), "reax:control" );
- data = (simulation_data *)
- memory->smalloc( sizeof(simulation_data), "reax:data" );
- workspace = (storage *)
- memory->smalloc( sizeof(storage), "reax:storage" );
+ memory->smalloc(sizeof(control_params),"reax:control");
+ data = (simulation_data *)
+ memory->smalloc(sizeof(simulation_data),"reax:data");
+ workspace = (storage *)
+ memory->smalloc(sizeof(storage),"reax:storage");
lists = (reax_list *)
- memory->smalloc( LIST_N * sizeof(reax_list), "reax:lists" );
- out_control = (output_controls *)
- memory->smalloc( sizeof(output_controls), "reax:out_control" );
- mpi_data = (mpi_datatypes *)
- memory->smalloc( sizeof(mpi_datatypes), "reax:mpi");
+ memory->smalloc(LIST_N * sizeof(reax_list),"reax:lists");
+ out_control = (output_controls *)
+ memory->smalloc(sizeof(output_controls),"reax:out_control");
+ mpi_data = (mpi_datatypes *)
+ memory->smalloc(sizeof(mpi_datatypes),"reax:mpi");
- MPI_Comm_rank(world, &system->my_rank);
+ MPI_Comm_rank(world,&system->my_rank);
system->my_coords[0] = 0;
system->my_coords[1] = 0;
@@ -111,13 +111,13 @@ PairReaxC::~PairReaxC()
DeAllocate_System( system );
//fprintf( stderr, "4\n" );
- memory->sfree( system );
- memory->sfree( control );
- memory->sfree( data );
- memory->sfree( workspace );
- memory->sfree( lists );
- memory->sfree( out_control );
- memory->sfree( mpi_data );
+ memory->destroy( system );
+ memory->destroy( control );
+ memory->destroy( data );
+ memory->destroy( workspace );
+ memory->destroy( lists );
+ memory->destroy( out_control );
+ memory->destroy( mpi_data );
//fprintf( stderr, "5\n" );
// deallocate interface storage
diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp
index 074921248c..89604797a7 100644
--- a/src/USER-REAXC/reaxc_tool_box.cpp
+++ b/src/USER-REAXC/reaxc_tool_box.cpp
@@ -453,7 +453,7 @@ void *scalloc( int n, int size, char *name, MPI_Comm comm )
/* safe free */
-void sfree( void *ptr, char *name )
+void destroy( void *ptr, char *name )
{
if( ptr == NULL ) {
fprintf( stderr, "WARNING: trying to free the already NULL pointer %s!\n",
diff --git a/src/XTC/dump_xtc.cpp b/src/XTC/dump_xtc.cpp
index 8ae59758c1..1b96f9e1bb 100644
--- a/src/XTC/dump_xtc.cpp
+++ b/src/XTC/dump_xtc.cpp
@@ -73,7 +73,7 @@ DumpXTC::DumpXTC(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
error->all("Too many atoms for dump xtc");
natoms = static_cast<int> (n);
- coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
+ memory->create(coords,3*natoms,"dump:coords");
// sfactor = conversion of coords to XTC units
// GROMACS standard is nanometers, not Angstroms
@@ -90,7 +90,7 @@ DumpXTC::DumpXTC(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
DumpXTC::~DumpXTC()
{
- memory->sfree(coords);
+ memory->destroy(coords);
if (me == 0) {
xdrclose(&xd);
@@ -148,8 +148,8 @@ void DumpXTC::write_header(bigint nbig)
if (n != natoms) {
natoms = n;
- memory->sfree(coords);
- coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
+ memory->destroy(coords);
+ memory->create(coords,3*natoms,"dump:coords");
}
// only proc 0 writes header
diff --git a/src/angle.cpp b/src/angle.cpp
index 2884dd7ac4..0073044d3c 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -39,7 +39,7 @@ Angle::Angle(LAMMPS *lmp) : Pointers(lmp)
Angle::~Angle()
{
- memory->sfree(eatom);
+ memory->destroy(eatom);
memory->destroy(vatom);
}
@@ -77,8 +77,8 @@ void Angle::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatom) {
maxeatom = atom->nmax;
- memory->sfree(eatom);
- eatom = (double *) memory->smalloc(maxeatom*sizeof(double),"bond:eatom");
+ memory->destroy(eatom);
+ memory->create(eatom,maxeatom,"bond:eatom");
}
if (vflag_atom && atom->nmax > maxvatom) {
maxvatom = atom->nmax;
diff --git a/src/bond.cpp b/src/bond.cpp
index e30ebdc73d..b4365acf36 100644
--- a/src/bond.cpp
+++ b/src/bond.cpp
@@ -40,7 +40,7 @@ Bond::Bond(LAMMPS *lmp) : Pointers(lmp)
Bond::~Bond()
{
- memory->sfree(eatom);
+ memory->destroy(eatom);
memory->destroy(vatom);
}
@@ -79,8 +79,8 @@ void Bond::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatom) {
maxeatom = atom->nmax;
- memory->sfree(eatom);
- eatom = (double *) memory->smalloc(maxeatom*sizeof(double),"bond:eatom");
+ memory->destroy(eatom);
+ memory->create(eatom,maxeatom,"bond:eatom");
}
if (vflag_atom && atom->nmax > maxvatom) {
maxvatom = atom->nmax;
diff --git a/src/bond_hybrid.cpp b/src/bond_hybrid.cpp
index d177f716c2..c06aa5647b 100644
--- a/src/bond_hybrid.cpp
+++ b/src/bond_hybrid.cpp
@@ -46,8 +46,8 @@ BondHybrid::~BondHybrid()
}
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(map);
+ memory->destroy(setflag);
+ memory->destroy(map);
delete [] nbondlist;
delete [] maxbond;
for (int i = 0; i < nstyles; i++)
@@ -142,8 +142,8 @@ void BondHybrid::allocate()
allocated = 1;
int n = atom->nbondtypes;
- map = (int *) memory->smalloc((n+1)*sizeof(int),"bond:map");
- setflag = (int *) memory->smalloc((n+1)*sizeof(int),"bond:setflag");
+ memory->create(map,n+1,"bond:map");
+ memory->create(setflag,n+1,"bond:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
nbondlist = new int[nstyles];
@@ -173,8 +173,8 @@ void BondHybrid::settings(int narg, char **arg)
}
if (allocated) {
- memory->sfree(setflag);
- memory->sfree(map);
+ memory->destroy(setflag);
+ memory->destroy(map);
delete [] nbondlist;
delete [] maxbond;
for (int i = 0; i < nstyles; i++)
diff --git a/src/compute.cpp b/src/compute.cpp
index 44c628e27a..2186cb71c5 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -94,8 +94,8 @@ Compute::~Compute()
delete [] id;
delete [] style;
- memory->sfree(tlist);
- memory->sfree(molmap);
+ memory->destroy(tlist);
+ memory->destroy(molmap);
}
/* ---------------------------------------------------------------------- */
@@ -163,8 +163,7 @@ void Compute::addstep(bigint ntimestep)
if (ntime == maxtime) {
maxtime += DELTA;
- tlist = (bigint *)
- memory->srealloc(tlist,maxtime*sizeof(bigint),"compute:tlist");
+ memory->grow(tlist,maxtime,"compute:tlist");
}
// move remainder of list upward and insert ntimestep
@@ -215,7 +214,7 @@ int Compute::molecules_in_group(int &idlo, int &idhi)
{
int i;
- memory->sfree(molmap);
+ memory->destroy(molmap);
molmap = NULL;
// find lo/hi molecule ID for any atom in group
@@ -252,15 +251,15 @@ int Compute::molecules_in_group(int &idlo, int &idhi)
// set to 1 for IDs that appear in group across all procs, else 0
int nlen = idhi-idlo+1;
- molmap = (int *) memory->smalloc(nlen*sizeof(int),"compute:molmap");
+ memory->create(molmap,nlen,"compute:molmap");
for (i = 0; i < nlen; i++) molmap[i] = 0;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
molmap[molecule[i]-idlo] = 1;
- int *molmapall =
- (int *) memory->smalloc(nlen*sizeof(int),"compute:molmapall");
+ int *molmapall;
+ memory->create(molmapall,nlen,"compute:molmapall");
MPI_Allreduce(molmap,molmapall,nlen,MPI_INT,MPI_MAX,world);
// nmolecules = # of non-zero IDs in molmap
@@ -270,7 +269,7 @@ int Compute::molecules_in_group(int &idlo, int &idhi)
for (i = 0; i < nlen; i++)
if (molmapall[i]) molmap[i] = nmolecules++;
else molmap[i] = -1;
- memory->sfree(molmapall);
+ memory->destroy(molmapall);
// warn if any molecule has some atoms in group and some not in group
@@ -290,7 +289,7 @@ int Compute::molecules_in_group(int &idlo, int &idhi)
if (nmolecules < nlen) return nmolecules;
if (idlo > 1) return nmolecules;
- memory->sfree(molmap);
+ memory->destroy(molmap);
molmap = NULL;
return nmolecules;
}
diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp
index 7a7ebf978b..6f9bce918c 100644
--- a/src/compute_angle_local.cpp
+++ b/src/compute_angle_local.cpp
@@ -62,7 +62,7 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
ComputeAngleLocal::~ComputeAngleLocal()
{
- memory->sfree(vector);
+ memory->destroy(vector);
memory->destroy(array);
}
@@ -197,9 +197,8 @@ void ComputeAngleLocal::reallocate(int n)
while (nmax < n) nmax += DELTA;
if (nvalues == 1) {
- memory->sfree(vector);
- vector = (double *) memory->smalloc(nmax*sizeof(double),
- "bond/local:vector");
+ memory->destroy(vector);
+ memory->create(vector,nmax,"bond/local:vector");
vector_local = vector;
} else {
memory->destroy(array);
diff --git a/src/compute_atom_molecule.cpp b/src/compute_atom_molecule.cpp
index 00fb93295b..9466ae92a9 100644
--- a/src/compute_atom_molecule.cpp
+++ b/src/compute_atom_molecule.cpp
@@ -138,10 +138,8 @@ ComputeAtomMolecule(LAMMPS *lmp, int narg, char **arg) :
aone = array = NULL;
if (nvalues == 1) {
- vone = (double *) memory->smalloc(nmolecules*sizeof(double),
- "atom/molecule:vone");
- vector = (double *) memory->smalloc(nmolecules*sizeof(double),
- "atom/molecule:vector");
+ memory->create(vone,nmolecules,"atom/molecule:vone");
+ memory->create(vector,nmolecules,"atom/molecule:vector");
vector_flag = 1;
size_vector = nmolecules;
extvector = 0;
@@ -168,11 +166,11 @@ ComputeAtomMolecule::~ComputeAtomMolecule()
delete [] ids;
delete [] value2index;
- memory->sfree(vone);
- memory->sfree(vector);
+ memory->destroy(vone);
+ memory->destroy(vector);
memory->destroy(aone);
memory->destroy(array);
- memory->sfree(scratch);
+ memory->destroy(scratch);
}
/* ---------------------------------------------------------------------- */
@@ -320,9 +318,8 @@ void ComputeAtomMolecule::compute_one(int m)
} else if (which[m] == VARIABLE) {
if (atom->nlocal > maxatom) {
maxatom = atom->nmax;
- memory->sfree(scratch);
- scratch = (double *)
- memory->smalloc(maxatom*sizeof(double),"atom/molecule:scratch");
+ memory->destroy(scratch);
+ memory->create(scratch,maxatom,"atom/molecule:scratch");
peratom = scratch;
}
diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index c012bed3a6..af1710520f 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -62,7 +62,7 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
