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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5793 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-03-16 20:03:49 +00:00
parent 8dad49156d
commit 09c391fb2d
80 changed files with 391 additions and 365 deletions
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24
src/ASPHERE/atom_vec_ellipsoid.cpp
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@ -882,21 +882,21 @@ int AtomVecEllipsoid::data_vel_hybrid(int m, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecEllipsoid::memory_usage() bigint AtomVecEllipsoid::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (atom->memcheck("tag")) bytes += nmax * sizeof(int); if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
if (atom->memcheck("type")) bytes += nmax * sizeof(int); if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
if (atom->memcheck("mask")) bytes += nmax * sizeof(int); if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
if (atom->memcheck("image")) bytes += nmax * sizeof(int); if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3);
if (atom->memcheck("quat")) bytes += nmax*4 * sizeof(double); if (atom->memcheck("quat")) bytes += memory->usage(quat,nmax,4);
if (atom->memcheck("angmom")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("angmom")) bytes += memory->usage(angmom,nmax,3);
if (atom->memcheck("torque")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("torque")) bytes += memory->usage(torque,nmax,3);
return bytes; return bytes;
} }

2
src/ASPHERE/atom_vec_ellipsoid.h
View File

@ -57,7 +57,7 @@ class AtomVecEllipsoid : public AtomVec {
int data_atom_hybrid(int, char **); int data_atom_hybrid(int, char **);
void data_vel(int, char **); void data_vel(int, char **);
int data_vel_hybrid(int, char **); int data_vel_hybrid(int, char **);
double memory_usage(); bigint memory_usage();
private: private:
int *tag,*type,*mask,*image; int *tag,*type,*mask,*image;

22
src/COLLOID/atom_vec_colloid.cpp
View File

@ -732,20 +732,20 @@ int AtomVecColloid::data_vel_hybrid(int m, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecColloid::memory_usage() bigint AtomVecColloid::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (atom->memcheck("tag")) bytes += nmax * sizeof(int); if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
if (atom->memcheck("type")) bytes += nmax * sizeof(int); if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
if (atom->memcheck("mask")) bytes += nmax * sizeof(int); if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
if (atom->memcheck("image")) bytes += nmax * sizeof(int); if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3);
if (atom->memcheck("omega")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("omega")) bytes += memory->usage(omega,nmax,3);
if (atom->memcheck("torque")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("torque")) bytes += memory->usage(torque,nmax,3);
return bytes; return bytes;
} }

2
src/COLLOID/atom_vec_colloid.h
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@ -52,7 +52,7 @@ class AtomVecColloid : public AtomVec {
void data_atom(double *, int, char **); void data_atom(double *, int, char **);
void data_vel(int, char **); void data_vel(int, char **);
int data_vel_hybrid(int, char **); int data_vel_hybrid(int, char **);
double memory_usage(); bigint memory_usage();
private: private:
int *tag,*type,*mask,*image; int *tag,*type,*mask,*image;

26
src/DIPOLE/atom_vec_dipole.cpp
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@ -869,22 +869,22 @@ int AtomVecDipole::data_vel_hybrid(int m, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecDipole::memory_usage() bigint AtomVecDipole::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (atom->memcheck("tag")) bytes += nmax * sizeof(int); if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
if (atom->memcheck("type")) bytes += nmax * sizeof(int); if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
if (atom->memcheck("mask")) bytes += nmax * sizeof(int); if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
if (atom->memcheck("image")) bytes += nmax * sizeof(int); if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3);
if (atom->memcheck("q")) bytes += nmax * sizeof(double); if (atom->memcheck("q")) bytes += memory->usage(q,nmax);
if (atom->memcheck("mu")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("mu")) bytes += memory->usage(mu,nmax,3);
if (atom->memcheck("omega")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("omega")) bytes += memory->usage(omega,nmax,3);
if (atom->memcheck("torque")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("torque")) bytes += memory->usage(torque,nmax,3);
return bytes; return bytes;
} }

2
src/DIPOLE/atom_vec_dipole.h
View File

@ -56,7 +56,7 @@ class AtomVecDipole : public AtomVec {
int data_atom_hybrid(int, char **); int data_atom_hybrid(int, char **);
void data_vel(int, char **); void data_vel(int, char **);
int data_vel_hybrid(int, char **); int data_vel_hybrid(int, char **);
double memory_usage(); bigint memory_usage();
private: private:
int *tag,*type,*mask,*image; int *tag,*type,*mask,*image;

28
src/GRANULAR/atom_vec_granular.cpp
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@ -1009,23 +1009,23 @@ int AtomVecGranular::data_vel_hybrid(int m, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecGranular::memory_usage() bigint AtomVecGranular::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (atom->memcheck("tag")) bytes += nmax * sizeof(int); if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
if (atom->memcheck("type")) bytes += nmax * sizeof(int); if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
if (atom->memcheck("mask")) bytes += nmax * sizeof(int); if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
if (atom->memcheck("image")) bytes += nmax * sizeof(int); if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3);
if (atom->memcheck("radius")) bytes += nmax * sizeof(double); if (atom->memcheck("radius")) bytes += memory->usage(radius,nmax);
if (atom->memcheck("density")) bytes += nmax * sizeof(double); if (atom->memcheck("density")) bytes += memory->usage(density,nmax);
if (atom->memcheck("rmass")) bytes += nmax * sizeof(double); if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax);
if (atom->memcheck("omega")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("omega")) bytes += memory->usage(omega,nmax,3);
if (atom->memcheck("torque")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("torque")) bytes += memory->usage(torque,nmax,3);
return bytes; return bytes;
} }

2
src/GRANULAR/atom_vec_granular.h
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@ -58,7 +58,7 @@ class AtomVecGranular : public AtomVec {
int data_atom_hybrid(int, char **); int data_atom_hybrid(int, char **);
void data_vel(int, char **); void data_vel(int, char **);
int data_vel_hybrid(int, char **); int data_vel_hybrid(int, char **);
double memory_usage(); bigint memory_usage();
private: private:
double PI; double PI;

1
src/KSPACE/pppm.h
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@ -20,7 +20,6 @@ KSpaceStyle(pppm,PPPM)
#ifndef LMP_PPPM_H #ifndef LMP_PPPM_H
#define LMP_PPPM_H #define LMP_PPPM_H
#include "lmptype.h"
#include "kspace.h" #include "kspace.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

1
src/MANYBODY/fix_qeq_comb.h
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@ -20,7 +20,6 @@ FixStyle(qeq/comb,FixQEQComb)
#ifndef LMP_FIX_QEQ_COMB_H #ifndef LMP_FIX_QEQ_COMB_H
#define LMP_FIX_QEQ_COMB_H #define LMP_FIX_QEQ_COMB_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "fix.h" #include "fix.h"

