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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2958 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-07-02 18:01:55 +00:00
parent cdd4c56296
commit 746690d402
22 changed files with 119 additions and 72 deletions
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2
src/ASPHERE/compute_erotate_asphere.cpp
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@ -71,7 +71,7 @@ void ComputeERotateAsphere::init()
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (shape[type[i]][0] == 0.0)
error->one("Compue erotate/asphere requires extended particles");
error->one("Compute erotate/asphere requires extended particles");
pfactor = 0.5 * force->mvv2e;
calculate_inertia();

2
src/ASPHERE/compute_temp_asphere.cpp
View File

@ -96,7 +96,7 @@ void ComputeTempAsphere::init()
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (shape[type[i]][0] == 0.0)
error->one("Compue temp/asphere requires extended particles");
error->one("Compute temp/asphere requires extended particles");
if (tempbias) {
int i = modify->find_compute(id_bias);

2
src/COLLOID/pair_lubricate.cpp
View File

@ -393,7 +393,7 @@ void PairLubricate::init_style()
if (!atom->quat_flag || !atom->torque_flag || !atom->avec->shape_type)
error->all("Pair lubricate requires atom attributes quat, torque, shape");
if (atom->radius_flag || atom->rmass_flag)
error->all("Pair lubricate cannot be used with atom attributes"
error->all("Pair lubricate cannot be used with atom attributes "
"diameter or rmass");
// insure all particle shapes are finite-size, spherical, and monodisperse

7
src/MOLECULE/fix_bond_swap.cpp
View File

@ -114,7 +114,8 @@ void FixBondSwap::init()
error->all("Must use atom style with molecule IDs with fix bond/swap");
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Temp ID for fix bond/swap does not exist");
if (icompute < 0)
error->all("Temperature ID for fix bond/swap does not exist");
temperature = modify->compute[icompute];
// pair and bonds must be defined
@ -604,11 +605,11 @@ int FixBondSwap::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
error->all("Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != igroup && comm->me == 0)
error->warning("Group for fix_modify temp != fix group");
return 2;

2
src/REAX/fix_reax_bonds.cpp
View File

@ -193,7 +193,7 @@ void FixReaxBonds::OutputReaxBonds(int timestep, FILE *fp)
numbonds = nint(buf[j+1]);
if (numbonds > nsbmax_most) {
char str[128];
sprintf(str,"numbonds > nsbmax_most");
sprintf(str,"Fix reax/bonds numbonds > nsbmax_most");
error->one(str);
}

4
src/compute_heat_flux.cpp
View File

@ -55,7 +55,7 @@ ComputeHeatFlux::ComputeHeatFlux(LAMMPS *lmp, int narg, char **arg) :
strcpy(id_atomPE,arg[3]);
int icompute = modify->find_compute(id_atomPE);
if (icompute < 0) error->all("Could not find compute heat/flux pe/atom ID");
if (icompute < 0) error->all("Could not find compute heat/flux compute ID");
if (modify->compute[icompute]->peatomflag == 0)
error->all("Compute heat/flux compute ID does not compute pe/atom");
@ -83,7 +83,7 @@ void ComputeHeatFlux::init()
int icompute = modify->find_compute(id_atomPE);
if (icompute < 0)
error->all("Pe/atom ID for compute heat/flux does not exist");
error->all("Compute ID for compute heat/flux does not exist");
atomPE = modify->compute[icompute];
pair = force->pair;

8
src/compute_pressure.cpp
View File

@ -56,9 +56,10 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
strcpy(id_temp,arg[3]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find compute pressure temp ID");
if (icompute < 0)
error->all("Could not find compute pressure temperature ID");
if (modify->compute[icompute]->tempflag == 0)
error->all("Compute pressure temp ID does not compute temperature");
error->all("Compute pressure temperature ID does not compute temperature");
// process optional args
@ -117,7 +118,8 @@ void ComputePressure::init()
// fixes could have changed or compute_modify could have changed it
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find compute pressure temp ID");
if (icompute < 0)
error->all("Could not find compute pressure temperature ID");
temperature = modify->compute[icompute];
// detect contributions to virial