ComputeBondLocal::~ComputeBondLocal()
{
- memory->sfree(vector);
+ memory->destroy(vector);
memory->destroy(array);
}
@@ -172,9 +172,8 @@ void ComputeBondLocal::reallocate(int n)
while (nmax < n) nmax += DELTA;
if (nvalues == 1) {
- memory->sfree(vector);
- vector = (double *) memory->smalloc(nmax*sizeof(double),
- "bond/local:vector");
+ memory->destroy(vector);
+ memory->create(vector,nmax,"bond/local:vector");
vector_local = vector;
} else {
memory->destroy(array);
diff --git a/src/compute_centro_atom.cpp b/src/compute_centro_atom.cpp
index de559b3e63..0b3ac52a51 100644
--- a/src/compute_centro_atom.cpp
+++ b/src/compute_centro_atom.cpp
@@ -60,9 +60,9 @@ ComputeCentroAtom::ComputeCentroAtom(LAMMPS *lmp, int narg, char **arg) :
ComputeCentroAtom::~ComputeCentroAtom()
{
- memory->sfree(centro);
- memory->sfree(distsq);
- memory->sfree(nearest);
+ memory->destroy(centro);
+ memory->destroy(distsq);
+ memory->destroy(nearest);
}
/* ---------------------------------------------------------------------- */
@@ -108,10 +108,9 @@ void ComputeCentroAtom::compute_peratom()
// grow centro array if necessary
if (atom->nlocal > nmax) {
- memory->sfree(centro);
+ memory->destroy(centro);
nmax = atom->nmax;
- centro = (double *)
- memory->smalloc(nmax*sizeof(double),"centro/atom:centro");
+ memory->create(centro,nmax,"centro/atom:centro");
vector_atom = centro;
}
@@ -150,13 +149,11 @@ void ComputeCentroAtom::compute_peratom()
// insure distsq and nearest arrays are long enough
if (jnum > maxneigh) {
- memory->sfree(distsq);
- memory->sfree(nearest);
+ memory->destroy(distsq);
+ memory->destroy(nearest);
maxneigh = jnum;
- distsq = (double *) memory->smalloc(maxneigh*sizeof(double),
- "centro/atom:distsq");
- nearest = (int *) memory->smalloc(maxneigh*sizeof(int),
- "centro/atom:nearest");
+ memory->create(distsq,maxneigh,"centro/atom:distsq");
+ memory->create(nearest,maxneigh,"centro/atom:nearest");
}
// loop over list of all neighbors within force cutoff
diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp
index 6bc7373e37..e426047e6b 100644
--- a/src/compute_cluster_atom.cpp
+++ b/src/compute_cluster_atom.cpp
@@ -54,7 +54,7 @@ ComputeClusterAtom::ComputeClusterAtom(LAMMPS *lmp, int narg, char **arg) :
ComputeClusterAtom::~ComputeClusterAtom()
{
- memory->sfree(clusterID);
+ memory->destroy(clusterID);
}
/* ---------------------------------------------------------------------- */
@@ -105,10 +105,9 @@ void ComputeClusterAtom::compute_peratom()
// grow clusterID array if necessary
if (atom->nlocal > nmax) {
- memory->sfree(clusterID);
+ memory->destroy(clusterID);
nmax = atom->nmax;
- clusterID = (double *)
- memory->smalloc(nmax*sizeof(double),"cluster/atom:clusterID");
+ memory->create(clusterID,nmax,"cluster/atom:clusterID");
vector_atom = clusterID;
}
diff --git a/src/compute_cna_atom.cpp b/src/compute_cna_atom.cpp
index 0e8df48723..6ad00a2c47 100644
--- a/src/compute_cna_atom.cpp
+++ b/src/compute_cna_atom.cpp
@@ -67,8 +67,8 @@ ComputeCNAAtom::ComputeCNAAtom(LAMMPS *lmp, int narg, char **arg) :
ComputeCNAAtom::~ComputeCNAAtom()
{
memory->destroy(nearest);
- memory->sfree(nnearest);
- memory->sfree(pattern);
+ memory->destroy(nnearest);
+ memory->destroy(pattern);
}
/* ---------------------------------------------------------------------- */
@@ -128,14 +128,13 @@ void ComputeCNAAtom::compute_peratom()
if (atom->nlocal > nmax) {
memory->destroy(nearest);
- memory->sfree(nnearest);
- memory->sfree(pattern);
+ memory->destroy(nnearest);
+ memory->destroy(pattern);
nmax = atom->nmax;
memory->create(nearest,nmax,MAXNEAR,"cna:nearest");
- nnearest = (int *) memory->smalloc(nmax*sizeof(int),"cna:nnearest");
- pattern = (double *) memory->smalloc(nmax*sizeof(double),
- "cna:cna_pattern");
+ memory->create(nnearest,nmax,"cna:nnearest");
+ memory->create(pattern,nmax,"cna:cna_pattern");
vector_atom = pattern;
}
diff --git a/src/compute_com_molecule.cpp b/src/compute_com_molecule.cpp
index 235e6c3c25..5218f415a0 100644
--- a/src/compute_com_molecule.cpp
+++ b/src/compute_com_molecule.cpp
@@ -39,10 +39,8 @@ ComputeCOMMolecule::ComputeCOMMolecule(LAMMPS *lmp, int narg, char **arg) :
nmolecules = molecules_in_group(idlo,idhi);
size_array_rows = nmolecules;
- massproc = (double *) memory->smalloc(nmolecules*sizeof(double),
- "com/molecule:massproc");
- masstotal = (double *) memory->smalloc(nmolecules*sizeof(double),
- "com/molecule:masstotal");
+ memory->create(massproc,nmolecules,"com/molecule:massproc");
+ memory->create(masstotal,nmolecules,"com/molecule:masstotal");
memory->create(com,nmolecules,3,"com/molecule:com");
memory->create(comall,nmolecules,3,"com/molecule:comall");
array = comall;
@@ -78,8 +76,8 @@ ComputeCOMMolecule::ComputeCOMMolecule(LAMMPS *lmp, int narg, char **arg) :
ComputeCOMMolecule::~ComputeCOMMolecule()
{
- memory->sfree(massproc);
- memory->sfree(masstotal);
+ memory->destroy(massproc);
+ memory->destroy(masstotal);
memory->destroy(com);
memory->destroy(comall);
}
diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp
index e645646dd4..46280b69b0 100644
--- a/src/compute_coord_atom.cpp
+++ b/src/compute_coord_atom.cpp
@@ -50,7 +50,7 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
ComputeCoordAtom::~ComputeCoordAtom()
{
- memory->sfree(coordination);
+ memory->destroy(coordination);
}
/* ---------------------------------------------------------------------- */
@@ -98,10 +98,9 @@ void ComputeCoordAtom::compute_peratom()
// grow coordination array if necessary
if (atom->nlocal > nmax) {
- memory->sfree(coordination);
+ memory->destroy(coordination);
nmax = atom->nmax;
- coordination = (double *)
- memory->smalloc(nmax*sizeof(double),"coord/atom:coordination");
+ memory->create(coordination,nmax,"coord/atom:coordination");
vector_atom = coordination;
}
diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp
index 94563588e8..361a0f9772 100644
--- a/src/compute_dihedral_local.cpp
+++ b/src/compute_dihedral_local.cpp
@@ -65,7 +65,7 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
ComputeDihedralLocal::~ComputeDihedralLocal()
{
- memory->sfree(vector);
+ memory->destroy(vector);
memory->destroy(array);
}
@@ -214,9 +214,8 @@ void ComputeDihedralLocal::reallocate(int n)
while (nmax < n) nmax += DELTA;
if (nvalues == 1) {
- memory->sfree(vector);
- vector = (double *) memory->smalloc(nmax*sizeof(double),
- "bond/local:vector");
+ memory->destroy(vector);
+ memory->create(vector,nmax,"bond/local:vector");
vector_local = vector;
} else {
memory->destroy(array);
diff --git a/src/compute_gyration_molecule.cpp b/src/compute_gyration_molecule.cpp
index d0dd1b77b6..80fdca5fa0 100644
--- a/src/compute_gyration_molecule.cpp
+++ b/src/compute_gyration_molecule.cpp
@@ -40,16 +40,12 @@ ComputeGyrationMolecule::ComputeGyrationMolecule(LAMMPS *lmp,
nmolecules = molecules_in_group(idlo,idhi);
size_vector = nmolecules;
- massproc = (double *) memory->smalloc(nmolecules*sizeof(double),
- "gyration/molecule:massproc");
- masstotal = (double *) memory->smalloc(nmolecules*sizeof(double),
- "gyration/molecule:masstotal");
+ memory->create(massproc,nmolecules,"gyration/molecule:massproc");
+ memory->create(masstotal,nmolecules,"gyration/molecule:masstotal");
memory->create(com,nmolecules,3,"gyration/molecule:com");
memory->create(comall,nmolecules,3,"gyration/molecule:comall");
- rg = (double *) memory->smalloc(nmolecules*sizeof(double),
- "gyration/molecule:rg");
- rgall = (double *) memory->smalloc(nmolecules*sizeof(double),
- "gyration/molecule:rgall");
+ memory->create(rg,nmolecules,"gyration/molecule:rg");
+ memory->create(rgall,nmolecules,"gyration/molecule:rgall");
vector = rgall;
// compute masstotal for each molecule
@@ -83,12 +79,12 @@ ComputeGyrationMolecule::ComputeGyrationMolecule(LAMMPS *lmp,
ComputeGyrationMolecule::~ComputeGyrationMolecule()
{
- memory->sfree(massproc);
- memory->sfree(masstotal);
+ memory->destroy(massproc);
+ memory->destroy(masstotal);
memory->destroy(com);
memory->destroy(comall);
- memory->sfree(rg);
- memory->sfree(rgall);
+ memory->destroy(rg);
+ memory->destroy(rgall);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/compute_improper_local.cpp b/src/compute_improper_local.cpp
index 0f22206b42..65e4ec1cc9 100644
--- a/src/compute_improper_local.cpp
+++ b/src/compute_improper_local.cpp
@@ -63,7 +63,7 @@ ComputeImproperLocal::ComputeImproperLocal(LAMMPS *lmp, int narg, char **arg) :
ComputeImproperLocal::~ComputeImproperLocal()
{
- memory->sfree(vector);
+ memory->destroy(vector);
memory->destroy(array);
}
@@ -209,9 +209,8 @@ void ComputeImproperLocal::reallocate(int n)
while (nmax < n) nmax += DELTA;
if (nvalues == 1) {
- memory->sfree(vector);
- vector = (double *) memory->smalloc(nmax*sizeof(double),
- "bond/local:vector");
+ memory->destroy(vector);
+ memory->create(vector,nmax,"bond/local:vector");
vector_local = vector;
} else {
memory->destroy(array);
diff --git a/src/compute_ke_atom.cpp b/src/compute_ke_atom.cpp
index 711617293e..0d6fc2d9c7 100644
--- a/src/compute_ke_atom.cpp
+++ b/src/compute_ke_atom.cpp
@@ -41,7 +41,7 @@ ComputeKEAtom::ComputeKEAtom(LAMMPS *lmp, int narg, char **arg) :
ComputeKEAtom::~ComputeKEAtom()
{
- memory->sfree(ke);
+ memory->destroy(ke);
}
/* ---------------------------------------------------------------------- */
@@ -64,9 +64,9 @@ void ComputeKEAtom::compute_peratom()
// grow ke array if necessary
if (atom->nlocal > nmax) {
- memory->sfree(ke);
+ memory->destroy(ke);
nmax = atom->nmax;
- ke = (double *) memory->smalloc(nmax*sizeof(double),"ke/atom:ke");
+ memory->create(ke,nmax,"ke/atom:ke");
