diff --git a/cmake/README.md b/cmake/README.md
index 5419063f6d..bafd440a64 100644
--- a/cmake/README.md
+++ b/cmake/README.md
@@ -1421,11 +1421,11 @@ target API.
| CUDA SM architecture targeted by GPU package |
- sm20 (Fermi)sm30 (Kepler)sm50 (Maxwell)sm60 (Pascal)sm70 (Volta)sm_20 (Fermi)sm_30 (Kepler)sm_50 (Maxwell)sm_60 (Pascal)sm_70 (Volta)
|
diff --git a/doc/src/Developer/developer.tex b/doc/src/Developer/developer.tex
index 9d9a93a53d..8852f44168 100644
--- a/doc/src/Developer/developer.tex
+++ b/doc/src/Developer/developer.tex
@@ -476,7 +476,7 @@ is the name of the class. This code allows LAMMPS to find your fix
when it parses input script. In addition, your fix header must be
included in the file "style\_fix.h". In case if you use LAMMPS make,
this file is generated automatically - all files starting with prefix
-fix\_ are included, so call your header the same way. Otherwise, donŐt
+fix\_ are included, so call your header the same way. Otherwise, don't
forget to add your include into "style\_fix.h".
Let's write a simple fix which will print average velocity at the end
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index e34ec8d5ba..e69797d9ec 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
LAMMPS Users Manual
-
+
@@ -19,7 +19,7 @@
:line
LAMMPS Documentation :c,h1
-29 Jun 2018 version :c,h2
+16 Jul 2018 version :c,h2
Version info: :h3
diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index e44595455f..fa844b81ca 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -582,7 +582,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
"dt/reset"_fix_dt_reset.html,
"efield"_fix_efield.html,
"ehex"_fix_ehex.html,
-"enforce2d"_fix_enforce2d.html,
+"enforce2d (k)"_fix_enforce2d.html,
"evaporate"_fix_evaporate.html,
"external"_fix_external.html,
"freeze"_fix_freeze.html,
diff --git a/doc/src/fix_enforce2d.txt b/doc/src/fix_enforce2d.txt
index 5d04e96677..4bbf41d25d 100644
--- a/doc/src/fix_enforce2d.txt
+++ b/doc/src/fix_enforce2d.txt
@@ -7,6 +7,7 @@
:line
fix enforce2d command :h3
+fix enforce2d/kk command :h3
[Syntax:]
@@ -27,12 +28,13 @@ not move from their initial z coordinate.
:line
-Styles with a suffix are functionally the same as the corresponding
-style without the suffix. They have been optimized to run faster,
-depending on your available hardware, as discussed in
-"Section 5"_Section_accelerate.html of the manual. The
-accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
+Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
+functionally the same as the corresponding style without the suffix.
+They have been optimized to run faster, depending on your available
+hardware, as discussed in "Section 5"_Section_accelerate.html
+of the manual. The accelerated styles take the same arguments and
+should produce the same results, except for round-off and precision
+issues.
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
USER-OMP and OPT packages, respectively. They are only enabled if
diff --git a/doc/src/set.txt b/doc/src/set.txt
index d05660dc42..d2235d5c32 100644
--- a/doc/src/set.txt
+++ b/doc/src/set.txt
@@ -36,6 +36,8 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \
value can be an atom-style variable (see below)
{x},{y},{z} value = atom coordinate (distance units)
value can be an atom-style variable (see below)
+ {vx},{vy},{vz} value = atom velocity (velocity units)
+ value can be an atom-style variable (see below)
{charge} value = atomic charge (charge units)
value can be an atom-style variable (see below)
{dipole} values = x y z
@@ -127,6 +129,7 @@ set type 3 charge 0.5
set type 1*3 charge 0.5
set atom * charge v_atomfile
set atom 100*200 x 0.5 y 1.0
+set atom 100 vx 0.0 vy 0.0 vz -1.0
set atom 1492 type 3 :pre
[Description:]
@@ -225,7 +228,8 @@ IDs.