42
src/MOLECULE/atom_vec_angle.cpp
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@ -11,7 +11,6 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "lmptype.h"
#include "stdlib.h" #include "stdlib.h"
#include "atom_vec_angle.h" #include "atom_vec_angle.h"
#include "atom.h" #include "atom.h"
@ -795,37 +794,38 @@ int AtomVecAngle::data_atom_hybrid(int nlocal, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecAngle::memory_usage() bigint AtomVecAngle::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (atom->memcheck("tag")) bytes += nmax * sizeof(int); if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
if (atom->memcheck("type")) bytes += nmax * sizeof(int); if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
if (atom->memcheck("mask")) bytes += nmax * sizeof(int); if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
if (atom->memcheck("image")) bytes += nmax * sizeof(int); if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3);
if (atom->memcheck("molecule")) bytes += nmax * sizeof(int); if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);
if (atom->memcheck("nspecial")) bytes += nmax*3 * sizeof(int); if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3);
if (atom->memcheck("special")) bytes += nmax*atom->maxspecial * sizeof(int); if (atom->memcheck("special"))
bytes += memory->usage(special,nmax,atom->maxspecial);
if (atom->memcheck("num_bond")) bytes += nmax * sizeof(int); if (atom->memcheck("num_bond")) bytes += memory->usage(num_bond,nmax);
if (atom->memcheck("bond_type")) if (atom->memcheck("bond_type"))
bytes += nmax*atom->bond_per_atom * sizeof(int); bytes += memory->usage(bond_type,nmax,atom->bond_per_atom);
if (atom->memcheck("bond_atom")) if (atom->memcheck("bond_atom"))
bytes += nmax*atom->bond_per_atom * sizeof(int); bytes += memory->usage(bond_atom,nmax,atom->bond_per_atom);
if (atom->memcheck("num_angle")) bytes += nmax * sizeof(int); if (atom->memcheck("num_angle")) bytes += memory->usage(num_angle,nmax);
if (atom->memcheck("angle_type")) if (atom->memcheck("angle_type"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_type,nmax,atom->angle_per_atom);
if (atom->memcheck("angle_atom1")) if (atom->memcheck("angle_atom1"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_atom1,nmax,atom->angle_per_atom);
if (atom->memcheck("angle_atom2")) if (atom->memcheck("angle_atom2"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_atom2,nmax,atom->angle_per_atom);
if (atom->memcheck("angle_atom3")) if (atom->memcheck("angle_atom3"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_atom3,nmax,atom->angle_per_atom);
return bytes; return bytes;
} }

2
src/MOLECULE/atom_vec_angle.h
View File

@ -50,7 +50,7 @@ class AtomVecAngle : public AtomVec {
void create_atom(int, double *); void create_atom(int, double *);
void data_atom(double *, int, char **); void data_atom(double *, int, char **);
int data_atom_hybrid(int, char **); int data_atom_hybrid(int, char **);
double memory_usage(); bigint memory_usage();
private: private:
int *tag,*type,*mask,*image; int *tag,*type,*mask,*image;

31
src/MOLECULE/atom_vec_bond.cpp
View File

@ -752,27 +752,28 @@ int AtomVecBond::data_atom_hybrid(int nlocal, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecBond::memory_usage() bigint AtomVecBond::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (atom->memcheck("tag")) bytes += nmax * sizeof(int); if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
if (atom->memcheck("type")) bytes += nmax * sizeof(int); if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
if (atom->memcheck("mask")) bytes += nmax * sizeof(int); if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
if (atom->memcheck("image")) bytes += nmax * sizeof(int); if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3);
if (atom->memcheck("molecule")) bytes += nmax * sizeof(int); if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);
if (atom->memcheck("nspecial")) bytes += nmax*3 * sizeof(int); if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3);
if (atom->memcheck("special")) bytes += nmax*atom->maxspecial * sizeof(int); if (atom->memcheck("special"))
bytes += memory->usage(special,nmax,atom->maxspecial);
if (atom->memcheck("num_bond")) bytes += nmax * sizeof(int); if (atom->memcheck("num_bond")) bytes += memory->usage(num_bond,nmax);
if (atom->memcheck("bond_type")) if (atom->memcheck("bond_type"))
bytes += nmax*atom->bond_per_atom * sizeof(int); bytes += memory->usage(bond_type,nmax,atom->bond_per_atom);
if (atom->memcheck("bond_atom")) if (atom->memcheck("bond_atom"))
bytes += nmax*atom->bond_per_atom * sizeof(int); bytes += memory->usage(bond_atom,nmax,atom->bond_per_atom);
return bytes; return bytes;
} }

2
src/MOLECULE/atom_vec_bond.h
View File

@ -50,7 +50,7 @@ class AtomVecBond : public AtomVec {
void create_atom(int, double *); void create_atom(int, double *);
void data_atom(double *, int, char **); void data_atom(double *, int, char **);
int data_atom_hybrid(int, char **); int data_atom_hybrid(int, char **);
double memory_usage(); bigint memory_usage();
private: private:
int *tag,*type,*mask,*image; int *tag,*type,*mask,*image;

67
src/MOLECULE/atom_vec_full.cpp
View File

@ -963,62 +963,63 @@ int AtomVecFull::data_atom_hybrid(int nlocal, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecFull::memory_usage() bigint AtomVecFull::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (atom->memcheck("tag")) bytes += nmax * sizeof(int); if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
if (atom->memcheck("type")) bytes += nmax * sizeof(int); if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
if (atom->memcheck("mask")) bytes += nmax * sizeof(int); if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
if (atom->memcheck("image")) bytes += nmax * sizeof(int); if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3);
if (atom->memcheck("q")) bytes += nmax * sizeof(double); if (atom->memcheck("q")) bytes += memory->usage(q,nmax);
if (atom->memcheck("molecule")) bytes += nmax * sizeof(int); if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);
if (atom->memcheck("nspecial")) bytes += nmax*3 * sizeof(int); if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3);
if (atom->memcheck("special")) bytes += nmax*atom->maxspecial * sizeof(int); if (atom->memcheck("special"))
bytes += memory->usage(special,nmax,atom->maxspecial);
if (atom->memcheck("num_bond")) bytes += nmax * sizeof(int); if (atom->memcheck("num_bond")) bytes += memory->usage(num_bond,nmax);
if (atom->memcheck("bond_type")) if (atom->memcheck("bond_type"))
bytes += nmax*atom->bond_per_atom * sizeof(int); bytes += memory->usage(bond_type,nmax,atom->bond_per_atom);
if (atom->memcheck("bond_atom")) if (atom->memcheck("bond_atom"))
bytes += nmax*atom->bond_per_atom * sizeof(int); bytes += memory->usage(bond_atom,nmax,atom->bond_per_atom);
if (atom->memcheck("num_angle")) bytes += nmax * sizeof(int); if (atom->memcheck("num_angle")) bytes += memory->usage(num_angle,nmax);
if (atom->memcheck("angle_type")) if (atom->memcheck("angle_type"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_type,nmax,atom->angle_per_atom);
if (atom->memcheck("angle_atom1")) if (atom->memcheck("angle_atom1"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_atom1,nmax,atom->angle_per_atom);
if (atom->memcheck("angle_atom2")) if (atom->memcheck("angle_atom2"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_atom2,nmax,atom->angle_per_atom);
if (atom->memcheck("angle_atom3")) if (atom->memcheck("angle_atom3"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_atom3,nmax,atom->angle_per_atom);
if (atom->memcheck("num_dihedral")) bytes += nmax * sizeof(int); if (atom->memcheck("num_dihedral")) bytes += memory->usage(num_dihedral,nmax);
if (atom->memcheck("dihedral_type")) if (atom->memcheck("dihedral_type"))
bytes += nmax*atom->dihedral_per_atom * sizeof(int); bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom);
if (atom->memcheck("dihedral_atom1")) if (atom->memcheck("dihedral_atom1"))
bytes += nmax*atom->dihedral_per_atom * sizeof(int); bytes += memory->usage(dihedral_atom1,nmax,atom->dihedral_per_atom);
if (atom->memcheck("dihedral_atom2")) if (atom->memcheck("dihedral_atom2"))
bytes += nmax*atom->dihedral_per_atom * sizeof(int); bytes += memory->usage(dihedral_atom2,nmax,atom->dihedral_per_atom);
if (atom->memcheck("dihedral_atom3")) if (atom->memcheck("dihedral_atom3"))
bytes += nmax*atom->dihedral_per_atom * sizeof(int); bytes += memory->usage(dihedral_atom3,nmax,atom->dihedral_per_atom);
if (atom->memcheck("dihedral_atom4")) if (atom->memcheck("dihedral_atom4"))
bytes += nmax*atom->dihedral_per_atom * sizeof(int); bytes += memory->usage(dihedral_atom4,nmax,atom->dihedral_per_atom);
if (atom->memcheck("num_improper")) bytes += nmax * sizeof(int); if (atom->memcheck("num_improper")) bytes += memory->usage(num_improper,nmax);
if (atom->memcheck("improper_type")) if (atom->memcheck("improper_type"))
bytes += nmax*atom->improper_per_atom * sizeof(int); bytes += memory->usage(improper_type,nmax,atom->improper_per_atom);
if (atom->memcheck("improper_atom1")) if (atom->memcheck("improper_atom1"))
bytes += nmax*atom->improper_per_atom * sizeof(int); bytes += memory->usage(improper_atom1,nmax,atom->improper_per_atom);
if (atom->memcheck("improper_atom2")) if (atom->memcheck("improper_atom2"))
bytes += nmax*atom->improper_per_atom * sizeof(int); bytes += memory->usage(improper_atom2,nmax,atom->improper_per_atom);
if (atom->memcheck("improper_atom3")) if (atom->memcheck("improper_atom3"))
bytes += nmax*atom->improper_per_atom * sizeof(int); bytes += memory->usage(improper_atom3,nmax,atom->improper_per_atom);
if (atom->memcheck("improper_atom4")) if (atom->memcheck("improper_atom4"))
bytes += nmax*atom->improper_per_atom * sizeof(int); bytes += memory->usage(improper_atom4,nmax,atom->improper_per_atom);
return bytes; return bytes;
} }