vector_atom = ke;
}
diff --git a/src/compute_msd_molecule.cpp b/src/compute_msd_molecule.cpp
index 7f49857719..a4ad8b021c 100644
--- a/src/compute_msd_molecule.cpp
+++ b/src/compute_msd_molecule.cpp
@@ -39,10 +39,8 @@ ComputeMSDMolecule::ComputeMSDMolecule(LAMMPS *lmp, int narg, char **arg) :
nmolecules = molecules_in_group(idlo,idhi);
size_array_rows = nmolecules;
- massproc = (double *) memory->smalloc(nmolecules*sizeof(double),
- "msd/molecule:massproc");
- masstotal = (double *) memory->smalloc(nmolecules*sizeof(double),
- "msd/molecule:masstotal");
+ memory->create(massproc,nmolecules,"msd/molecule:massproc");
+ memory->create(masstotal,nmolecules,"msd/molecule:masstotal");
memory->create(com,nmolecules,3,"msd/molecule:com");
memory->create(comall,nmolecules,3,"msd/molecule:comall");
memory->create(cominit,nmolecules,3,"msd/molecule:cominit");
@@ -91,8 +89,8 @@ ComputeMSDMolecule::ComputeMSDMolecule(LAMMPS *lmp, int narg, char **arg) :
ComputeMSDMolecule::~ComputeMSDMolecule()
{
- memory->sfree(massproc);
- memory->sfree(masstotal);
+ memory->destroy(massproc);
+ memory->destroy(masstotal);
memory->destroy(com);
memory->destroy(comall);
memory->destroy(cominit);
diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index 53f21ae742..71828e5043 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -62,7 +62,7 @@ ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
ComputePairLocal::~ComputePairLocal()
{
- memory->sfree(vector);
+ memory->destroy(vector);
memory->destroy(array);
}
@@ -213,9 +213,8 @@ void ComputePairLocal::reallocate(int n)
while (nmax < n) nmax += DELTA;
if (nvalues == 1) {
- memory->sfree(vector);
- vector = (double *) memory->smalloc(nmax*sizeof(double),
- "pair/local:vector");
+ memory->destroy(vector);
+ memory->create(vector,nmax,"pair/local:vector");
vector_local = vector;
} else {
memory->destroy(array);
diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp
index c01c817613..3d424e61c2 100755
--- a/src/compute_pe_atom.cpp
+++ b/src/compute_pe_atom.cpp
@@ -66,7 +66,7 @@ ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
ComputePEAtom::~ComputePEAtom()
{
- memory->sfree(energy);
+ memory->destroy(energy);
}
/* ---------------------------------------------------------------------- */
@@ -83,10 +83,9 @@ void ComputePEAtom::compute_peratom()
// needs to be atom->nmax in length
if (atom->nmax > nmax) {
- memory->sfree(energy);
+ memory->destroy(energy);
nmax = atom->nmax;
- energy = (double *)
- memory->smalloc(nmax*sizeof(double),"pe/atom:energy");
+ memory->create(energy,nmax,"pe/atom:energy");
vector_atom = energy;
}
diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index 1e2137e171..1883703c06 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -231,7 +231,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
ComputePropertyAtom::~ComputePropertyAtom()
{
delete [] pack_choice;
- memory->sfree(vector);
+ memory->destroy(vector);
memory->destroy(array);
}
@@ -246,9 +246,8 @@ void ComputePropertyAtom::compute_peratom()
if (atom->nlocal > nmax) {
nmax = atom->nmax;
if (nvalues == 1) {
- memory->sfree(vector);
- vector = (double *) memory->smalloc(nmax*sizeof(double),
- "property/atom:vector");
+ memory->destroy(vector);
+ memory->create(vector,nmax,"property/atom:vector");
vector_atom = vector;
} else {
memory->destroy(array);
diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp
index 745a09af5e..4f5ef51a3c 100644
--- a/src/compute_property_local.cpp
+++ b/src/compute_property_local.cpp
@@ -186,7 +186,7 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) :
ComputePropertyLocal::~ComputePropertyLocal()
{
delete [] pack_choice;
- memory->sfree(vector);
+ memory->destroy(vector);
memory->destroy(array);
memory->destroy(indices);
}
@@ -530,9 +530,8 @@ void ComputePropertyLocal::reallocate(int n)
while (nmax < n) nmax += DELTA;
if (nvalues == 1) {
- memory->sfree(vector);
- vector = (double *) memory->smalloc(nmax*sizeof(double),
- "property/local:vector");
+ memory->destroy(vector);
+ memory->create(vector,nmax,"property/local:vector");
vector_local = vector;
} else {
memory->destroy(array);
diff --git a/src/compute_property_molecule.cpp b/src/compute_property_molecule.cpp
index de73b3b52f..7ccf0208a1 100644
--- a/src/compute_property_molecule.cpp
+++ b/src/compute_property_molecule.cpp
@@ -54,8 +54,7 @@ ComputePropertyMolecule(LAMMPS *lmp, int narg, char **arg) :
array = NULL;
if (nvalues == 1) {
- vector = (double *) memory->smalloc(nmolecules*sizeof(double),
- "property/molecule:vector");
+ memory->create(vector,nmolecules,"property/molecule:vector");
vector_flag = 1;
size_vector = nmolecules;
extvector = 0;
@@ -84,7 +83,7 @@ ComputePropertyMolecule(LAMMPS *lmp, int narg, char **arg) :
ComputePropertyMolecule::~ComputePropertyMolecule()
{
delete [] pack_choice;
- memory->sfree(vector);
+ memory->destroy(vector);
memory->destroy(array);
}
diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index 149517ae35..d226c0585d 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -294,7 +294,7 @@ ComputeReduce::~ComputeReduce()
delete [] indices;
delete [] owner;
- memory->sfree(varatom);
+ memory->destroy(varatom);
}
/* ---------------------------------------------------------------------- */
@@ -573,9 +573,8 @@ double ComputeReduce::compute_one(int m, int flag)
} else if (which[m] == VARIABLE) {
if (nlocal > maxatom) {
maxatom = atom->nmax;
- memory->sfree(varatom);
- varatom = (double *)
- memory->smalloc(maxatom*sizeof(double),"reduce:varatom");
+ memory->destroy(varatom);
+ memory->create(varatom,maxatom,"reduce:varatom");
}
input->variable->compute_atom(vidx,igroup,varatom,1,0);
diff --git a/src/compute_reduce_region.cpp b/src/compute_reduce_region.cpp
index 1b363fac5d..b2323fbee9 100644
--- a/src/compute_reduce_region.cpp
+++ b/src/compute_reduce_region.cpp
@@ -203,9 +203,8 @@ double ComputeReduceRegion::compute_one(int m, int flag)
} else if (which[m] == VARIABLE) {
if (nlocal > maxatom) {
maxatom = atom->nmax;
- memory->sfree(varatom);
- varatom = (double *)
- memory->smalloc(maxatom*sizeof(double),"reduce/region:varatom");
+ memory->destroy(varatom);
+ memory->create(varatom,maxatom,"reduce/region:varatom");
}
input->variable->compute_atom(n,igroup,varatom,1,0);
diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp
index f15089c833..399b897df8 100644
--- a/src/compute_temp_profile.cpp
+++ b/src/compute_temp_profile.cpp
@@ -114,7 +114,7 @@ ComputeTempProfile::~ComputeTempProfile()
{
memory->destroy(vbin);
memory->destroy(binave);
- memory->sfree(bin);
+ memory->destroy(bin);
memory->destroy(vbiasall);
delete [] vector;
}
@@ -408,8 +408,8 @@ void ComputeTempProfile::bin_assign()
if (atom->nlocal > maxatom) {
maxatom = atom->nmax;
- memory->sfree(bin);
- bin = (int *) memory->smalloc(maxatom*sizeof(int),"temp/profile:bin");
+ memory->destroy(bin);
+ memory->create(bin,maxatom,"temp/profile:bin");
}
// assign each atom to a bin, accounting for PBC
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index ecddab700e..e450828c6c 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -76,7 +76,7 @@ void DeleteAtoms::command(int narg, char **arg)
}
atom->nlocal = nlocal;
- memory->sfree(dlist);
+ memory->destroy(dlist);
// if non-molecular system and compress flag set,
// reset atom tags to be contiguous
@@ -130,7 +130,7 @@ void DeleteAtoms::delete_group(int narg, char **arg)
// allocate and initialize deletion list
int nlocal = atom->nlocal;
- dlist = (int *) memory->smalloc(nlocal*sizeof(int),"delete_atoms:dlist");
+ memory->create(dlist,nlocal,"delete_atoms:dlist");
for (int i = 0; i < nlocal; i++) dlist[i] = 0;
int *mask = atom->mask;
@@ -155,7 +155,7 @@ void DeleteAtoms::delete_region(int narg, char **arg)
// allocate and initialize deletion list
int nlocal = atom->nlocal;
- dlist = (int *) memory->smalloc(nlocal*sizeof(int),"delete_atoms:dlist");
+ memory->create(dlist,nlocal,"delete_atoms:dlist");
for (int i = 0; i < nlocal; i++) dlist[i] = 0;
double **x = atom->x;
@@ -234,7 +234,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
// must be after exchange potentially changes nlocal
int nlocal = atom->nlocal;
- dlist = (int *) memory->smalloc(nlocal*sizeof(int),"delete_atoms:dlist");
+ memory->create(dlist,nlocal,"delete_atoms:dlist");
for (int i = 0; i < nlocal; i++) dlist[i] = 0;
// double loop over owned atoms and their full neighbor list
@@ -333,7 +333,7 @@ void DeleteAtoms::delete_porosity(int narg, char **arg)
// allocate and initialize deletion list
int nlocal = atom->nlocal;
- dlist = (int *) memory->smalloc(nlocal*sizeof(int),"delete_atoms:dlist");
+ memory->create(dlist,nlocal,"delete_atoms:dlist");
for (int i = 0; i < nlocal; i++) dlist[i] = 0;
double **x = atom->x;
diff --git a/src/dihedral.cpp b/src/dihedral.cpp
index 0adfd295e0..1a3f6f5a45 100644
--- a/src/dihedral.cpp
+++ b/src/dihedral.cpp
@@ -43,7 +43,7 @@ Dihedral::Dihedral(LAMMPS *lmp) : Pointers(lmp)
Dihedral::~Dihedral()
{
- memory->sfree(eatom);
+ memory->destroy(eatom);
memory->destroy(vatom);
}
@@ -82,8 +82,8 @@ void Dihedral::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatom) {
maxeatom = atom->nmax;
- memory->sfree(eatom);
- eatom = (double *) memory->smalloc(maxeatom*sizeof(double),"bond:eatom");
+ memory->destroy(eatom);
+ memory->create(eatom,maxeatom,"bond:eatom");
}
if (vflag_atom && atom->nmax > maxvatom) {
maxvatom = atom->nmax;
diff --git a/src/dump.cpp b/src/dump.cpp
index ed97abf1f1..feb9182590 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -125,12 +125,12 @@ Dump::~Dump()
delete [] format_default;
delete [] format_user;
- memory->sfree(buf);
- memory->sfree(bufsort);
- memory->sfree(ids);
- memory->sfree(idsort);