Keywords {x}, {y}, {z}, and {charge} set the coordinates or charge of
all selected atoms. For {charge}, the "atom style"_atom_style.html
-being used must support the use of atomic charge.
+being used must support the use of atomic charge. Keywords {vx}, {vy},
+and {vz} set the velocities of all selected atoms.
Keyword {dipole} uses the specified x,y,z values as components of a
vector to set as the orientation of the dipole moment vectors of the
diff --git a/python/lammps.py b/python/lammps.py
index e7d703e12a..2f4ffb642e 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -708,6 +708,12 @@ class Atom(object):
self.lmp.eval("vy[%d]" % self.index),
self.lmp.eval("vz[%d]" % self.index))
+ @velocity.setter
+ def velocity(self, value):
+ self.lmp.set("atom", self.index, "vx", value[0])
+ self.lmp.set("atom", self.index, "vy", value[1])
+ self.lmp.set("atom", self.index, "vz", value[2])
+
@property
def force(self):
return (self.lmp.eval("fx[%d]" % self.index),
@@ -738,6 +744,11 @@ class Atom2D(Atom):
return (self.lmp.eval("vx[%d]" % self.index),
self.lmp.eval("vy[%d]" % self.index))
+ @velocity.setter
+ def velocity(self, value):
+ self.lmp.set("atom", self.index, "vx", value[0])
+ self.lmp.set("atom", self.index, "vy", value[1])
+
@property
def force(self):
return (self.lmp.eval("fx[%d]" % self.index),
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index c6fab2a1b1..08c7468a49 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -93,6 +93,8 @@ action domain_kokkos.cpp
action domain_kokkos.h
action fix_deform_kokkos.cpp
action fix_deform_kokkos.h
+action fix_enforce2d_kokkos.cpp
+action fix_enforce2d_kokkos.h
action fix_eos_table_rx_kokkos.cpp fix_eos_table_rx.cpp
action fix_eos_table_rx_kokkos.h fix_eos_table_rx.h
action fix_langevin_kokkos.cpp
diff --git a/src/KOKKOS/fix_enforce2d_kokkos.cpp b/src/KOKKOS/fix_enforce2d_kokkos.cpp
new file mode 100644
index 0000000000..26075b269c
--- /dev/null
+++ b/src/KOKKOS/fix_enforce2d_kokkos.cpp
@@ -0,0 +1,168 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing authors: Stefan Paquay & Matthew Peterson (Brandeis University)
+------------------------------------------------------------------------- */
+
+#include "atom_masks.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "error.h"
+#include "fix_enforce2d_kokkos.h"
+
+
+using namespace LAMMPS_NS;
+
+
+template
+FixEnforce2DKokkos::FixEnforce2DKokkos(LAMMPS *lmp, int narg, char **arg) :
+ FixEnforce2D(lmp, narg, arg)
+{
+ kokkosable = 1;
+ atomKK = (AtomKokkos *) atom;
+ execution_space = ExecutionSpaceFromDevice::space;
+
+ datamask_read = V_MASK | F_MASK | OMEGA_MASK | MASK_MASK
+ | TORQUE_MASK | ANGMOM_MASK;
+
+ datamask_modify = V_MASK | F_MASK | OMEGA_MASK
+ | TORQUE_MASK | ANGMOM_MASK;
+}
+
+
+template
+void FixEnforce2DKokkos::setup(int vflag)
+{
+ post_force(vflag);
+}
+
+
+template
+void FixEnforce2DKokkos::post_force(int vflag)
+{
+ atomKK->sync(execution_space,datamask_read);
+
+ v = atomKK->k_v.view();
+ f = atomKK->k_f.view();
+
+ if( atomKK->omega_flag )
+ omega = atomKK->k_omega.view();
+
+ if( atomKK->angmom_flag )
+ angmom = atomKK->k_angmom.view();