2
src/MOLECULE/atom_vec_full.h
View File

@ -50,7 +50,7 @@ class AtomVecFull : public AtomVec {
void create_atom(int, double *); void create_atom(int, double *);
void data_atom(double *, int, char **); void data_atom(double *, int, char **);
int data_atom_hybrid(int, char **); int data_atom_hybrid(int, char **);
double memory_usage(); bigint memory_usage();
private: private:
int *tag,*type,*mask,*image; int *tag,*type,*mask,*image;

65
src/MOLECULE/atom_vec_molecular.cpp
View File

@ -944,61 +944,62 @@ int AtomVecMolecular::data_atom_hybrid(int nlocal, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecMolecular::memory_usage() bigint AtomVecMolecular::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (atom->memcheck("tag")) bytes += nmax * sizeof(int); if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
if (atom->memcheck("type")) bytes += nmax * sizeof(int); if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
if (atom->memcheck("mask")) bytes += nmax * sizeof(int); if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
if (atom->memcheck("image")) bytes += nmax * sizeof(int); if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3);
if (atom->memcheck("molecule")) bytes += nmax * sizeof(int); if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);
if (atom->memcheck("nspecial")) bytes += nmax*3 * sizeof(int); if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3);
if (atom->memcheck("special")) bytes += nmax*atom->maxspecial * sizeof(int); if (atom->memcheck("special"))
bytes += memory->usage(special,nmax,atom->maxspecial);
if (atom->memcheck("num_bond")) bytes += nmax * sizeof(int); if (atom->memcheck("num_bond")) bytes += memory->usage(num_bond,nmax);
if (atom->memcheck("bond_type")) if (atom->memcheck("bond_type"))
bytes += nmax*atom->bond_per_atom * sizeof(int); bytes += memory->usage(bond_type,nmax,atom->bond_per_atom);
if (atom->memcheck("bond_atom")) if (atom->memcheck("bond_atom"))
bytes += nmax*atom->bond_per_atom * sizeof(int); bytes += memory->usage(bond_atom,nmax,atom->bond_per_atom);
if (atom->memcheck("num_angle")) bytes += nmax * sizeof(int); if (atom->memcheck("num_angle")) bytes += memory->usage(num_angle,nmax);
if (atom->memcheck("angle_type")) if (atom->memcheck("angle_type"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_type,nmax,atom->angle_per_atom);
if (atom->memcheck("angle_atom1")) if (atom->memcheck("angle_atom1"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_atom1,nmax,atom->angle_per_atom);
if (atom->memcheck("angle_atom2")) if (atom->memcheck("angle_atom2"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_atom2,nmax,atom->angle_per_atom);
if (atom->memcheck("angle_atom3")) if (atom->memcheck("angle_atom3"))
bytes += nmax*atom->angle_per_atom * sizeof(int); bytes += memory->usage(angle_atom3,nmax,atom->angle_per_atom);
if (atom->memcheck("num_dihedral")) bytes += nmax * sizeof(int); if (atom->memcheck("num_dihedral")) bytes += memory->usage(num_dihedral,nmax);
if (atom->memcheck("dihedral_type")) if (atom->memcheck("dihedral_type"))
bytes += nmax*atom->dihedral_per_atom * sizeof(int); bytes += memory->usage(dihedral_type,nmax,atom->dihedral_per_atom);
if (atom->memcheck("dihedral_atom1")) if (atom->memcheck("dihedral_atom1"))
bytes += nmax*atom->dihedral_per_atom * sizeof(int); bytes += memory->usage(dihedral_atom1,nmax,atom->dihedral_per_atom);
if (atom->memcheck("dihedral_atom2")) if (atom->memcheck("dihedral_atom2"))
bytes += nmax*atom->dihedral_per_atom * sizeof(int); bytes += memory->usage(dihedral_atom2,nmax,atom->dihedral_per_atom);
if (atom->memcheck("dihedral_atom3")) if (atom->memcheck("dihedral_atom3"))
bytes += nmax*atom->dihedral_per_atom * sizeof(int); bytes += memory->usage(dihedral_atom3,nmax,atom->dihedral_per_atom);
if (atom->memcheck("dihedral_atom4")) if (atom->memcheck("dihedral_atom4"))
bytes += nmax*atom->dihedral_per_atom * sizeof(int); bytes += memory->usage(dihedral_atom4,nmax,atom->dihedral_per_atom);
if (atom->memcheck("num_improper")) bytes += nmax * sizeof(int); if (atom->memcheck("num_improper")) bytes += memory->usage(num_improper,nmax);
if (atom->memcheck("improper_type")) if (atom->memcheck("improper_type"))
bytes += nmax*atom->improper_per_atom * sizeof(int); bytes += memory->usage(improper_type,nmax,atom->improper_per_atom);
if (atom->memcheck("improper_atom1")) if (atom->memcheck("improper_atom1"))
bytes += nmax*atom->improper_per_atom * sizeof(int); bytes += memory->usage(improper_atom1,nmax,atom->improper_per_atom);
if (atom->memcheck("improper_atom2")) if (atom->memcheck("improper_atom2"))
bytes += nmax*atom->improper_per_atom * sizeof(int); bytes += memory->usage(improper_atom2,nmax,atom->improper_per_atom);
if (atom->memcheck("improper_atom3")) if (atom->memcheck("improper_atom3"))
bytes += nmax*atom->improper_per_atom * sizeof(int); bytes += memory->usage(improper_atom3,nmax,atom->improper_per_atom);
if (atom->memcheck("improper_atom4")) if (atom->memcheck("improper_atom4"))
bytes += nmax*atom->improper_per_atom * sizeof(int); bytes += memory->usage(improper_atom4,nmax,atom->improper_per_atom);
return bytes; return bytes;
} }

2
src/MOLECULE/atom_vec_molecular.h
View File

@ -50,7 +50,7 @@ class AtomVecMolecular : public AtomVec {
void create_atom(int, double *); void create_atom(int, double *);
void data_atom(double *, int, char **); void data_atom(double *, int, char **);
int data_atom_hybrid(int, char **); int data_atom_hybrid(int, char **);
double memory_usage(); bigint memory_usage();
private: private:
int *tag,*type,*mask,*image; int *tag,*type,*mask,*image;