- memory->sfree(index);
- memory->sfree(proclist);
+ memory->destroy(buf);
+ memory->destroy(bufsort);
+ memory->destroy(ids);
+ memory->destroy(idsort);
+ memory->destroy(index);
+ memory->destroy(proclist);
delete irregular;
// XTC style sets fp to NULL since it closes file in its destructor
@@ -153,11 +153,11 @@ void Dump::init()
init_style();
if (!sort_flag) {
- memory->sfree(bufsort);
- memory->sfree(ids);
- memory->sfree(idsort);
- memory->sfree(index);
- memory->sfree(proclist);
+ memory->destroy(bufsort);
+ memory->destroy(ids);
+ memory->destroy(idsort);
+ memory->destroy(index);
+ memory->destroy(proclist);
delete irregular;
maxids = maxsort = maxproc = 0;
@@ -281,14 +281,13 @@ void Dump::write()
if ((bigint) nmax * size_one > MAXSMALLINT)
error->all("Too much per-proc info for dump");
maxbuf = nmax;
- memory->sfree(buf);
- buf = (double *)
- memory->smalloc(maxbuf*size_one*sizeof(double),"dump:buf");
+ memory->destroy(buf);
+ memory->create(buf,maxbuf*size_one,"dump:buf");
}
if (sort_flag && sortcol == 0 && nmax > maxids) {
maxids = nmax;
- memory->sfree(ids);
- ids = (int *) memory->smalloc(maxids*sizeof(int),"dump:ids");
+ memory->destroy(ids);
+ memory->create(ids,maxids,"dump:ids");
}
if (sort_flag && sortcol == 0) pack(ids);
@@ -414,14 +413,13 @@ void Dump::sort()
if (nprocs == 1) {
if (nme > maxsort) {
maxsort = nme;
- memory->sfree(bufsort);
- bufsort = (double *)
- memory->smalloc(maxsort*size_one*sizeof(double),"dump:bufsort");
- memory->sfree(index);
- index = (int *) memory->smalloc(maxsort*sizeof(int),"dump:index");
+ memory->destroy(bufsort);
+ memory->create(bufsort,maxsort*size_one,"dump:bufsort");
+ memory->destroy(index);
+ memory->create(index,maxsort,"dump:index");
if (sortcol == 0) {
- memory->sfree(idsort);
- idsort = (int *) memory->smalloc(maxsort*sizeof(int),"dump:idsort");
+ memory->destroy(idsort);
+ memory->create(idsort,maxsort,"dump:idsort");
}
}
@@ -443,8 +441,8 @@ void Dump::sort()
if (nme > maxproc) {
maxproc = nme;
- memory->sfree(proclist);
- proclist = (int *) memory->smalloc(maxproc*sizeof(int),"dump:proclist");
+ memory->destroy(proclist);
+ memory->create(proclist,maxproc,"dump:proclist");
}
// proclist[i] = which proc Ith datum will be sent to
@@ -493,14 +491,13 @@ void Dump::sort()
if (nme > maxsort) {
maxsort = nme;
- memory->sfree(bufsort);
- bufsort = (double *)
- memory->smalloc(maxsort*size_one*sizeof(double),"dump:bufsort");
- memory->sfree(index);
- index = (int *) memory->smalloc(maxsort*sizeof(int),"dump:index");
+ memory->destroy(bufsort);
+ memory->create(bufsort,maxsort*size_one,"dump:bufsort");
+ memory->destroy(index);
+ memory->create(index,maxsort,"dump:index");
if (sortcol == 0) {
- memory->sfree(idsort);
- idsort = (int *) memory->smalloc(maxsort*sizeof(int),"dump:idsort");
+ memory->destroy(idsort);
+ memory->create(idsort,maxsort,"dump:idsort");
}
}
@@ -545,9 +542,8 @@ void Dump::sort()
if (nmax > maxbuf) {
maxbuf = nmax;
- memory->sfree(buf);
- buf = (double *)
- memory->smalloc(maxbuf*size_one*sizeof(double),"dump:buf");
+ memory->destroy(buf);
+ memory->create(buf,maxbuf*size_one,"dump:buf");
}
// copy data from bufsort to buf using index
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 665bdbcbfa..97eca1bd03 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -69,8 +69,8 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
// computes, fixes, variables which the dump accesses
- field2index = (int *) memory->smalloc(nfield*sizeof(int),"dump:field2index");
- argindex = (int *) memory->smalloc(nfield*sizeof(int),"dump:argindex");
+ memory->create(field2index,nfield,"dump:field2index");
+ memory->create(argindex,nfield,"dump:argindex");
ncompute = 0;
id_compute = NULL;
@@ -126,13 +126,13 @@ DumpCustom::~DumpCustom()
{
delete [] pack_choice;
delete [] vtype;
- memory->sfree(field2index);
- memory->sfree(argindex);
+ memory->destroy(field2index);
+ memory->destroy(argindex);
delete [] idregion;
- memory->sfree(thresh_array);
- memory->sfree(thresh_op);
- memory->sfree(thresh_value);
+ memory->destroy(thresh_array);
+ memory->destroy(thresh_op);
+ memory->destroy(thresh_value);
for (int i = 0; i < ncompute; i++) delete [] id_compute[i];
memory->sfree(id_compute);
@@ -145,11 +145,11 @@ DumpCustom::~DumpCustom()
for (int i = 0; i < nvariable; i++) delete [] id_variable[i];
memory->sfree(id_variable);
delete [] variable;
- for (int i = 0; i < nvariable; i++) memory->sfree(vbuf[i]);
+ for (int i = 0; i < nvariable; i++) memory->destroy(vbuf[i]);
delete [] vbuf;
- memory->sfree(choose);
- memory->sfree(dchoose);
+ memory->destroy(choose);
+ memory->destroy(dchoose);
for (int i = 0; i < size_one; i++) delete [] vformat[i];
delete [] vformat;
@@ -327,16 +327,14 @@ int DumpCustom::count()
if (nlocal > maxlocal) {
maxlocal = atom->nmax;
- memory->sfree(choose);
- memory->sfree(dchoose);
- choose = (int *) memory->smalloc(maxlocal*sizeof(int),"dump:choose");
- dchoose = (double *)
- memory->smalloc(maxlocal*sizeof(double),"dump:dchoose");
+ memory->destroy(choose);
+ memory->destroy(dchoose);
+ memory->create(choose,maxlocal,"dump:choose");
+ memory->create(dchoose,maxlocal,"dump:dchoose");
for (i = 0; i < nvariable; i++) {
- memory->sfree(vbuf[i]);
- vbuf[i] = (double *)
- memory->smalloc(maxlocal*sizeof(double),"dump:vbuf");
+ memory->destroy(vbuf[i]);
+ memory->create(vbuf[i],maxlocal,"dump:vbuf");
}
}
@@ -1215,9 +1213,9 @@ int DumpCustom::modify_param(int narg, char **arg)
if (narg < 2) error->all("Illegal dump_modify command");
if (strcmp(arg[1],"none") == 0) {
if (nthresh) {
- memory->sfree(thresh_array);
- memory->sfree(thresh_op);
- memory->sfree(thresh_value);
+ memory->destroy(thresh_array);
+ memory->destroy(thresh_op);
+ memory->destroy(thresh_value);
thresh_array = NULL;
thresh_op = NULL;
thresh_value = NULL;
@@ -1230,15 +1228,9 @@ int DumpCustom::modify_param(int narg, char **arg)
// grow threshhold arrays
- thresh_array = (int *)
- memory->srealloc(thresh_array,(nthresh+1)*sizeof(int),
- "dump:thresh_array");
- thresh_op = (int *)
- memory->srealloc(thresh_op,(nthresh+1)*sizeof(int),
- "dump:thresh_op");
- thresh_value = (double *)
- memory->srealloc(thresh_value,(nthresh+1)*sizeof(double),
- "dump:thresh_value");
+ memory->grow(thresh_array,nthresh+1,"dump:thresh_array");
+ memory->grow(thresh_op,(nthresh+1),"dump:thresh_op");
+ memory->grow(thresh_value,(nthresh+1),"dump:thresh_value");
// set attribute type of threshhold
// customize by adding to if statement
@@ -1320,12 +1312,8 @@ int DumpCustom::modify_param(int narg, char **arg)
else if (strncmp(arg[1],"c_",2) == 0) {
thresh_array[nthresh] = COMPUTE;
- field2index = (int *) memory->srealloc(field2index,
- (nfield+nthresh+1)*sizeof(int),
- "dump:field2index");
- argindex = (int *) memory->srealloc(argindex,
- (nfield+nthresh+1)*sizeof(int),
- "dump:argindex");
+ memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
+ memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
int n = strlen(arg[1]);
char *suffix = new char[n];
strcpy(suffix,&arg[1][2]);
@@ -1362,12 +1350,8 @@ int DumpCustom::modify_param(int narg, char **arg)
} else if (strncmp(arg[1],"f_",2) == 0) {
thresh_array[nthresh] = FIX;
- field2index = (int *) memory->srealloc(field2index,
- (nfield+nthresh+1)*sizeof(int),
- "dump:field2index");
- argindex = (int *) memory->srealloc(argindex,
- (nfield+nthresh+1)*sizeof(int),
- "dump:argindex");
+ memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
+ memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
int n = strlen(arg[1]);
char *suffix = new char[n];
strcpy(suffix,&arg[1][2]);
@@ -1403,12 +1387,8 @@ int DumpCustom::modify_param(int narg, char **arg)
} else if (strncmp(arg[1],"v_",2) == 0) {
thresh_array[nthresh] = VARIABLE;
- field2index = (int *) memory->srealloc(field2index,
- (nfield+nthresh+1)*sizeof(int),
- "dump:field2index");
- argindex = (int *) memory->srealloc(argindex,
- (nfield+nthresh+1)*sizeof(int),
- "dump:argindex");
+ memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
+ memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
int n = strlen(arg[1]);
char *suffix = new char[n];
strcpy(suffix,&arg[1][2]);
diff --git a/src/dump_dcd.cpp b/src/dump_dcd.cpp
index 9fc73a45bd..d00c1cc5bb 100644
--- a/src/dump_dcd.cpp
+++ b/src/dump_dcd.cpp
@@ -72,7 +72,7 @@ DumpDCD::DumpDCD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
if (n > MAXSMALLINT/sizeof(float)) error->all("Too many atoms for dump dcd");
natoms = static_cast<int> (n);
- coords = (float *) memory->smalloc(3*natoms*sizeof(float),"dump:coords");
+ memory->create(coords,3*natoms,"dump:coords");
xf = &coords[0*natoms];
yf = &coords[1*natoms];
zf = &coords[2*natoms];
@@ -87,7 +87,7 @@ DumpDCD::DumpDCD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
DumpDCD::~DumpDCD()
{
- memory->sfree(coords);
+ memory->destroy(coords);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/finish.cpp b/src/finish.cpp
index b7efb30dc4..25e4653479 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -646,10 +646,10 @@ void Finish::stats(int n, double *data,
histo[m]++;
}
- histotmp = (int *) memory->smalloc(nhisto*sizeof(int),"finish:histotmp");
+ memory->create(histotmp,nhisto,"finish:histotmp");
MPI_Allreduce(histo,histotmp,nhisto,MPI_INT,MPI_SUM,world);
for (i = 0; i < nhisto; i++) histo[i] = histotmp[i];
- memory->sfree(histotmp);
+ memory->destroy(histotmp);
*pave = ave;
*pmax = max;
diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp
index 4fedfc6a74..0ea30bc1da 100644
--- a/src/fix_ave_correlate.cpp
+++ b/src/fix_ave_correlate.cpp
@@ -264,10 +264,8 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