+
+ if( atomKK->torque_flag )
+ torque = atomKK->k_torque.view();
+
+
+ mask = atomKK->k_mask.view();
+
+ int nlocal = atomKK->nlocal;
+ if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
+
+ int flag_mask = 0;
+ if( atomKK->omega_flag ) flag_mask |= 1;
+ if( atomKK->angmom_flag ) flag_mask |= 2;
+ if( atomKK->torque_flag ) flag_mask |= 4;
+
+ copymode = 1;
+ switch( flag_mask ){
+ case 0:{
+ FixEnforce2DKokkosPostForceFunctor functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 1:{
+ FixEnforce2DKokkosPostForceFunctor functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 2:{
+ FixEnforce2DKokkosPostForceFunctor functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 3:{
+ FixEnforce2DKokkosPostForceFunctor functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 4:{
+ FixEnforce2DKokkosPostForceFunctor functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 5:{
+ FixEnforce2DKokkosPostForceFunctor functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 6:{
+ FixEnforce2DKokkosPostForceFunctor functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ case 7:{
+ FixEnforce2DKokkosPostForceFunctor functor(this);
+ Kokkos::parallel_for(nlocal,functor);
+ break;
+ }
+ default:
+ error->all(FLERR, "Flag in fix_enforce2d_kokkos outside of what it should be");
+ }
+ copymode = 0;
+
+ atomKK->modified(execution_space,datamask_modify);
+
+ for (int m = 0; m < nfixlist; m++) {
+ atomKK->sync(flist[m]->execution_space,flist[m]->datamask_read);
+ flist[m]->enforce2d();
+ atomKK->modified(flist[m]->execution_space,flist[m]->datamask_modify);
+ }
+
+}
+
+
+template
+template
+void FixEnforce2DKokkos::post_force_item( int i ) const
+{
+ if (mask[i] & groupbit){
+ v(i,2) = 0.0;
+ f(i,2) = 0.0;
+
+ if(omega_flag){
+ omega(i,0) = 0.0;
+ omega(i,1) = 0.0;
+ }
+
+ if(angmom_flag){
+ angmom(i,0) = 0.0;
+ angmom(i,1) = 0.0;
+ }
+
+ if(torque_flag){
+ torque(i,0) = 0.0;
+ torque(i,1) = 0.0;
+ }
+ }
+}
+
+
+namespace LAMMPS_NS {
+template class FixEnforce2DKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class FixEnforce2DKokkos;
+#endif
+}
diff --git a/src/KOKKOS/fix_enforce2d_kokkos.h b/src/KOKKOS/fix_enforce2d_kokkos.h
new file mode 100644
index 0000000000..520a58de04
--- /dev/null
+++ b/src/KOKKOS/fix_enforce2d_kokkos.h
@@ -0,0 +1,84 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(enforce2d/kk,FixEnforce2DKokkos)
+FixStyle(enforce2d/kk/device,FixEnforce2DKokkos)
+FixStyle(enforce2d/kk/host,FixEnforce2DKokkos)
+
+#else
+
+#ifndef LMP_FIX_ENFORCE2D_KOKKOS_H
+#define LMP_FIX_ENFORCE2D_KOKKOS_H
+
+#include "fix_enforce2d.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+template
+class FixEnforce2DKokkos : public FixEnforce2D {
+ public:
+ FixEnforce2DKokkos(class LAMMPS *, int, char **);
+ // ~FixEnforce2DKokkos() {}
+ void setup(int);
+ void post_force(int);
+
+ template
+ KOKKOS_INLINE_FUNCTION
+ void post_force_item(const int i) const;
+
+ // void min_setup(int); Kokkos does not support minimization (yet)
+ // void min_post_force(int); Kokkos does not support minimization (yet)
+ // void post_force_respa(int, int, int); No RRESPA support yet.