28
src/PERI/atom_vec_peri.cpp
View File

@ -798,23 +798,23 @@ int AtomVecPeri::data_atom_hybrid(int nlocal, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecPeri::memory_usage() bigint AtomVecPeri::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (atom->memcheck("tag")) bytes += nmax * sizeof(int); if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
if (atom->memcheck("type")) bytes += nmax * sizeof(int); if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
if (atom->memcheck("mask")) bytes += nmax * sizeof(int); if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
if (atom->memcheck("image")) bytes += nmax * sizeof(int); if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3);
if (atom->memcheck("vfrac")) bytes += nmax * sizeof(double); if (atom->memcheck("vfrac")) bytes += memory->usage(vfrac,nmax);
if (atom->memcheck("density")) bytes += nmax * sizeof(double); if (atom->memcheck("density")) bytes += memory->usage(density,nmax);
if (atom->memcheck("rmass")) bytes += nmax * sizeof(double); if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax);
if (atom->memcheck("s0")) bytes += nmax * sizeof(double); if (atom->memcheck("s0")) bytes += memory->usage(s0,nmax);
if (atom->memcheck("x0")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x0")) bytes += memory->usage(x0,nmax,3);
return bytes; return bytes;
} }

2
src/PERI/atom_vec_peri.h
View File

@ -52,7 +52,7 @@ class AtomVecPeri : public AtomVec {
void create_atom(int, double *); void create_atom(int, double *);
void data_atom(double *, int, char **); void data_atom(double *, int, char **);
int data_atom_hybrid(int, char **); int data_atom_hybrid(int, char **);
double memory_usage(); bigint memory_usage();
private: private:
int *tag,*type,*mask,*image; int *tag,*type,*mask,*image;

1
src/REAX/fix_reax_bonds.h
View File

@ -20,7 +20,6 @@ FixStyle(reax/bonds,FixReaxBonds)
#ifndef LMP_FIX_REAX_BONDS_H #ifndef LMP_FIX_REAX_BONDS_H
#define LMP_FIX_REAX_BONDS_H #define LMP_FIX_REAX_BONDS_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "fix.h" #include "fix.h"

1
src/REPLICA/fix_event_prd.h
View File

@ -20,7 +20,6 @@ FixStyle(EVENT/PRD,FixEventPRD)
#ifndef LMP_FIX_EVENT_PRD_H #ifndef LMP_FIX_EVENT_PRD_H
#define LMP_FIX_EVENT_PRD_H #define LMP_FIX_EVENT_PRD_H
#include "lmptype.h"
#include "fix_event.h" #include "fix_event.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

1
src/REPLICA/fix_event_tad.h
View File

@ -20,7 +20,6 @@ FixStyle(EVENT/TAD,FixEventTAD)
#ifndef LMP_FIX_EVENT_TAD_H #ifndef LMP_FIX_EVENT_TAD_H
#define LMP_FIX_EVENT_TAD_H #define LMP_FIX_EVENT_TAD_H
#include "lmptype.h"
#include "fix_event.h" #include "fix_event.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

1
src/SRD/fix_wall_srd.h
View File

@ -20,7 +20,6 @@ FixStyle(wall/srd,FixWallSRD)
#ifndef LMP_FIX_WALL_SRD_H #ifndef LMP_FIX_WALL_SRD_H
#define LMP_FIX_WALL_SRD_H #define LMP_FIX_WALL_SRD_H
#include "lmptype.h"
#include "fix.h" #include "fix.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

7
src/XTC/dump_xtc.cpp
View File

@ -22,6 +22,7 @@
support for groups support for groups
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "lmptype.h"
#include "math.h" #include "math.h"
#include "stdio.h" #include "stdio.h"
#include "stdlib.h" #include "stdlib.h"
@ -304,10 +305,10 @@ int DumpXTC::modify_param(int narg, char **arg)
return # of bytes of allocated memory in buf and global coords array return # of bytes of allocated memory in buf and global coords array
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double DumpXTC::memory_usage() bigint DumpXTC::memory_usage()
{ {
double bytes = Dump::memory_usage(); bigint bytes = Dump::memory_usage();
bytes += 3*natoms * sizeof(float); bytes += memory->usage(coords,natoms*3);
return bytes; return bytes;
} }

2
src/XTC/dump_xtc.h
View File

@ -52,7 +52,7 @@ class DumpXTC : public Dump {
int count(); int count();
void pack(int *); void pack(int *);
void write_data(int, double *); void write_data(int, double *);
double memory_usage(); bigint memory_usage();
void write_frame(); void write_frame();
}; };

12
src/atom.cpp
View File

@ -1612,21 +1612,25 @@ void *Atom::extract(char *name)
add in global to local mapping storage add in global to local mapping storage
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double Atom::memory_usage() bigint Atom::memory_usage()
{ {
memlength = DELTA_MEMSTR; memlength = DELTA_MEMSTR;
memory->create(memstr,memlength,"atom:memstr"); memory->create(memstr,memlength,"atom:memstr");
memstr[0] = '\0'; memstr[0] = '\0';
bigint bytes = avec->memory_usage();
memory->destroy(memstr);
double bytes = avec->memory_usage();
if (map_style == 1) if (map_style == 1)
bytes += map_tag_max * sizeof(int); bytes += memory->usage(map_array,map_tag_max+1);
else if (map_style == 2) { else if (map_style == 2) {
bytes += map_nbucket*sizeof(int); bytes += map_nbucket*sizeof(int);
bytes += map_nhash*sizeof(HashElem); bytes += map_nhash*sizeof(HashElem);
} }
if (maxnext) {
bytes += memory->usage(next,maxnext);
bytes += memory->usage(permute,maxnext);
}
memory->destroy(memstr);
return bytes; return bytes;
} }

3
src/atom.h
View File

@ -14,7 +14,6 @@
#ifndef LMP_ATOM_H #ifndef LMP_ATOM_H
#define LMP_ATOM_H #define LMP_ATOM_H
#include "lmptype.h"
#include "pointers.h" #include "pointers.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
@ -160,7 +159,7 @@ class Atom : protected Pointers {
void *extract(char *); void *extract(char *);
double memory_usage(); bigint memory_usage();
int memcheck(const char *); int memcheck(const char *);
// functions for global to local ID mapping // functions for global to local ID mapping

2
src/atom_vec.h
View File

@ -78,7 +78,7 @@ class AtomVec : protected Pointers {
virtual void data_vel(int, char **); virtual void data_vel(int, char **);
virtual int data_vel_hybrid(int, char **) {return 0;} virtual int data_vel_hybrid(int, char **) {return 0;}
virtual double memory_usage() = 0; virtual bigint memory_usage() = 0;
protected: protected:
int nmax; // local copy of atom->nmax int nmax; // local copy of atom->nmax

18
src/atom_vec_atomic.cpp
View File

@ -619,17 +619,17 @@ void AtomVecAtomic::data_atom(double *coord, int imagetmp, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecAtomic::memory_usage() bigint AtomVecAtomic::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (atom->memcheck("tag")) bytes += nmax * sizeof(int); if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
if (atom->memcheck("type")) bytes += nmax * sizeof(int); if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
if (atom->memcheck("mask")) bytes += nmax * sizeof(int); if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
if (atom->memcheck("image")) bytes += nmax * sizeof(int); if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3);
return bytes; return bytes;
} }

2
src/atom_vec_atomic.h
View File

@ -48,7 +48,7 @@ class AtomVecAtomic : public AtomVec {
int unpack_restart(double *); int unpack_restart(double *);
void create_atom(int, double *); void create_atom(int, double *);
void data_atom(double *, int, char **); void data_atom(double *, int, char **);
double memory_usage(); bigint memory_usage();
private: private:
int *tag,*type,*mask,*image; int *tag,*type,*mask,*image;