// also set save versions to zero in case accessed via compute_array()
memory->create(values,nrepeat,nvalues,"ave/correlate:values");
- count = (int *) memory->smalloc(nrepeat*sizeof(int),
- "ave/correlate:count");
- save_count = (int *) memory->smalloc(nrepeat*sizeof(int),
- "ave/correlate:save_count");
+ memory->create(count,nrepeat,"ave/correlate:count");
+ memory->create(save_count,nrepeat,"ave/correlate:save_count");
memory->create(corr,nrepeat,npair,"ave/correlate:corr");
memory->create(save_corr,nrepeat,npair,"ave/correlate:save_corr");
@@ -308,8 +306,8 @@ FixAveCorrelate::~FixAveCorrelate()
delete [] ids;
memory->destroy(values);
- memory->sfree(count);
- memory->sfree(save_count);
+ memory->destroy(count);
+ memory->destroy(save_count);
memory->destroy(corr);
memory->destroy(save_corr);
diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index ce9eac4848..6692681f19 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -488,9 +488,9 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
FixAveHisto::~FixAveHisto()
{
- memory->sfree(which);
- memory->sfree(argindex);
- memory->sfree(value2index);
+ memory->destroy(which);
+ memory->destroy(argindex);
+ memory->destroy(value2index);
for (int i = 0; i < nvalues; i++) delete [] ids[i];
memory->sfree(ids);
@@ -502,7 +502,7 @@ FixAveHisto::~FixAveHisto()
delete [] coord;
memory->destroy(stats_list);
memory->destroy(bin_list);
- memory->sfree(vector);
+ memory->destroy(vector);
}
/* ---------------------------------------------------------------------- */
@@ -692,10 +692,9 @@ void FixAveHisto::end_of_step()
} else if (which[i] == VARIABLE && kind == PERATOM) {
if (atom->nlocal > maxatom) {
- memory->sfree(vector);
+ memory->destroy(vector);
maxatom = atom->nmax;
- vector = (double *) memory->smalloc(maxatom*sizeof(double),
- "ave/histo:vector");
+ memory->create(vector,maxatom,"ave/histo:vector");
}
input->variable->compute_atom(m,igroup,vector,1,0);
bin_atoms(vector,1);
@@ -973,11 +972,9 @@ void FixAveHisto::options(int narg, char **arg)
void FixAveHisto::allocate_values(int n)
{
- which = (int *) memory->srealloc(which,n*sizeof(int),"ave/time:which");
- argindex = (int *) memory->srealloc(argindex,n*sizeof(int),
- "ave/time:argindex");
- value2index = (int *) memory->srealloc(value2index,n*sizeof(int),
- "ave/time:value2index");
+ memory->grow(which,n,"ave/time:which");
+ memory->grow(argindex,n,"ave/time:argindex");
+ memory->grow(value2index,n,"ave/time:value2index");
ids = (char **) memory->srealloc(ids,n*sizeof(char *),"ave/time:ids");
}
diff --git a/src/fix_ave_spatial.cpp b/src/fix_ave_spatial.cpp
index 52f6686815..18ee268fde 100644
--- a/src/fix_ave_spatial.cpp
+++ b/src/fix_ave_spatial.cpp
@@ -394,13 +394,13 @@ FixAveSpatial::~FixAveSpatial()
if (fp && me == 0) fclose(fp);
- memory->sfree(varatom);
- memory->sfree(bin);
+ memory->destroy(varatom);
+ memory->destroy(bin);
- memory->sfree(count_one);
- memory->sfree(count_many);
- memory->sfree(count_sum);
- memory->sfree(count_total);
+ memory->destroy(count_one);
+ memory->destroy(count_many);
+ memory->destroy(count_sum);
+ memory->destroy(count_total);
memory->destroy(coord);
memory->destroy(count_list);
memory->destroy(values_one);
@@ -524,9 +524,8 @@ void FixAveSpatial::end_of_step()
if (nlocal > maxatom) {
maxatom = atom->nmax;
- memory->sfree(bin);
- bin = (int *)
- memory->smalloc(maxatom*sizeof(int),"ave/spatial:bin");
+ memory->destroy(bin);
+ memory->create(bin,maxatom,"ave/spatial:bin");
}
if (ndim == 1) atom2bin1d();
@@ -651,9 +650,8 @@ void FixAveSpatial::end_of_step()
} else if (which[m] == VARIABLE) {
if (nlocal > maxvar) {
maxvar = atom->nmax;
- memory->sfree(varatom);
- varatom = (double *)
- memory->smalloc(maxvar*sizeof(double),"ave/spatial:varatom");
+ memory->destroy(varatom);
+ memory->create(varatom,maxvar,"ave/spatial:varatom");
}
input->variable->compute_atom(n,igroup,varatom,1,0);
@@ -882,18 +880,10 @@ void FixAveSpatial::setup_bins()
if (nbins > maxbin) {
maxbin = nbins;
- count_one = (double *)
- memory->srealloc(count_one,nbins*sizeof(double),
- "ave/spatial:count_one");
- count_many = (double *)
- memory->srealloc(count_many,nbins*sizeof(double),
- "ave/spatial:count_many");
- count_sum = (double *)
- memory->srealloc(count_sum,nbins*sizeof(double),
- "ave/spatial:count_sum");
- count_total = (double *)
- memory->srealloc(count_total,nbins*sizeof(double),
- "ave/spatial:count_total");
+ memory->grow(count_one,nbins,"ave/spatial:count_one");
+ memory->grow(count_many,nbins,"ave/spatial:count_many");
+ memory->grow(count_sum,nbins,"ave/spatial:count_sum");
+ memory->grow(count_total,nbins,"ave/spatial:count_total");
memory->grow(coord,nbins,ndim,"ave/spatial:coord");
memory->grow(values_one,nbins,nvalues,"ave/spatial:values_one");
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index aaeb4b543c..5addde6258 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -425,10 +425,10 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
FixAveTime::~FixAveTime()
{
- memory->sfree(which);
- memory->sfree(argindex);
- memory->sfree(value2index);
- memory->sfree(offcol);
+ memory->destroy(which);
+ memory->destroy(argindex);
+ memory->destroy(value2index);
+ memory->destroy(offcol);
for (int i = 0; i < nvalues; i++) delete [] ids[i];
memory->sfree(ids);
@@ -868,8 +868,7 @@ void FixAveTime::options(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"off") == 0) {
if (iarg+2 > narg) error->all("Illegal fix ave/time command");
- offlist = (int *)
- memory->srealloc(offlist,(noff+1)*sizeof(int),"ave/time:offlist");
+ memory->grow(offlist,noff+1,"ave/time:offlist");
offlist[noff++] = atoi(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"title1") == 0) {
@@ -903,12 +902,10 @@ void FixAveTime::options(int narg, char **arg)
void FixAveTime::allocate_values(int n)
{
- which = (int *) memory->srealloc(which,n*sizeof(int),"ave/time:which");
- argindex = (int *) memory->srealloc(argindex,n*sizeof(int),
- "ave/time:argindex");
- value2index = (int *) memory->srealloc(value2index,n*sizeof(int),
- "ave/time:value2index");
- offcol = (int *) memory->srealloc(offcol,n*sizeof(int),"ave/time:offcol");
+ memory->grow(which,n,"ave/time:which");
+ memory->grow(argindex,n,"ave/time:argindex");
+ memory->grow(value2index,n,"ave/time:value2index");
+ memory->grow(offcol,n,"ave/time:offcol");
ids = (char **) memory->srealloc(ids,n*sizeof(char *),"ave/time:ids");
}
diff --git a/src/fix_evaporate.cpp b/src/fix_evaporate.cpp
index ef25dbb25d..d4a963ecf0 100644
--- a/src/fix_evaporate.cpp
+++ b/src/fix_evaporate.cpp
@@ -91,8 +91,8 @@ FixEvaporate::~FixEvaporate()
{
delete [] idregion;
delete random;
- memory->sfree(list);
- memory->sfree(mark);
+ memory->destroy(list);
+ memory->destroy(mark);
}
/* ---------------------------------------------------------------------- */
@@ -169,11 +169,11 @@ void FixEvaporate::pre_exchange()
// grow list and mark arrays if necessary
if (atom->nlocal > nmax) {
- memory->sfree(list);
- memory->sfree(mark);
+ memory->destroy(list);
+ memory->destroy(mark);
nmax = atom->nmax;
- list = (int *) memory->smalloc(nmax*sizeof(int),"evaporate:list");
- mark = (int *) memory->smalloc(nmax*sizeof(int),"evaporate:mark");
+ memory->create(list,nmax,"evaporate:list");
+ memory->create(mark,nmax,"evaporate:mark");
}
// ncount = # of deletable atoms in region that I own
diff --git a/src/fix_minimize.cpp b/src/fix_minimize.cpp
index 0719b9857f..734eb919fb 100644
--- a/src/fix_minimize.cpp
+++ b/src/fix_minimize.cpp
@@ -45,8 +45,8 @@ FixMinimize::~FixMinimize()
// delete locally stored data
- memory->sfree(peratom);
- for (int m = 0; m < nvector; m++) memory->sfree(vectors[m]);
+ memory->destroy(peratom);
+ for (int m = 0; m < nvector; m++) memory->destroy(vectors[m]);
memory->sfree(vectors);
}
@@ -63,14 +63,12 @@ int FixMinimize::setmask()
void FixMinimize::add_vector(int n)
{
- peratom = (int *)
- memory->srealloc(peratom,(nvector+1)*sizeof(int),"minimize:peratom");
+ memory->grow(peratom,nvector+1,"minimize:peratom");
peratom[nvector] = n;
vectors = (double **)
memory->srealloc(vectors,(nvector+1)*sizeof(double *),"minimize:vectors");
- vectors[nvector] = (double *)
- memory->smalloc(atom->nmax*n*sizeof(double),"minimize:vector");
+ memory->create(vectors[nvector],atom->nmax*n,"minimize:vector");
int ntotal = n*atom->nlocal;
for (int i = 0; i < ntotal; i++) vectors[nvector][i] = 0.0;
@@ -181,9 +179,7 @@ double FixMinimize::memory_usage()
void FixMinimize::grow_arrays(int nmax)
{
for (int m = 0; m < nvector; m++)
- vectors[m] = (double *)
- memory->srealloc(vectors[m],peratom[m]*nmax*sizeof(double),
- "minimize:vector");
+ memory->grow(vectors[m],peratom[m]*nmax,"minimize:vector");
}
/* ----------------------------------------------------------------------
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index f8ee347be2..9f5d84b4c8 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -1008,7 +1008,8 @@ void FixNH::write_restart(FILE *fp)
if (deviatoric_flag) nsize += 6;
}
- double* list = (double *) memory->smalloc(nsize*sizeof(double),"nh:list");
+ double *list;
+ memory->create(list,nsize,"nh:list");
int n = 0;
@@ -1062,7 +1063,7 @@ void FixNH::write_restart(FILE *fp)
fwrite(list,sizeof(double),nsize,fp);
}
- memory->sfree(list);
+ memory->destroy(list);
}
/* ----------------------------------------------------------------------
diff --git a/src/fix_orient_fcc.cpp b/src/fix_orient_fcc.cpp
index a64acd73a5..dfef553b0f 100644
--- a/src/fix_orient_fcc.cpp
+++ b/src/fix_orient_fcc.cpp
@@ -255,7 +255,7 @@ void FixOrientFCC::post_force(int vflag)
if (nall > nmax) {
nmax = nall;
- memory->sfree(nbr);
+ memory->destroy(nbr);