8
src/compute_temp_profile.cpp
View File

@ -67,7 +67,7 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[6],"z") == 0) {
if (narg != 8) error->all("Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all("Compute temp/profile command cannot bin z for 2d systems");
error->all("Compute temp/profile cannot bin z for 2d systems");
nbinz = atoi(arg[7]);
} else if (strcmp(arg[6],"xy") == 0) {
if (narg != 9) error->all("Illegal compute temp/profile command");
@ -76,19 +76,19 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[6],"yz") == 0) {
if (narg != 9) error->all("Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all("Compute temp/profile command cannot bin z for 2d systems");
error->all("Compute temp/profile cannot bin z for 2d systems");
nbiny = atoi(arg[7]);
nbinz = atoi(arg[8]);
} else if (strcmp(arg[6],"xz") == 0) {
if (narg != 9) error->all("Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all("Compute temp/profile command cannot bin z for 2d systems");
error->all("Compute temp/profile cannot bin z for 2d systems");
nbinx = atoi(arg[7]);
nbinz = atoi(arg[8]);
} else if (strcmp(arg[6],"xyz") == 0) {
if (narg != 10) error->all("Illegal compute temp/profile command");
if (domain->dimension == 2)
error->all("Compute temp/profile command cannot bin z for 2d systems");
error->all("Compute temp/profile cannot bin z for 2d systems");
nbinx = atoi(arg[7]);
nbiny = atoi(arg[8]);
nbinz = atoi(arg[9]);

25
src/fix_box_relax.cpp
View File

@ -1,4 +1,4 @@
/* ----------------------------------------------------------------------
,/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
@ -117,18 +117,18 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (press_couple == XY && (p_flag[0] == 0 || p_flag[1] == 0))
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (press_couple == YZ && (p_flag[1] == 0 || p_flag[2] == 0))
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (press_couple == XZ && (p_flag[0] == 0 || p_flag[2] == 0))
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (press_couple == XY && p_target[0] != p_target[1])
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (press_couple == YZ && p_target[1] != p_target[2])
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (press_couple == XZ && p_target[0] != p_target[2])
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (p_flag[0] && domain->xperiodic == 0)
error->all("Cannot use fix box/relax on a non-periodic dimension");
@ -211,11 +211,12 @@ void FixBoxRelax::init()
// set temperature and pressure ptrs
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Temp ID for fix box/relax does not exist");
if (icompute < 0)
error->all("Temperature ID for fix box/relax does not exist");
temperature = modify->compute[icompute];
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Press ID for fix box/relax does not exist");
if (icompute < 0) error->all("Pressure ID for fix box/relax does not exist");
pressure = modify->compute[icompute];
// initial box dimensions
@ -458,15 +459,15 @@ int FixBoxRelax::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
error->all("Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for fix modify is not for group all");
// reset id_temp of pressure to new temp ID
// reset id_temp of pressure to new temperature ID
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Pressure ID for fix modify does not exist");

4
src/fix_langevin.cpp
View File

@ -283,11 +283,11 @@ int FixLangevin::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
error->all("Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != igroup && comm->me == 0)
error->warning("Group for fix_modify temp != fix group");
return 2;

16
src/fix_nph.cpp
View File

@ -262,11 +262,11 @@ void FixNPH::init()
// set temperature and pressure ptrs
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Temp ID for fix nph does not exist");
if (icompute < 0) error->all("Temperature ID for fix nph does not exist");
temperature = modify->compute[icompute];
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Press ID for fix nph does not exist");
if (icompute < 0) error->all("Pressure ID for fix nph does not exist");
pressure = modify->compute[icompute];
// set timesteps and frequencies
@ -808,18 +808,18 @@ int FixNPH::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
error->all("Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for NPH is not for group all");
// reset id_temp of pressure to new temp ID
// reset id_temp of pressure to new temperature ID
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Press ID for fix npt does not exist");
if (icompute < 0) error->all("Pressure ID for fix npt does not exist");
modify->compute[icompute]->reset_extra_compute(id_temp);
return 2;
@ -836,11 +836,11 @@ int FixNPH::modify_param(int narg, char **arg)
strcpy(id_press,arg[1]);
int icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Could not find fix_modify press ID");
if (icompute < 0) error->all("Could not find fix_modify pressure ID");
pressure = modify->compute[icompute];
if (pressure->pressflag == 0)
error->all("Fix_modify press ID does not compute pressure");
error->all("Fix_modify pressure ID does not compute pressure");
return 2;
}
return 0;