20
src/atom_vec_charge.cpp
View File

@ -673,19 +673,19 @@ int AtomVecCharge::data_atom_hybrid(int nlocal, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecCharge::memory_usage() bigint AtomVecCharge::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (atom->memcheck("tag")) bytes += nmax * sizeof(int); if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
if (atom->memcheck("type")) bytes += nmax * sizeof(int); if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
if (atom->memcheck("mask")) bytes += nmax * sizeof(int); if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
if (atom->memcheck("image")) bytes += nmax * sizeof(int); if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += nmax*3 * sizeof(double); if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3);
if (atom->memcheck("q")) bytes += nmax * sizeof(double); if (atom->memcheck("q")) bytes += memory->usage(q,nmax);
return bytes; return bytes;
} }

2
src/atom_vec_charge.h
View File

@ -50,7 +50,7 @@ class AtomVecCharge : public AtomVec {
void create_atom(int, double *); void create_atom(int, double *);
void data_atom(double *, int, char **); void data_atom(double *, int, char **);
int data_atom_hybrid(int, char **); int data_atom_hybrid(int, char **);
double memory_usage(); bigint memory_usage();
private: private:
int *tag,*type,*mask,*image; int *tag,*type,*mask,*image;

4
src/atom_vec_hybrid.cpp
View File

@ -842,9 +842,9 @@ void AtomVecHybrid::data_vel(int m, char **values)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double AtomVecHybrid::memory_usage() bigint AtomVecHybrid::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
for (int k = 0; k < nstyles; k++) bytes += styles[k]->memory_usage(); for (int k = 0; k < nstyles; k++) bytes += styles[k]->memory_usage();
return bytes; return bytes;
} }

2
src/atom_vec_hybrid.h
View File

@ -55,7 +55,7 @@ class AtomVecHybrid : public AtomVec {
void data_atom(double *, int, char **); void data_atom(double *, int, char **);
int data_atom_hybrid(int, char **) {return 0;} int data_atom_hybrid(int, char **) {return 0;}
void data_vel(int, char **); void data_vel(int, char **);
double memory_usage(); bigint memory_usage();
private: private:
int *tag,*type,*mask,*image; int *tag,*type,*mask,*image;

22
src/comm.cpp
View File

@ -15,6 +15,7 @@
Contributing author (triclinic) : Pieter in 't Veld (SNL) Contributing author (triclinic) : Pieter in 't Veld (SNL)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "lmptype.h"
#include "mpi.h" #include "mpi.h"
#include "math.h" #include "math.h"
#include "string.h" #include "string.h"
@ -75,11 +76,11 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
maxswap = 6; maxswap = 6;
allocate_swap(maxswap); allocate_swap(maxswap);
sendlist = (int **) memory->smalloc(maxswap*sizeof(int *),"sendlist"); sendlist = (int **) memory->smalloc(maxswap*sizeof(int *),"comm:sendlist");
memory->create(maxsendlist,maxswap,"maxsendlist"); maxsendlist = new int[maxswap];
for (int i = 0; i < maxswap; i++) { for (int i = 0; i < maxswap; i++) {
maxsendlist[i] = BUFMIN; maxsendlist[i] = BUFMIN;
memory->create(sendlist[i],BUFMIN,"sendlist[i]"); memory->create(sendlist[i],BUFMIN,"comm:sendlist[i]");
} }
maxforward_fix = maxreverse_fix = 0; maxforward_fix = maxreverse_fix = 0;
@ -98,9 +99,9 @@ Comm::~Comm()
memory->destroy(cutghostmulti); memory->destroy(cutghostmulti);
} }
memory->destroy(maxsendlist);
if (sendlist) for (int i = 0; i < maxswap; i++) memory->destroy(sendlist[i]); if (sendlist) for (int i = 0; i < maxswap; i++) memory->destroy(sendlist[i]);
memory->sfree(sendlist); memory->sfree(sendlist);
delete [] maxsendlist;
memory->destroy(buf_send); memory->destroy(buf_send);
memory->destroy(buf_recv); memory->destroy(buf_recv);
@ -1280,13 +1281,12 @@ void Comm::set(int narg, char **arg)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double Comm::memory_usage() bigint Comm::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
for (int i = 0; i < nswap; i++)
for (int i = 0; i < nswap; i++) bytes += maxsendlist[i] * sizeof(int); bytes += memory->usage(sendlist[i],maxsendlist[i]);
bytes += maxsend * sizeof(double); bytes += memory->usage(buf_send,maxsend+BUFEXTRA);
bytes += maxrecv * sizeof(double); bytes += memory->usage(buf_recv,maxrecv);
return bytes; return bytes;
} }

2
src/comm.h
View File

@ -53,7 +53,7 @@ class Comm : protected Pointers {
void reverse_comm_compute(class Compute *); // reverse comm from a Compute void reverse_comm_compute(class Compute *); // reverse comm from a Compute
void set(int, char **); // set communication style void set(int, char **); // set communication style
double memory_usage(); bigint memory_usage();
private: private:
int style; // single vs multi-type comm int style; // single vs multi-type comm

1
src/compute.h
View File

@ -14,7 +14,6 @@
#ifndef LMP_COMPUTE_H #ifndef LMP_COMPUTE_H
#define LMP_COMPUTE_H #define LMP_COMPUTE_H
#include "lmptype.h"
#include "pointers.h" #include "pointers.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

1
src/compute_reduce.h
View File

@ -20,7 +20,6 @@ ComputeStyle(reduce,ComputeReduce)
#ifndef LMP_COMPUTE_REDUCE_H #ifndef LMP_COMPUTE_REDUCE_H
#define LMP_COMPUTE_REDUCE_H #define LMP_COMPUTE_REDUCE_H
#include "lmptype.h"
#include "compute.h" #include "compute.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

1
src/compute_reduce_region.h
View File

@ -20,7 +20,6 @@ ComputeStyle(reduce/region,ComputeReduceRegion)
#ifndef LMP_COMPUTE_REDUCE_REGION_H #ifndef LMP_COMPUTE_REDUCE_REGION_H
#define LMP_COMPUTE_REDUCE_REGION_H #define LMP_COMPUTE_REDUCE_REGION_H
#include "lmptype.h"
#include "compute_reduce.h" #include "compute_reduce.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

14
src/dump.cpp
View File

@ -710,15 +710,15 @@ void Dump::modify_params(int narg, char **arg)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double Dump::memory_usage() bigint Dump::memory_usage()
{ {
double bytes = maxbuf*size_one * sizeof(double); // buf bigint bytes = memory->usage(buf,size_one*maxbuf);
if (sort_flag) { if (sort_flag) {
if (sortcol == 0) bytes += maxids * sizeof(int); // ids if (sortcol == 0) bytes += memory->usage(ids,maxids);
bytes += maxsort*size_one * sizeof(double); // bufsort bytes += memory->usage(bufsort,size_one*maxsort);
if (sortcol == 0) bytes += maxsort * sizeof(int); // idsort if (sortcol == 0) bytes += memory->usage(idsort,maxsort);
bytes += maxsort * sizeof(int); // index bytes += memory->usage(index,maxsort);
bytes += maxproc * sizeof(int); // proclist bytes += memory->usage(proclist,maxproc);
if (irregular) bytes += irregular->memory_usage(); if (irregular) bytes += irregular->memory_usage();
} }
return bytes; return bytes;