memory->destroy(order);
nbr = (Nbr *) memory->smalloc(nmax*sizeof(Nbr),"orient/fcc:nbr");
memory->create(order,nmax,2,"orient/fcc:order");
diff --git a/src/fix_read_restart.cpp b/src/fix_read_restart.cpp
index f0a154578b..b3d850ac4f 100644
--- a/src/fix_read_restart.cpp
+++ b/src/fix_read_restart.cpp
@@ -58,7 +58,7 @@ FixReadRestart::~FixReadRestart()
// delete locally stored arrays
- memory->sfree(count);
+ memory->destroy(count);
memory->destroy(extra);
}
@@ -87,8 +87,7 @@ double FixReadRestart::memory_usage()
void FixReadRestart::grow_arrays(int nmax)
{
- count =
- (int *) memory->srealloc(count,nmax*sizeof(int),"read_restart:count");
+ memory->grow(count,nmax,"read_restart:count");
memory->grow(extra,nmax,nextra,"read_restart:extra");
}
diff --git a/src/fix_rigid.cpp b/src/fix_rigid.cpp
index 3003ae7774..4cfc52d271 100644
--- a/src/fix_rigid.cpp
+++ b/src/fix_rigid.cpp
@@ -178,9 +178,8 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
// create all nbody-length arrays
- nrigid = (int *) memory->smalloc(nbody*sizeof(int),"rigid:nrigid");
- masstotal = (double *)
- memory->smalloc(nbody*sizeof(double),"rigid:masstotal");
+ memory->create(nrigid,nbody,"rigid:nrigid");
+ memory->create(masstotal,nbody,"rigid:masstotal");
memory->create(xcm,nbody,3,"rigid:xcm");
memory->create(vcm,nbody,3,"rigid:vcm");
memory->create(fcm,nbody,3,"rigid:fcm");
@@ -192,7 +191,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
memory->create(omega,nbody,3,"rigid:omega");
memory->create(torque,nbody,3,"rigid:torque");
memory->create(quat,nbody,4,"rigid:quat");
- imagebody = (int *) memory->smalloc(nbody*sizeof(int),"rigid:imagebody");
+ memory->create(imagebody,nbody,"rigid:imagebody");
memory->create(fflag,nbody,3,"rigid:fflag");
memory->create(tflag,nbody,3,"rigid:tflag");
@@ -383,16 +382,16 @@ FixRigid::~FixRigid()
// delete locally stored arrays
- memory->sfree(body);
+ memory->destroy(body);
memory->destroy(displace);
- memory->sfree(eflags);
+ memory->destroy(eflags);
memory->destroy(dorient);
memory->destroy(qorient);
// delete nbody-length arrays
- memory->sfree(nrigid);
- memory->sfree(masstotal);
+ memory->destroy(nrigid);
+ memory->destroy(masstotal);
memory->destroy(xcm);
memory->destroy(vcm);
memory->destroy(fcm);
@@ -404,7 +403,7 @@ FixRigid::~FixRigid()
memory->destroy(omega);
memory->destroy(torque);
memory->destroy(quat);
- memory->sfree(imagebody);
+ memory->destroy(imagebody);
memory->destroy(fflag);
memory->destroy(tflag);
@@ -2156,11 +2155,10 @@ double FixRigid::memory_usage()
void FixRigid::grow_arrays(int nmax)
{
- body = (int *) memory->srealloc(body,nmax*sizeof(int),"rigid:body");
+ memory->grow(body,nmax,"rigid:body");
memory->grow(displace,nmax,3,"rigid:displace");
if (extended) {
- eflags = (int *)
- memory->srealloc(eflags,nmax*sizeof(int),"rigid:eflags");
+ memory->grow(eflags,nmax,"rigid:eflags");
if (dorientflag) memory->grow(dorient,nmax,3,"rigid:dorient");
if (qorientflag) memory->grow(qorient,nmax,4,"rigid:qorient");
}
diff --git a/src/fix_shake.cpp b/src/fix_shake.cpp
index 5925231173..a32448d2c7 100644
--- a/src/fix_shake.cpp
+++ b/src/fix_shake.cpp
@@ -218,7 +218,7 @@ FixShake::~FixShake()
// delete locally stored arrays
- memory->sfree(shake_flag);
+ memory->destroy(shake_flag);
memory->destroy(shake_atom);
memory->destroy(shake_type);
memory->destroy(xshake);
@@ -251,7 +251,7 @@ FixShake::~FixShake()
delete [] a_min_all;
}
- memory->sfree(list);
+ memory->destroy(list);
}
/* ---------------------------------------------------------------------- */
@@ -440,8 +440,8 @@ void FixShake::pre_neighbor()
if (nlocal > maxlist) {
maxlist = nlocal;
- memory->sfree(list);
- list = (int *) memory->smalloc(maxlist*sizeof(int),"shake:list");
+ memory->destroy(list);
+ memory->create(list,maxlist,"shake:list");
}
// build list of SHAKE clusters I compute
@@ -655,10 +655,10 @@ void FixShake::find_clusters()
int max = 0;
for (i = 0; i < nlocal; i++) max = MAX(max,nspecial[i][0]);
- int *npartner = (int *)
- memory->smalloc(nlocal*sizeof(double),"shake:npartner");
- int *nshake = (int *)
- memory->smalloc(nlocal*sizeof(double),"shake:nshake");
+ int *npartner,*nshake;
+ memory->create(npartner,nlocal,"shake:npartner");
+ memory->create(nshake,nlocal,"shake:nshake");
+
int **partner_tag,**partner_mask,**partner_type,**partner_massflag;
int ** partner_bondtype,**partner_shake,**partner_nshake;
memory->create(partner_tag,nlocal,max,"shake:partner_tag");
@@ -1114,8 +1114,8 @@ void FixShake::find_clusters()
// free local memory
// -----------------------------------------------------
- memory->sfree(npartner);
- memory->sfree(nshake);
+ memory->destroy(npartner);
+ memory->destroy(nshake);
memory->destroy(partner_tag);
memory->destroy(partner_mask);
memory->destroy(partner_type);
@@ -2237,8 +2237,7 @@ double FixShake::memory_usage()
void FixShake::grow_arrays(int nmax)
{
- shake_flag = (int *)
- memory->srealloc(shake_flag,nmax*sizeof(int),"shake:shake_flag");
+ memory->grow(shake_flag,nmax,"shake:shake_flag");
memory->grow(shake_atom,nmax,4,"shake:shake_atom");
memory->grow(shake_type,nmax,3,"shake:shake_type");
memory->destroy(xshake);
diff --git a/src/fix_shear_history.cpp b/src/fix_shear_history.cpp
index 9c8285e84e..5763516bbf 100644
--- a/src/fix_shear_history.cpp
+++ b/src/fix_shear_history.cpp
@@ -63,7 +63,7 @@ FixShearHistory::~FixShearHistory()
// delete locally stored arrays
- memory->sfree(npartner);
+ memory->destroy(npartner);
memory->destroy(partner);
memory->destroy(shearpartner);
}
@@ -176,8 +176,7 @@ double FixShearHistory::memory_usage()
void FixShearHistory::grow_arrays(int nmax)
{
- npartner = (int *) memory->srealloc(npartner,nmax*sizeof(int),
- "shear_history:npartner");
+ memory->grow(npartner,nmax,"shear_history:npartner");
memory->grow(partner,nmax,MAXTOUCH,"shear_history:partner");
memory->grow(shearpartner,nmax,MAXTOUCH,3,"shear_history:shearpartner");
}
diff --git a/src/fix_ttm.cpp b/src/fix_ttm.cpp
index 9dfebc91a6..4347239f1b 100644
--- a/src/fix_ttm.cpp
+++ b/src/fix_ttm.cpp
@@ -594,8 +594,8 @@ double FixTTM::compute_vector(int n)
void FixTTM::write_restart(FILE *fp)
{
- double *rlist = (double *)
- memory->smalloc((1+nxnodes*nynodes*nznodes)*sizeof(double),"TTM:rlist");
+ double *rlist;
+ memory->create(rlist,nxnodes*nynodes*nznodes+1,"TTM:rlist");
int n = 0;
rlist[n++] = seed;
@@ -611,7 +611,7 @@ void FixTTM::write_restart(FILE *fp)
fwrite(rlist,sizeof(double),n,fp);
}
- memory->sfree(rlist);
+ memory->destroy(rlist);
}
/* ----------------------------------------------------------------------
diff --git a/src/improper.cpp b/src/improper.cpp
index c68d088294..7b82590d0a 100644
--- a/src/improper.cpp
+++ b/src/improper.cpp
@@ -38,7 +38,7 @@ Improper::Improper(LAMMPS *lmp) : Pointers(lmp)
Improper::~Improper()
{
- memory->sfree(eatom);
+ memory->destroy(eatom);
memory->destroy(vatom);
}
@@ -76,8 +76,8 @@ void Improper::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatom) {
maxeatom = atom->nmax;
- memory->sfree(eatom);
- eatom = (double *) memory->smalloc(maxeatom*sizeof(double),"bond:eatom");
+ memory->destroy(eatom);
+ memory->create(eatom,maxeatom,"bond:eatom");
}
if (vflag_atom && atom->nmax > maxvatom) {
maxvatom = atom->nmax;
diff --git a/src/input.cpp b/src/input.cpp
index a34ded5f69..c0bbb6ca66 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -112,8 +112,8 @@ Input::~Input()
delete [] copy;
delete [] work;
if (labelstr) delete [] labelstr;
- if (arg) memory->sfree(arg);
- if (infiles) memory->sfree(infiles);
+ memory->sfree(arg);
+ memory->sfree(infiles);
}
/* ----------------------------------------------------------------------
diff --git a/src/irregular.cpp b/src/irregular.cpp
index 86258026ea..463ee5fc0e 100644
--- a/src/irregular.cpp
+++ b/src/irregular.cpp
@@ -50,11 +50,9 @@ Irregular::Irregular(LAMMPS *lmp) : Pointers(lmp)
// these can persist for multiple irregular operations
maxsend = BUFMIN;
- buf_send = (double *)
- memory->smalloc((maxsend+BUFEXTRA)*sizeof(double),"comm:buf_send");
+ memory->create(buf_send,maxsend+BUFEXTRA,"comm:buf_send");
maxrecv = BUFMIN;
- buf_recv = (double *)
- memory->smalloc(maxrecv*sizeof(double),"comm:buf_recv");
+ memory->create(buf_recv,maxrecv,"comm:buf_recv");
}
/* ---------------------------------------------------------------------- */
@@ -64,8 +62,8 @@ Irregular::~Irregular()
if (aplan) destroy_atom();
if (dplan) destroy_data();
- memory->sfree(buf_send);
- memory->sfree(buf_recv);
+ memory->destroy(buf_send);
+ memory->destroy(buf_recv);
}
/* ----------------------------------------------------------------------
@@ -168,8 +166,7 @@ int Irregular::create_atom(int n, int *sizes, int *proclist)
// allocate plan and work vectors
if (aplan) destroy_atom();
- aplan = (struct PlanAtom *)
- memory->smalloc(sizeof(PlanAtom),"irregular:aplan");
+ aplan = (PlanAtom *) memory->smalloc(sizeof(PlanAtom),"irregular:aplan");
int *list = new int[nprocs];
int *count = new int[nprocs];
@@ -325,8 +322,8 @@ void Irregular::exchange_atom(double *sendbuf, int *sizes, double *recvbuf)
// allocate buf for largest send
- double *buf = (double *) memory->smalloc(aplan->sendmax*sizeof(double),
- "irregular:buf");
+ double *buf;
+ memory->create(buf,aplan->sendmax,"irregular:buf");
// send each message
// pack buf with list of atoms
@@ -351,7 +348,7 @@ void Irregular::exchange_atom(double *sendbuf, int *sizes, double *recvbuf)
// free temporary send buffer
- memory->sfree(buf);
+ memory->destroy(buf);
// wait on all incoming messages
@@ -390,8 +387,7 @@ int Irregular::create_data(int n, int *proclist)
// allocate plan and work vectors
- dplan = (struct PlanData *)