+
+ private:
+ typename ArrayTypes::t_v_array v;
+ typename ArrayTypes::t_f_array f;
+
+ typename ArrayTypes::t_v_array omega;
+ typename ArrayTypes::t_v_array angmom;
+ typename ArrayTypes::t_f_array torque;
+
+ typename ArrayTypes::t_int_1d mask;
+};
+
+
+template
+struct FixEnforce2DKokkosPostForceFunctor {
+ typedef DeviceType device_type;
+ FixEnforce2DKokkos c;
+
+ FixEnforce2DKokkosPostForceFunctor(FixEnforce2DKokkos* c_ptr):
+ c(*c_ptr) {};
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(const int i) const {
+ c.template post_force_item (i);
+ }
+};
+
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Flag in fix_enforce2d_kokkos outside of what it should be
+
+LAMMPS developer-only error.
+
+*/
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index bb9f8ab417..e2e2e6f6de 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -343,6 +343,7 @@ void PairReaxCKokkos::init_md()
swa = control->nonb_low;
swb = control->nonb_cut;
+ enobondsflag = control->enobondsflag;
if (fabs(swa) > 0.01 )
error->warning(FLERR,"Warning: non-zero lower Taper-radius cutoff");
@@ -2272,12 +2273,12 @@ void PairReaxCKokkos::operator()(PairReaxComputeMulti2 0 || control->enobondsflag)
+ if (numbonds > 0 || enobondsflag)
e_lp = p_lp2 * d_Delta_lp[i] * inv_expvd2;
const F_FLOAT dElp = p_lp2 * inv_expvd2 + 75.0 * p_lp2 * d_Delta_lp[i] * expvd2 * inv_expvd2*inv_expvd2;
const F_FLOAT CElp = dElp * d_dDelta_lp[i];
- if (numbonds > 0 || control->enobondsflag)
+ if (numbonds > 0 || enobondsflag)
a_CdDelta[i] += CElp;
if (eflag) ev.ereax[0] += e_lp;
@@ -2314,7 +2315,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeMulti2 0 || control->enobondsflag)
+ if (numbonds > 0 || enobondsflag)
e_un = -p_ovun5 * (1.0 - exp_ovun6) * inv_exp_ovun2n * inv_exp_ovun8;
if (eflag) ev.ereax[2] += e_un;
@@ -2334,7 +2335,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeMulti2 0 || control->enobondsflag)
+ if (numbonds > 0 || enobondsflag)
a_CdDelta[i] += CEunder3;
const int j_start = d_bo_first[i];
diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h
index 5175e274a8..5c96d44618 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.h
+++ b/src/KOKKOS/pair_reaxc_kokkos.h
@@ -427,7 +427,7 @@ class PairReaxCKokkos : public PairReaxC {
friend void pair_virial_fdotr_compute(PairReaxCKokkos*);
- int bocnt,hbcnt;
+ int bocnt,hbcnt,enobondsflag;
typedef LR_lookup_table_kk LR_lookup_table_kk_DT;
diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp
index 4ffd2ca7ac..791a52c50c 100644
--- a/src/fix_enforce2d.cpp
+++ b/src/fix_enforce2d.cpp
@@ -38,6 +38,8 @@ FixEnforce2D::FixEnforce2D(LAMMPS *lmp, int narg, char **arg) :
FixEnforce2D::~FixEnforce2D()
{
+ if (copymode) return;
+
delete [] flist;
}
diff --git a/src/fix_enforce2d.h b/src/fix_enforce2d.h
index cdead78f6a..a3f79309dc 100644
--- a/src/fix_enforce2d.h
+++ b/src/fix_enforce2d.h
@@ -36,7 +36,7 @@ class FixEnforce2D : public Fix {
void post_force_respa(int, int, int);
void min_post_force(int);
- private:
+ protected:
int nfixlist;
class Fix **flist;
};
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index 1164de6faa..7d8e6ca395 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -62,7 +62,9 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
IMAGEINT,BOUNDMIN,TIMESTEP,
ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
- COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR};
+ COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
+ EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
+ EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM};
#define LB_FACTOR 1.1