3
src/dump.h
View File

@ -14,7 +14,6 @@
#ifndef LMP_DUMP_H #ifndef LMP_DUMP_H
#define LMP_DUMP_H #define LMP_DUMP_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "pointers.h" #include "pointers.h"
@ -38,7 +37,7 @@ class Dump : protected Pointers {
void init(); void init();
virtual void write(); virtual void write();
void modify_params(int, char **); void modify_params(int, char **);
virtual double memory_usage(); virtual bigint memory_usage();
protected: protected:
int me,nprocs; // proc info int me,nprocs; // proc info

10
src/dump_custom.cpp
View File

@ -1456,12 +1456,12 @@ int DumpCustom::modify_param(int narg, char **arg)
return # of bytes of allocated memory in buf, choose, variable arrays return # of bytes of allocated memory in buf, choose, variable arrays
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double DumpCustom::memory_usage() bigint DumpCustom::memory_usage()
{ {
double bytes = Dump::memory_usage(); bigint bytes = Dump::memory_usage();
bytes += maxlocal * sizeof(int); bytes += memory->usage(choose,maxlocal);
bytes += maxlocal * sizeof(double); bytes += memory->usage(dchoose,maxlocal);
bytes += maxlocal * nvariable * sizeof(double); bytes += memory->usage(vbuf,nvariable,maxlocal);
return bytes; return bytes;
} }

2
src/dump_custom.h
View File

@ -74,7 +74,7 @@ class DumpCustom : public Dump {
int count(); int count();
void pack(int *); void pack(int *);
virtual void write_data(int, double *); virtual void write_data(int, double *);
double memory_usage(); bigint memory_usage();
void parse_fields(int, char **); void parse_fields(int, char **);
int add_compute(char *); int add_compute(char *);

6
src/dump_dcd.cpp
View File

@ -279,10 +279,10 @@ int DumpDCD::modify_param(int narg, char **arg)
return # of bytes of allocated memory in buf and global coords array return # of bytes of allocated memory in buf and global coords array
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double DumpDCD::memory_usage() bigint DumpDCD::memory_usage()
{ {
double bytes = Dump::memory_usage(); bigint bytes = Dump::memory_usage();
bytes += 3*natoms * sizeof(float); bytes += memory->usage(coords,natoms*3);
return bytes; return bytes;
} }

2
src/dump_dcd.h
View File

@ -45,7 +45,7 @@ class DumpDCD : public Dump {
void pack(int *); void pack(int *);
void write_data(int, double *); void write_data(int, double *);
int modify_param(int, char **); int modify_param(int, char **);
double memory_usage(); bigint memory_usage();
void write_frame(); void write_frame();
void write_dcd_header(const char *); void write_dcd_header(const char *);

1
src/fix.h
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@ -14,7 +14,6 @@
#ifndef LMP_FIX_H #ifndef LMP_FIX_H
#define LMP_FIX_H #define LMP_FIX_H
#include "lmptype.h"
#include "pointers.h" #include "pointers.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

1
src/fix_ave_atom.h
View File

@ -20,7 +20,6 @@ FixStyle(ave/atom,FixAveAtom)
#ifndef LMP_FIX_AVE_ATOM_H #ifndef LMP_FIX_AVE_ATOM_H
#define LMP_FIX_AVE_ATOM_H #define LMP_FIX_AVE_ATOM_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "fix.h" #include "fix.h"

1
src/fix_ave_correlate.h
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@ -20,7 +20,6 @@ FixStyle(ave/correlate,FixAveCorrelate)
#ifndef LMP_FIX_AVE_CORRELATE_H #ifndef LMP_FIX_AVE_CORRELATE_H
#define LMP_FIX_AVE_CORRELATE_H #define LMP_FIX_AVE_CORRELATE_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "fix.h" #include "fix.h"

1
src/fix_ave_histo.h
View File

@ -20,7 +20,6 @@ FixStyle(ave/histo,FixAveHisto)
#ifndef LMP_FIX_AVE_HISTO_H #ifndef LMP_FIX_AVE_HISTO_H
#define LMP_FIX_AVE_HISTO_H #define LMP_FIX_AVE_HISTO_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "fix.h" #include "fix.h"

1
src/fix_ave_spatial.h
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@ -20,7 +20,6 @@ FixStyle(ave/spatial,FixAveSpatial)
#ifndef LMP_FIX_AVE_SPATIAL_H #ifndef LMP_FIX_AVE_SPATIAL_H
#define LMP_FIX_AVE_SPATIAL_H #define LMP_FIX_AVE_SPATIAL_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "fix.h" #include "fix.h"

1
src/fix_ave_time.h
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@ -20,7 +20,6 @@ FixStyle(ave/time,FixAveTime)
#ifndef LMP_FIX_AVE_TIME_H #ifndef LMP_FIX_AVE_TIME_H
#define LMP_FIX_AVE_TIME_H #define LMP_FIX_AVE_TIME_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "fix.h" #include "fix.h"

1
src/fix_dt_reset.h
View File

@ -20,7 +20,6 @@ FixStyle(dt/reset,FixDtReset)
#ifndef LMP_FIX_DT_RESET_H #ifndef LMP_FIX_DT_RESET_H
#define LMP_FIX_DT_RESET_H #define LMP_FIX_DT_RESET_H
#include "lmptype.h"
#include "fix.h" #include "fix.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

1
src/fix_shake.h
View File

@ -20,7 +20,6 @@ FixStyle(shake,FixShake)
#ifndef LMP_FIX_SHAKE_H #ifndef LMP_FIX_SHAKE_H
#define LMP_FIX_SHAKE_H #define LMP_FIX_SHAKE_H
#include "lmptype.h"
#include "fix.h" #include "fix.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

17
src/force.cpp
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@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "lmptype.h"
#include "stdlib.h" #include "stdlib.h"
#include "string.h" #include "string.h"
#include "ctype.h" #include "ctype.h"
@ -523,14 +524,14 @@ int Force::inumeric(char *str)
memory usage of force classes memory usage of force classes
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double Force::memory_usage() bigint Force::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (pair) bytes += pair->memory_usage(); if (pair) bytes += static_cast<bigint> (pair->memory_usage());
if (bond) bytes += bond->memory_usage(); if (bond) bytes += static_cast<bigint> (bond->memory_usage());
if (angle) bytes += angle->memory_usage(); if (angle) bytes += static_cast<bigint> (angle->memory_usage());
if (dihedral) bytes += dihedral->memory_usage(); if (dihedral) bytes += static_cast<bigint> (dihedral->memory_usage());
if (improper) bytes += improper->memory_usage(); if (improper) bytes += static_cast<bigint> (improper->memory_usage());
if (kspace) bytes += kspace->memory_usage(); if (kspace) bytes += static_cast<bigint> (kspace->memory_usage());
return bytes; return bytes;
} }

2
src/force.h
View File

@ -87,7 +87,7 @@ class Force : protected Pointers {
void bounds(char *, int, int &, int &); void bounds(char *, int, int &, int &);
double numeric(char *); double numeric(char *);
int inumeric(char *); int inumeric(char *);
double memory_usage(); bigint memory_usage();
}; };
} }

1
src/group.h
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@ -14,7 +14,6 @@
#ifndef LMP_GROUP_H #ifndef LMP_GROUP_H
#define LMP_GROUP_H #define LMP_GROUP_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "pointers.h" #include "pointers.h"

3
src/integrate.h
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@ -14,7 +14,6 @@
#ifndef LMP_INTEGRATE_H #ifndef LMP_INTEGRATE_H
#define LMP_INTEGRATE_H #define LMP_INTEGRATE_H
#include "lmptype.h"
#include "pointers.h" #include "pointers.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
@ -29,7 +28,7 @@ class Integrate : protected Pointers {
virtual void run(int) = 0; virtual void run(int) = 0;
virtual void cleanup() {} virtual void cleanup() {}
virtual void reset_dt() {} virtual void reset_dt() {}
virtual double memory_usage() {return 0.0;} virtual bigint memory_usage() {return 0;}
protected: protected:
int eflag,vflag; // flags for energy/virial computation int eflag,vflag; // flags for energy/virial computation