- memory->smalloc(sizeof(PlanData),"irregular:dplan");
+ dplan = (PlanData *) memory->smalloc(sizeof(PlanData),"irregular:dplan");
int *list = new int[nprocs];
int *count = new int[nprocs];
@@ -548,7 +544,8 @@ void Irregular::exchange_data(char *sendbuf, int nbytes, char *recvbuf)
// allocate buf for largest send
- char *buf = (char *) memory->smalloc(dplan->sendmax*nbytes,"irregular:buf");
+ char *buf;
+ memory->create(buf,dplan->sendmax*nbytes,"irregular:buf");
// send each message
// pack buf with list of datums
@@ -570,7 +567,7 @@ void Irregular::exchange_data(char *sendbuf, int nbytes, char *recvbuf)
// free temporary send buffer
- memory->sfree(buf);
+ memory->destroy(buf);
// copy datums to self, put at beginning of recvbuf
@@ -648,13 +645,10 @@ void Irregular::grow_send(int n, int flag)
{
maxsend = static_cast<int> (BUFFACTOR * n);
if (flag)
- buf_send = (double *)
- memory->srealloc(buf_send,(maxsend+BUFEXTRA)*sizeof(double),
- "comm:buf_send");
+ memory->grow(buf_send,maxsend+BUFEXTRA,"comm:buf_send");
else {
- memory->sfree(buf_send);
- buf_send = (double *) memory->smalloc((maxsend+BUFEXTRA)*sizeof(double),
- "comm:buf_send");
+ memory->destroy(buf_send);
+ memory->create(buf_send,maxsend+BUFEXTRA,"comm:buf_send");
}
}
@@ -665,9 +659,8 @@ void Irregular::grow_send(int n, int flag)
void Irregular::grow_recv(int n)
{
maxrecv = static_cast<int> (BUFFACTOR * n);
- memory->sfree(buf_recv);
- buf_recv = (double *) memory->smalloc(maxrecv*sizeof(double),
- "comm:buf_recv");
+ memory->destroy(buf_recv);
+ memory->create(buf_recv,maxrecv,"comm:buf_recv");
}
/* ----------------------------------------------------------------------
diff --git a/src/memory.cpp b/src/memory.cpp
index e6d64df0cd..3aa5756a60 100644
--- a/src/memory.cpp
+++ b/src/memory.cpp
@@ -50,7 +50,7 @@ void *Memory::smalloc(bigint nbytes, const char *name)
void *Memory::srealloc(void *ptr, bigint nbytes, const char *name)
{
if (nbytes == 0) {
- sfree(ptr);
+ destroy(ptr);
return NULL;
}
diff --git a/src/min.cpp b/src/min.cpp
index b7c51cb48a..476af3991c 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -84,9 +84,9 @@ Min::~Min()
memory->sfree(xextra_atom);
memory->sfree(fextra_atom);
- memory->sfree(extra_peratom);
- memory->sfree(extra_nlen);
- memory->sfree(extra_max);
+ memory->destroy(extra_peratom);
+ memory->destroy(extra_nlen);
+ memory->destroy(extra_max);
memory->sfree(requestor);
}
@@ -116,9 +116,9 @@ void Min::init()
nextra_atom = 0;
memory->sfree(xextra_atom);
memory->sfree(fextra_atom);
- memory->sfree(extra_peratom);
- memory->sfree(extra_nlen);
- memory->sfree(extra_max);
+ memory->destroy(extra_peratom);
+ memory->destroy(extra_nlen);
+ memory->destroy(extra_max);
memory->sfree(requestor);
xextra_atom = fextra_atom = NULL;
extra_peratom = extra_nlen = NULL;
@@ -554,12 +554,9 @@ int Min::request(Pair *pair, int peratom, double maxvalue)
"min:xextra_atom");
fextra_atom = (double **) memory->srealloc(fextra_atom,n*sizeof(double *),
"min:fextra_atom");
- extra_peratom = (int *) memory->srealloc(extra_peratom,n*sizeof(int),
- "min:extra_peratom");
- extra_nlen = (int *) memory->srealloc(extra_nlen,n*sizeof(int),
- "min:extra_nlen");
- extra_max = (double *) memory->srealloc(extra_max,n*sizeof(double),
- "min:extra_max");
+ memory->grow(extra_peratom,n,"min:extra_peratom");
+ memory->grow(extra_nlen,n,"min:extra_nlen");
+ memory->grow(extra_max,n,"min:extra_max");
requestor = (Pair **) memory->srealloc(requestor,n*sizeof(Pair *),
"min:requestor");
diff --git a/src/modify.cpp b/src/modify.cpp
index d4e9cb3999..aa88dd3a07 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -107,7 +107,7 @@ Modify::~Modify()
while (nfix) delete_fix(fix[0]->id);
memory->sfree(fix);
- memory->sfree(fmask);
+ memory->destroy(fmask);
// delete all computes
@@ -622,8 +622,7 @@ void Modify::add_fix(int narg, char **arg)
if (nfix == maxfix) {
maxfix += DELTA;
fix = (Fix **) memory->srealloc(fix,maxfix*sizeof(Fix *),"modify:fix");
- fmask = (int *)
- memory->srealloc(fmask,maxfix*sizeof(int),"modify:fmask");
+ memory->grow(fmask,maxfix,"modify:fmask");
}
}
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index 909c286b0b..19ee920413 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -121,15 +121,15 @@ void NeighList::grow(int nmax)
memory->destroy(ilist);
memory->destroy(numneigh);
- memory->sfree(firstneigh);
+ memory->destroy(firstneigh);
memory->create(ilist,maxatoms,"neighlist:ilist");
memory->create(numneigh,maxatoms,"neighlist:numneigh");
- firstneigh = (int **)
- memory->smalloc(maxatoms*sizeof(int *),"neighlist:firstneigh");
+ firstneigh = (int **) memory->smalloc(maxatoms*sizeof(int *),
+ "neighlist:firstneigh");
if (dnum)
- firstdouble = (double **)
- memory->smalloc(maxatoms*sizeof(double *),"neighlist:firstdouble");
+ firstdouble = (double **) memory->smalloc(maxatoms*sizeof(double *),
+ "neighlist:firstdouble");
}
/* ----------------------------------------------------------------------
diff --git a/src/output.cpp b/src/output.cpp
index 0d5a280ac3..87e85286be 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -101,12 +101,12 @@ Output::~Output()
if (thermo) delete thermo;
delete [] var_thermo;
- memory->sfree(every_dump);
- memory->sfree(next_dump);
- memory->sfree(last_dump);
+ memory->destroy(every_dump);
+ memory->destroy(next_dump);
+ memory->destroy(last_dump);
for (int i = 0; i < ndump; i++) delete [] var_dump[i];
memory->sfree(var_dump);
- memory->sfree(ivar_dump);
+ memory->destroy(ivar_dump);
for (int i = 0; i < ndump; i++) delete dump[i];
memory->sfree(dump);
@@ -371,16 +371,12 @@ void Output::add_dump(int narg, char **arg)
max_dump += DELTA;
dump = (Dump **)
memory->srealloc(dump,max_dump*sizeof(Dump *),"output:dump");
- every_dump = (int *)
- memory->srealloc(every_dump,max_dump*sizeof(int),"output:every_dump");
- next_dump = (bigint *)
- memory->srealloc(next_dump,max_dump*sizeof(bigint),"output:next_dump");
- last_dump = (bigint *)
- memory->srealloc(last_dump,max_dump*sizeof(bigint),"output:last_dump");
+ memory->grow(every_dump,max_dump,"output:every_dump");
+ memory->grow(next_dump,max_dump,"output:next_dump");
+ memory->grow(last_dump,max_dump,"output:last_dump");
var_dump = (char **)
memory->srealloc(var_dump,max_dump*sizeof(char *),"output:var_dump");
- ivar_dump = (int *)
- memory->srealloc(ivar_dump,max_dump*sizeof(int),"output:ivar_dump");
+ memory->grow(ivar_dump,max_dump,"output:ivar_dump");
}
// create the Dump
diff --git a/src/pair.cpp b/src/pair.cpp
index 333e03789c..b8331086f7 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -80,7 +80,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
Pair::~Pair()
{
- memory->sfree(eatom);
+ memory->destroy(eatom);
memory->destroy(vatom);
}
@@ -282,8 +282,8 @@ void Pair::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatom) {
maxeatom = atom->nmax;
- memory->sfree(eatom);
- eatom = (double *) memory->smalloc(maxeatom*sizeof(double),"pair:eatom");
+ memory->destroy(eatom);
+ memory->create(eatom,maxeatom,"pair:eatom");
}
if (vflag_atom && atom->nmax > maxvatom) {
maxvatom = atom->nmax;
diff --git a/src/pair_table.cpp b/src/pair_table.cpp
index f9af94bdec..a77dd6b5a6 100644
--- a/src/pair_table.cpp
+++ b/src/pair_table.cpp
@@ -369,12 +369,9 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
fgets(line,MAXLINE,fp);
param_extract(tb,line);
- tb->rfile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"pair:rfile");
- tb->efile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"pair:efile");
- tb->ffile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"pair:ffile");
+ memory->create(tb->rfile,tb->ninput,"pair:rfile");
+ memory->create(tb->efile,tb->ninput,"pair:efile");
+ memory->create(tb->ffile,tb->ninput,"pair:ffile");
// setup bitmap parameters for table to read in
@@ -437,12 +434,9 @@ void PairTable::bcast_table(Table *tb)
int me;
MPI_Comm_rank(world,&me);
if (me > 0) {
- tb->rfile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"pair:rfile");
- tb->efile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"pair:efile");
- tb->ffile = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"pair:ffile");
+ memory->create(tb->rfile,tb->ninput,"pair:rfile");
+ memory->create(tb->efile,tb->ninput,"pair:efile");
+ memory->create(tb->ffile,tb->ninput,"pair:ffile");
}
MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world);
@@ -468,10 +462,8 @@ void PairTable::bcast_table(Table *tb)
void PairTable::spline_table(Table *tb)
{
- tb->e2file = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"pair:e2file");
- tb->f2file = (double *)
- memory->smalloc(tb->ninput*sizeof(double),"pair:f2file");
+ memory->create(tb->e2file,tb->ninput,"pair:e2file");
+ memory->create(tb->f2file,tb->ninput,"pair:f2file");
double ep0 = - tb->ffile[0];
double epn = - tb->ffile[tb->ninput-1];
@@ -557,8 +549,8 @@ void PairTable::compute_table(Table *tb)
// e,f are never a match to read-in values, always computed via spline interp
if (tabstyle == LOOKUP) {
- tb->e = (double *) memory->smalloc(tlm1*sizeof(double),"pair:e");
- tb->f = (double *) memory->smalloc(tlm1*sizeof(double),"pair:f");
+ memory->create(tb->e,tlm1,"pair:e");
+ memory->create(tb->f,tlm1,"pair:f");
double r,rsq;
for (int i = 0; i < tlm1; i++) {
@@ -578,11 +570,11 @@ void PairTable::compute_table(Table *tb)
// e,f can match read-in values, else compute via spline interp
if (tabstyle == LINEAR) {
- tb->rsq = (double *) memory->smalloc(tablength*sizeof(double),"pair:rsq");
- tb->e = (double *) memory->smalloc(tablength*sizeof(double),"pair:e");
- tb->f = (double *) memory->smalloc(tablength*sizeof(double),"pair:f");
- tb->de = (double *) memory->smalloc(tlm1*sizeof(double),"pair:de");