@@ -914,6 +916,17 @@ void ReadRestart::header(int incompatible)
} else if (flag == COMM_VEL) {
comm->ghost_velocity = read_int();
+ } else if (flag == EXTRA_BOND_PER_ATOM) {
+ atom->extra_bond_per_atom = read_int();
+ } else if (flag == EXTRA_ANGLE_PER_ATOM) {
+ atom->extra_angle_per_atom = read_int();
+ } else if (flag == EXTRA_DIHEDRAL_PER_ATOM) {
+ atom->extra_dihedral_per_atom = read_int();
+ } else if (flag == EXTRA_IMPROPER_PER_ATOM) {
+ atom->extra_improper_per_atom = read_int();
+ } else if (flag == EXTRA_SPECIAL_PER_ATOM) {
+ force->special_extra = read_int();
+
} else error->all(FLERR,"Invalid flag in header section of restart file");
flag = read_int();
diff --git a/src/set.cpp b/src/set.cpp
index 0294f93e5d..7eca4e9a9c 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -48,7 +48,7 @@ enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI,
THETA,THETA_RANDOM,ANGMOM,OMEGA,
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
MESO_E,MESO_CV,MESO_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
- SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME};
+ SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME,VX,VY,VZ};
#define BIG INT_MAX
@@ -141,6 +141,27 @@ void Set::command(int narg, char **arg)
set(Z);
iarg += 2;
+ } else if (strcmp(arg[iarg],"vx") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else dvalue = force->numeric(FLERR,arg[iarg+1]);
+ set(VX);
+ iarg += 2;
+
+ } else if (strcmp(arg[iarg],"vy") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else dvalue = force->numeric(FLERR,arg[iarg+1]);
+ set(VY);
+ iarg += 2;
+
+ } else if (strcmp(arg[iarg],"vz") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else dvalue = force->numeric(FLERR,arg[iarg+1]);
+ set(VZ);
+ iarg += 2;
+
} else if (strcmp(arg[iarg],"charge") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
@@ -732,6 +753,9 @@ void Set::set(int keyword)
else if (keyword == X) atom->x[i][0] = dvalue;
else if (keyword == Y) atom->x[i][1] = dvalue;
else if (keyword == Z) atom->x[i][2] = dvalue;
+ else if (keyword == VX) atom->v[i][0] = dvalue;
+ else if (keyword == VY) atom->v[i][1] = dvalue;
+ else if (keyword == VZ) atom->v[i][2] = dvalue;
else if (keyword == CHARGE) atom->q[i] = dvalue;
else if (keyword == MASS) {
if (dvalue <= 0.0) error->one(FLERR,"Invalid mass in set command");
diff --git a/src/version.h b/src/version.h
index 2833430def..90a21631d9 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "29 Jun 2018"
+#define LAMMPS_VERSION "16 Jul 2018"
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index 69b731870d..1bfbb382a8 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -61,7 +61,9 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
IMAGEINT,BOUNDMIN,TIMESTEP,
ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
- COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR};
+ COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
+ EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
+ EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM};
/* ---------------------------------------------------------------------- */
@@ -527,6 +529,12 @@ void WriteRestart::header()
write_double(COMM_CUTOFF,comm->cutghostuser);
write_int(COMM_VEL,comm->ghost_velocity);
+ write_int(EXTRA_BOND_PER_ATOM,atom->extra_bond_per_atom);
+ write_int(EXTRA_ANGLE_PER_ATOM,atom->extra_angle_per_atom);
+ write_int(EXTRA_DIHEDRAL_PER_ATOM,atom->extra_dihedral_per_atom);
+ write_int(EXTRA_IMPROPER_PER_ATOM,atom->extra_improper_per_atom);
+ write_int(EXTRA_SPECIAL_PER_ATOM,force->special_extra);
+
// -1 flag signals end of header
int flag = -1;