7
src/irregular.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "lmptype.h"
#include "mpi.h" #include "mpi.h"
#include "stdlib.h" #include "stdlib.h"
#include "string.h" #include "string.h"
@ -673,9 +674,9 @@ void Irregular::grow_recv(int n)
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double Irregular::memory_usage() bigint Irregular::memory_usage()
{ {
double bytes = maxsend * sizeof(double); bigint bytes = memory->usage(buf_send,maxsend);
bytes += maxrecv * sizeof(double); bytes += memory->usage(buf_recv,maxrecv);
return bytes; return bytes;
} }

2
src/irregular.h
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@ -26,7 +26,7 @@ class Irregular : protected Pointers {
int create_data(int, int *); int create_data(int, int *);
void exchange_data(char *, int, char *); void exchange_data(char *, int, char *);
void destroy_data(); void destroy_data();
double memory_usage(); bigint memory_usage();
private: private:
int me,nprocs; int me,nprocs;

1
src/lammps.h
View File

@ -14,7 +14,6 @@
#ifndef LMP_LAMMPS_H #ifndef LMP_LAMMPS_H
#define LMP_LAMMPS_H #define LMP_LAMMPS_H
#include "mpi.h"
#include "stdio.h" #include "stdio.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

44
src/memory.h
View File

@ -14,7 +14,6 @@
#ifndef LMP_MEMORY_H #ifndef LMP_MEMORY_H
#define LMP_MEMORY_H #define LMP_MEMORY_H
#include "lmptype.h"
#include "pointers.h" #include "pointers.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
@ -68,8 +67,9 @@ class Memory : protected Pointers {
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
NOTE: to avoid code bloat, only use these for int,double,float,char to avoid code bloat, only use these for int,double,float,char
otherwise, just use smalloc,srealloc,sfree not for int* or double** or arbitrary structs
in those cases, just use smalloc,srealloc,sfree directly
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -397,6 +397,44 @@ class Memory : protected Pointers {
sfree_new(array[0]); sfree_new(array[0]);
sfree_new(array); sfree_new(array);
} }
/* ----------------------------------------------------------------------
memory usage of arrays, including pointers
------------------------------------------------------------------------- */
template <typename TYPE>
bigint usage(TYPE *array, int n)
{
bigint bytes = sizeof(TYPE) * n;
return bytes;
}
template <typename TYPE>
bigint usage(TYPE **array, int n1, int n2)
{
bigint bytes = sizeof(TYPE) * n1*n2;
bytes += sizeof(TYPE *) * n1;
return bytes;
}
template <typename TYPE>
bigint usage(TYPE ***array, int n1, int n2, int n3)
{
bigint bytes = sizeof(TYPE) * n1*n2*n3;
bytes += sizeof(TYPE *) * n1*n2;
bytes += sizeof(TYPE **) * n1;
return bytes;
}
template <typename TYPE>
bigint usage(TYPE ****array, int n1, int n2, int n3, int n4)
{
bigint bytes = sizeof(TYPE) * n1*n2*n3*n4;
bytes += sizeof(TYPE *) * n1*n2*n3;
bytes += sizeof(TYPE **) * n1*n2;
bytes += sizeof(TYPE ***) * n1;
return bytes;
}
}; };
} }

3
src/min.h
View File

@ -14,7 +14,6 @@
#ifndef LMP_MIN_H #ifndef LMP_MIN_H
#define LMP_MIN_H #define LMP_MIN_H
#include "lmptype.h"
#include "pointers.h" #include "pointers.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
@ -37,7 +36,7 @@ class Min : protected Pointers {
void run(int); void run(int);
void cleanup(); void cleanup();
int request(class Pair *, int, double); int request(class Pair *, int, double);
double memory_usage() {return 0.0;} virtual bigint memory_usage() {return 0;}
void modify_params(int, char **); void modify_params(int, char **);
double fnorm_sqr(); double fnorm_sqr();
double fnorm_inf(); double fnorm_inf();

11
src/modify.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "string.h" #include "string.h"
#include "modify.h" #include "modify.h"
@ -1102,10 +1103,12 @@ void Modify::list_init_compute()
return # of bytes of allocated memory from all fixes return # of bytes of allocated memory from all fixes
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double Modify::memory_usage() bigint Modify::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
for (int i = 0; i < nfix; i++) bytes += fix[i]->memory_usage(); for (int i = 0; i < nfix; i++)
for (int i = 0; i < ncompute; i++) bytes += compute[i]->memory_usage(); bytes += static_cast<bigint> (fix[i]->memory_usage());
for (int i = 0; i < ncompute; i++)
bytes += static_cast<bigint> (compute[i]->memory_usage());
return bytes; return bytes;
} }

3
src/modify.h
View File

@ -14,7 +14,6 @@
#ifndef LMP_MODIFY_H #ifndef LMP_MODIFY_H
#define LMP_MODIFY_H #define LMP_MODIFY_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "pointers.h" #include "pointers.h"
@ -96,7 +95,7 @@ class Modify : protected Pointers {
int read_restart(FILE *); int read_restart(FILE *);
void restart_deallocate(); void restart_deallocate();
double memory_usage(); bigint memory_usage();
private: private:

26
src/neigh_list.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "lmptype.h"
#include "neigh_list.h" #include "neigh_list.h"
#include "atom.h" #include "atom.h"
#include "comm.h" #include "comm.h"
@ -136,7 +137,7 @@ void NeighList::stencil_allocate(int smax, int style)
if (smax > maxstencil) { if (smax > maxstencil) {
maxstencil = smax; maxstencil = smax;
memory->destroy(stencil); memory->destroy(stencil);
memory->create(stencil,smax,"neighlist:stencil"); memory->create(stencil,maxstencil,"neighlist:stencil");
} }
} else { } else {
@ -156,8 +157,10 @@ void NeighList::stencil_allocate(int smax, int style)
for (i = 1; i <= n; i++) { for (i = 1; i <= n; i++) {
memory->destroy(stencil_multi[i]); memory->destroy(stencil_multi[i]);
memory->destroy(distsq_multi[i]); memory->destroy(distsq_multi[i]);
memory->create(stencil_multi[i],smax,"neighlist:stencil_multi"); memory->create(stencil_multi[i],maxstencil_multi,
memory->create(distsq_multi[i],smax,"neighlist:distsq_multi"); "neighlist:stencil_multi");
memory->create(distsq_multi[i],maxstencil_multi,
"neighlist:distsq_multi");
} }
} }
} }
@ -247,22 +250,23 @@ void NeighList::print_attributes()
if stencilflag = 0, maxstencil * maxstencil_multi will also be 0 if stencilflag = 0, maxstencil * maxstencil_multi will also be 0
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double NeighList::memory_usage() bigint NeighList::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
bytes += 2 * maxlocal * sizeof(int); bytes += memory->usage(ilist,maxlocal);
bytes += memory->usage(numneigh,maxlocal);
bytes += maxlocal * sizeof(int *); bytes += maxlocal * sizeof(int *);
bytes += maxpage*pgsize * sizeof(int); bytes += memory->usage(pages,maxpage,pgsize);
if (dnum) { if (dnum) {
bytes += maxlocal * sizeof(double *); bytes += maxlocal * sizeof(double *);
bytes += dnum * maxpage*pgsize * sizeof(double); bytes += memory->usage(dpages,maxpage,dnum*pgsize);
} }
if (maxstencil) bytes += maxstencil * sizeof(int); if (maxstencil) bytes += memory->usage(stencil,maxstencil);
if (maxstencil_multi) { if (maxstencil_multi) {
bytes += atom->ntypes * maxstencil_multi * sizeof(int); bytes += memory->usage(stencil_multi,atom->ntypes,maxstencil_multi);
bytes += atom->ntypes * maxstencil_multi * sizeof(double); bytes += memory->usage(distsq_multi,atom->ntypes,maxstencil_multi);
} }
return bytes; return bytes;