- tb->df = (double *) memory->smalloc(tlm1*sizeof(double),"pair:df");
+ memory->create(tb->rsq,tablength,"pair:rsq");
+ memory->create(tb->e,tablength,"pair:e");
+ memory->create(tb->f,tablength,"pair:f");
+ memory->create(tb->de,tlm1,"pair:de");
+ memory->create(tb->df,tlm1,"pair:df");
double r,rsq;
for (int i = 0; i < tablength; i++) {
@@ -613,11 +605,11 @@ void PairTable::compute_table(Table *tb)
// e,f can match read-in values, else compute via spline interp
if (tabstyle == SPLINE) {
- tb->rsq = (double *) memory->smalloc(tablength*sizeof(double),"pair:rsq");
- tb->e = (double *) memory->smalloc(tablength*sizeof(double),"pair:e");
- tb->f = (double *) memory->smalloc(tablength*sizeof(double),"pair:f");
- tb->e2 = (double *) memory->smalloc(tablength*sizeof(double),"pair:e2");
- tb->f2 = (double *) memory->smalloc(tablength*sizeof(double),"pair:f2");
+ memory->create(tb->rsq,tablength,"pair:rsq");
+ memory->create(tb->e,tablength,"pair:e");
+ memory->create(tb->f,tablength,"pair:f");
+ memory->create(tb->e2,tablength,"pair:e2");
+ memory->create(tb->f2,tablength,"pair:f2");
tb->deltasq6 = tb->delta*tb->delta / 6.0;
@@ -688,12 +680,12 @@ void PairTable::compute_table(Table *tb)
int ntable = 1 << tablength;
int ntablem1 = ntable - 1;
- tb->rsq = (double *) memory->smalloc(ntable*sizeof(double),"pair:rsq");
- tb->e = (double *) memory->smalloc(ntable*sizeof(double),"pair:e");
- tb->f = (double *) memory->smalloc(ntable*sizeof(double),"pair:f");
- tb->de = (double *) memory->smalloc(ntable*sizeof(double),"pair:de");
- tb->df = (double *) memory->smalloc(ntable*sizeof(double),"pair:df");
- tb->drsq = (double *) memory->smalloc(ntable*sizeof(double),"pair:drsq");
+ memory->create(tb->rsq,ntable,"pair:rsq");
+ memory->create(tb->e,ntable,"pair:e");
+ memory->create(tb->f,ntable,"pair:f");
+ memory->create(tb->de,ntable,"pair:de");
+ memory->create(tb->df,ntable,"pair:df");
+ memory->create(tb->drsq,ntable,"pair:drsq");
union_int_float_t minrsq_lookup;
minrsq_lookup.i = 0 << tb->nshiftbits;
@@ -788,20 +780,20 @@ void PairTable::null_table(Table *tb)
void PairTable::free_table(Table *tb)
{
- memory->sfree(tb->rfile);
- memory->sfree(tb->efile);
- memory->sfree(tb->ffile);
- memory->sfree(tb->e2file);
- memory->sfree(tb->f2file);
-
- memory->sfree(tb->rsq);
- memory->sfree(tb->drsq);
- memory->sfree(tb->e);
- memory->sfree(tb->de);
- memory->sfree(tb->f);
- memory->sfree(tb->df);
- memory->sfree(tb->e2);
- memory->sfree(tb->f2);
+ memory->destroy(tb->rfile);
+ memory->destroy(tb->efile);
+ memory->destroy(tb->ffile);
+ memory->destroy(tb->e2file);
+ memory->destroy(tb->f2file);
+
+ memory->destroy(tb->rsq);
+ memory->destroy(tb->drsq);
+ memory->destroy(tb->e);
+ memory->destroy(tb->de);
+ memory->destroy(tb->f);
+ memory->destroy(tb->df);
+ memory->destroy(tb->e2);
+ memory->destroy(tb->f2);
}
/* ----------------------------------------------------------------------
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 50a5f347db..85d040a87a 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -1001,7 +1001,8 @@ void ReadData::scan(int &bond_per_atom, int &angle_per_atom,
// will grow via reallocate() if atom IDs > natoms
int cmax = natoms + 1;
- int *count = (int *) memory->smalloc(cmax*sizeof(int),"read_data:count");
+ int *count;
+ memory->create(count,cmax,"read_data:count");
while (strlen(keyword)) {
@@ -1229,7 +1230,7 @@ void ReadData::scan(int &bond_per_atom, int &angle_per_atom,
// free topology counting vector
- memory->sfree(count);
+ memory->destroy(count);
// error check that topology was specified in file
@@ -1248,8 +1249,7 @@ void ReadData::scan(int &bond_per_atom, int &angle_per_atom,
int ReadData::reallocate(int **pcount, int cmax, int amax)
{
int *count = *pcount;
- count = (int *)
- memory->srealloc(count,(amax+1)*sizeof(int),"read_data:count");
+ memory->grow(count,amax+1,"read_data:count");
for (int i = cmax; i <= amax; i++) count[i] = 0;
*pcount = count;
return amax+1;
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index f2f16cefd2..f674e18b5b 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -172,9 +172,8 @@ void ReadRestart::command(int narg, char **arg)
MPI_Bcast(&n,1,MPI_INT,0,world);
if (n > maxbuf) {
maxbuf = n;
- memory->sfree(buf);
- buf = (double *) memory->smalloc(maxbuf*sizeof(double),
- "read_restart:buf");
+ memory->destroy(buf);
+ memory->create(buf,maxbuf,"read_restart:buf");
}
if (n > 0) {
@@ -226,9 +225,8 @@ void ReadRestart::command(int narg, char **arg)
fread(&n,sizeof(int),1,fp);
if (n > maxbuf) {
maxbuf = n;
- memory->sfree(buf);
- buf = (double *) memory->smalloc(maxbuf*sizeof(double),
- "read_restart:buf");
+ memory->destroy(buf);
+ memory->create(buf,maxbuf,"read_restart:buf");
}
if (n > 0) fread(buf,sizeof(double),n,fp);
@@ -289,7 +287,7 @@ void ReadRestart::command(int narg, char **arg)
// clean-up memory
delete [] file;
- memory->sfree(buf);
+ memory->destroy(buf);
// check that all atoms were assigned to procs
diff --git a/src/replicate.cpp b/src/replicate.cpp
index 503f59c267..8bc146794b 100644
--- a/src/replicate.cpp
+++ b/src/replicate.cpp
@@ -104,8 +104,8 @@ void Replicate::command(int narg, char **arg)
int send_size = atom->avec->size_restart();
MPI_Allreduce(&send_size,&max_size,1,MPI_INT,MPI_MAX,world);
- double *buf =
- (double *) memory->smalloc(max_size*sizeof(double),"replicate:buf");
+ double *buf;
+ memory->create(buf,max_size,"replicate:buf");
// old = original atom class
// atom = new replicated atom class
@@ -360,7 +360,7 @@ void Replicate::command(int narg, char **arg)
// free communication buffer and old atom class
- memory->sfree(buf);
+ memory->destroy(buf);
delete old;
// check that all atoms were assigned to procs
diff --git a/src/timer.cpp b/src/timer.cpp
index cca090ea89..eb38d5d249 100644
--- a/src/timer.cpp
+++ b/src/timer.cpp
@@ -21,14 +21,14 @@ using namespace LAMMPS_NS;
Timer::Timer(LAMMPS *lmp) : Pointers(lmp)
{
- array = (double *) memory->smalloc(TIME_N*sizeof(double),"array");
+ memory->create(array,TIME_N,"array");
}
/* ---------------------------------------------------------------------- */
Timer::~Timer()
{
- memory->sfree(array);
+ memory->destroy(array);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/universe.cpp b/src/universe.cpp
index ba5718217d..1c61fe26d0 100644
--- a/src/universe.cpp
+++ b/src/universe.cpp
@@ -46,8 +46,8 @@ Universe::Universe(LAMMPS *lmp, MPI_Comm communicator) : Pointers(lmp)
Universe::~Universe()
{
- memory->sfree(procs_per_world);
- memory->sfree(root_proc);
+ memory->destroy(procs_per_world);
+ memory->destroy(root_proc);
}
/* ----------------------------------------------------------------------
@@ -74,12 +74,8 @@ void Universe::add_world(char *str)
nper = atoi(str);
}
- procs_per_world =
- (int *) memory->srealloc(procs_per_world,(nworlds+n)*sizeof(int),
- "universe:procs_per_world");
- root_proc =
- (int *) memory->srealloc(root_proc,(nworlds+n)*sizeof(int),
- "universe:root_proc");
+ memory->grow(procs_per_world,nworlds+n,"universe:procs_per_world");
+ memory->grow(root_proc,(nworlds+n),"universe:root_proc");
for (int i = 0; i < n; i++) {
procs_per_world[nworlds] = nper;
diff --git a/src/variable.cpp b/src/variable.cpp
index 0b42f73c70..ee2a95bee8 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -106,10 +106,10 @@ Variable::~Variable()
delete [] data[i];
}
memory->sfree(names);
- memory->sfree(style);
- memory->sfree(num);
- memory->sfree(which);
- memory->sfree(pad);
+ memory->destroy(style);
+ memory->destroy(num);
+ memory->destroy(which);
+ memory->destroy(pad);
memory->sfree(data);
delete randomequal;
@@ -579,10 +579,10 @@ void Variable::extend()
maxvar += VARDELTA;
names = (char **)
memory->srealloc(names,maxvar*sizeof(char *),"var:names");
- style = (int *) memory->srealloc(style,maxvar*sizeof(int),"var:style");
- num = (int *) memory->srealloc(num,maxvar*sizeof(int),"var:num");
- which = (int *) memory->srealloc(which,maxvar*sizeof(int),"var:which");
- pad = (int *) memory->srealloc(pad,maxvar*sizeof(int),"var:pad");
+ memory->grow(style,maxvar,"var:style");
+ memory->grow(num,maxvar,"var:num");
+ memory->grow(which,maxvar,"var:which");
+ memory->grow(pad,maxvar,"var:pad");
data = (char ***)
memory->srealloc(data,maxvar*sizeof(char **),"var:data");
}
@@ -1143,12 +1143,12 @@ double Variable::evaluate(char *str, Tree **tree)
} else if (nbracket && style[ivar] == ATOM) {
- double *result = (double *)
- memory->smalloc(atom->nlocal*sizeof(double),"variable:result");
+ double *result;
+ memory->create(result,atom->nlocal,"variable:result");
compute_atom(ivar,0,result,1,0);
peratom2global(1,NULL,result,1,index,
tree,treestack,ntreestack,argstack,nargstack);
- memory->sfree(result);
+ memory->destroy(result);
} else error->all("Mismatched variable in variable formula");
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index 0b8bfac436..e341a2c210 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -183,12 +183,8 @@ void WriteRestart::write(char *file)
MPI_Allreduce(&send_size,&max_size,1,MPI_INT,MPI_MAX,world);
double *buf;
- if (me == 0)
- buf = (double *)
- memory->smalloc(max_size*sizeof(double),"write_restart:buf");
- else
- buf = (double *)
- memory->smalloc(send_size*sizeof(double),"write_restart:buf");
+ if (me == 0) memory->create(buf,max_size,"write_restart:buf");
+ else memory->create(buf,send_size,"write_restart:buf");
// pack my atom data into buf
@@ -296,7 +292,7 @@ void WriteRestart::write(char *file)
fclose(fp);
}
- memory->sfree(buf);
+ memory->destroy(buf);
}
/* ----------------------------------------------------------------------
--
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