2
src/neigh_list.h
View File

@ -77,7 +77,7 @@ class NeighList : protected Pointers {
int **add_pages(); // add pages to neigh list int **add_pages(); // add pages to neigh list
void copy_skip_info(int *, int **); // copy skip info from a neigh request void copy_skip_info(int *, int **); // copy skip info from a neigh request
void print_attributes(); // debug routine void print_attributes(); // debug routine
double memory_usage(); bigint memory_usage();
private: private:
int maxlocal; // size of allocated atom arrays int maxlocal; // size of allocated atom arrays

18
src/neighbor.cpp
View File

@ -1645,22 +1645,22 @@ int Neighbor::exclusion(int i, int j, int itype, int jtype,
return # of bytes of allocated memory return # of bytes of allocated memory
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double Neighbor::memory_usage() bigint Neighbor::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
bytes += maxhold*3 * sizeof(double); bytes += memory->usage(xhold,maxhold,3);
if (style != NSQ) { if (style != NSQ) {
bytes += maxbin * sizeof(int); bytes += memory->usage(bins,maxbin);
bytes += maxhead * sizeof(int); bytes += memory->usage(binhead,maxhead);
} }
for (int i = 0; i < nlist; i++) bytes += lists[i]->memory_usage(); for (int i = 0; i < nlist; i++) bytes += lists[i]->memory_usage();
bytes += maxbond*3 * sizeof(int); bytes += memory->usage(bondlist,maxbond,3);
bytes += maxangle*4 * sizeof(int); bytes += memory->usage(anglelist,maxangle,4);
bytes += maxdihedral*5 * sizeof(int); bytes += memory->usage(dihedrallist,maxdihedral,5);
bytes += maximproper*5 * sizeof(int); bytes += memory->usage(improperlist,maximproper,5);
return bytes; return bytes;
} }

2
src/neighbor.h
View File

@ -71,7 +71,7 @@ class Neighbor : protected Pointers {
void build_one(int); // create a single neighbor list void build_one(int); // create a single neighbor list
void set(int, char **); // set neighbor style and skin distance void set(int, char **); // set neighbor style and skin distance
void modify_params(int, char**); // modify parameters that control builds void modify_params(int, char**); // modify parameters that control builds
double memory_usage(); bigint memory_usage();
private: private:
int me,nprocs; int me,nprocs;

6
src/output.cpp
View File

@ -517,19 +517,19 @@ void Output::create_restart(int narg, char **arg)
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
sum and print memory usage sum and print memory usage
is only memory on proc 0, not averaged across procs result is only memory on proc 0, not averaged across procs
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Output::memory_usage() void Output::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
bytes += atom->memory_usage(); bytes += atom->memory_usage();
bytes += neighbor->memory_usage(); bytes += neighbor->memory_usage();
bytes += comm->memory_usage(); bytes += comm->memory_usage();
bytes += update->memory_usage(); bytes += update->memory_usage();
bytes += force->memory_usage(); bytes += force->memory_usage();
bytes += modify->memory_usage(); bytes += modify->memory_usage();
for (int i = 0; i < ndump; i++) bytes += dump[i]->memory_usage(); for (int i = 0; i < ndump; i++) dump[i]->memory_usage();
double mbytes = bytes/1024.0/1024.0; double mbytes = bytes/1024.0/1024.0;

1
src/output.h
View File

@ -14,7 +14,6 @@
#ifndef LMP_OUTPUT_H #ifndef LMP_OUTPUT_H
#define LMP_OUTPUT_H #define LMP_OUTPUT_H
#include "lmptype.h"
#include "pointers.h" #include "pointers.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

1
src/pointers.h
View File

@ -21,6 +21,7 @@
#ifndef LMP_POINTERS_H #ifndef LMP_POINTERS_H
#define LMP_POINTERS_H #define LMP_POINTERS_H
#include "lmptype.h"
#include "mpi.h" #include "mpi.h"
#include "lammps.h" #include "lammps.h"

1
src/read_restart.h
View File

@ -20,7 +20,6 @@ CommandStyle(read_restart,ReadRestart)
#ifndef LMP_READ_RESTART_H #ifndef LMP_READ_RESTART_H
#define LMP_READ_RESTART_H #define LMP_READ_RESTART_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "pointers.h" #include "pointers.h"

1
src/region.h
View File

@ -14,7 +14,6 @@
#ifndef LMP_REGION_H #ifndef LMP_REGION_H
#define LMP_REGION_H #define LMP_REGION_H
#include "lmptype.h"
#include "pointers.h" #include "pointers.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

2
src/respa.cpp
View File

@ -35,8 +35,8 @@
#include "modify.h" #include "modify.h"
#include "compute.h" #include "compute.h"
#include "fix_respa.h" #include "fix_respa.h"
#include "memory.h"
#include "timer.h" #include "timer.h"
#include "memory.h"
#include "error.h" #include "error.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;

1
src/thermo.h
View File

@ -14,7 +14,6 @@
#ifndef LMP_THERMO_H #ifndef LMP_THERMO_H
#define LMP_THERMO_H #define LMP_THERMO_H
#include "lmptype.h"
#include "pointers.h" #include "pointers.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {

1
src/universe.h
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@ -14,7 +14,6 @@
#ifndef LMP_UNIVERSE_H #ifndef LMP_UNIVERSE_H
#define LMP_UNIVERSE_H #define LMP_UNIVERSE_H
#include "mpi.h"
#include "stdio.h" #include "stdio.h"
#include "pointers.h" #include "pointers.h"

5
src/update.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "lmptype.h"
#include "string.h" #include "string.h"
#include "stdlib.h" #include "stdlib.h"
#include "update.h" #include "update.h"
@ -287,9 +288,9 @@ void Update::reset_timestep(int narg, char **arg)
memory usage of update and integrate/minimize memory usage of update and integrate/minimize
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double Update::memory_usage() bigint Update::memory_usage()
{ {
double bytes = 0.0; bigint bytes = 0;
if (whichflag == 1) bytes += integrate->memory_usage(); if (whichflag == 1) bytes += integrate->memory_usage();
else if (whichflag == 2) bytes += minimize->memory_usage(); else if (whichflag == 2) bytes += minimize->memory_usage();
return bytes; return bytes;

3
src/update.h
View File

@ -14,7 +14,6 @@
#ifndef LMP_UPDATE_H #ifndef LMP_UPDATE_H
#define LMP_UPDATE_H #define LMP_UPDATE_H
#include "lmptype.h"
#include "pointers.h" #include "pointers.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
@ -52,7 +51,7 @@ class Update : protected Pointers {
void create_integrate(int, char **); void create_integrate(int, char **);
void create_minimize(int, char **); void create_minimize(int, char **);
void reset_timestep(int, char **); void reset_timestep(int, char **);
double memory_usage(); bigint memory_usage();
}; };
} }

1
src/write_restart.h
View File

@ -20,7 +20,6 @@ CommandStyle(write_restart,WriteRestart)
#ifndef LMP_WRITE_RESTART_H #ifndef LMP_WRITE_RESTART_H
#define LMP_WRITE_RESTART_H #define LMP_WRITE_RESTART_H
#include "lmptype.h"
#include "stdio.h" #include "stdio.h"
#include "pointers.h" #include "pointers.h"