10
src/fix_npt.cpp
View File

@ -274,14 +274,14 @@ void FixNPT::init()
// set temperature and pressure ptrs
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Temp ID for fix npt does not exist");
if (icompute < 0) error->all("Temperature ID for fix npt does not exist");
temperature = modify->compute[icompute];
if (temperature->tempbias) which = BIAS;
else which = NOBIAS;
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Press ID for fix npt does not exist");
if (icompute < 0) error->all("Pressure ID for fix npt does not exist");
pressure = modify->compute[icompute];
// set timesteps and frequencies
@ -949,15 +949,15 @@ int FixNPT::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
error->all("Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for fix modify is not for group all");
// reset id_temp of pressure to new temp ID
// reset id_temp of pressure to new temperature ID
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Pressure ID for fix modify does not exist");

6
src/fix_nvt.cpp
View File

@ -118,7 +118,7 @@ int FixNVT::setmask()
void FixNVT::init()
{
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Temp ID for fix nvt does not exist");
if (icompute < 0) error->all("Temperature ID for fix nvt does not exist");
temperature = modify->compute[icompute];
if (temperature->tempbias) which = BIAS;
@ -510,11 +510,11 @@ int FixNVT::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
error->all("Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != igroup && comm->me == 0)
error->warning("Group for fix_modify temp != fix group");
return 2;

16
src/fix_press_berendsen.cpp
View File

@ -248,7 +248,7 @@ void FixPressBerendsen::init()
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all("Temp ID for fix press/berendsen does not exist");
error->all("Temperature ID for fix press/berendsen does not exist");
temperature = modify->compute[icompute];
if (temperature->tempbias) which = BIAS;
@ -256,7 +256,7 @@ void FixPressBerendsen::init()
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all("Press ID for fix press/berendsen does not exist");
error->all("Pressure ID for fix press/berendsen does not exist");
pressure = modify->compute[icompute];
// Kspace setting
@ -430,19 +430,19 @@ int FixPressBerendsen::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
error->all("Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for NPT is not for group all");
// reset id_temp of pressure to new temp ID
// reset id_temp of pressure to new temperature ID
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all("Press ID for fix press/berendsen does not exist");
error->all("Pressure ID for fix press/berendsen does not exist");
modify->compute[icompute]->reset_extra_compute(id_temp);
return 2;
@ -459,11 +459,11 @@ int FixPressBerendsen::modify_param(int narg, char **arg)
strcpy(id_press,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all("Could not find fix_modify press ID");
if (icompute < 0) error->all("Could not find fix_modify pressure ID");
pressure = modify->compute[icompute];
if (pressure->pressflag == 0)
error->all("Fix_modify press ID does not compute pressure");
error->all("Fix_modify pressure ID does not compute pressure");
return 2;
}
return 0;

6
src/fix_temp_berendsen.cpp
View File

@ -89,7 +89,7 @@ void FixTempBerendsen::init()
{
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all("Temp ID for fix temp/berendsen does not exist");
error->all("Temperature ID for fix temp/berendsen does not exist");
temperature = modify->compute[icompute];
if (temperature->tempbias) which = BIAS;
@ -153,11 +153,11 @@ int FixTempBerendsen::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
error->all("Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != igroup && comm->me == 0)
error->warning("Group for fix_modify temp != fix group");
return 2;

7
src/fix_temp_rescale.cpp
View File

@ -93,7 +93,8 @@ int FixTempRescale::setmask()
void FixTempRescale::init()
{
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Temp ID for fix temp/rescale does not exist");
if (icompute < 0)
error->all("Temperature ID for fix temp/rescale does not exist");
temperature = modify->compute[icompute];
if (temperature->tempbias) which = BIAS;
@ -167,11 +168,11 @@ int FixTempRescale::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
error->all("Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != igroup && comm->me == 0)
error->warning("Group for fix_modify temp != fix group");
return 2;

4
src/fix_ttm.cpp
View File

@ -87,7 +87,7 @@ FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
// error check
if (seed <= 0) error->all("Fix ttm seed must be >= 0");
if (seed <= 0) error->all("Invalid random number seed in fix ttm command");
if (electronic_specific_heat <= 0.0)
error->all("Fix ttm electronic_specific_heat must be > 0.0");
if (electronic_density <= 0.0)
@ -261,7 +261,7 @@ void FixTTM::post_force(int vflag)
while (iznode < 0) iznode += nznodes;
if (T_electron[ixnode][iynode][iznode] < 0)
error->all("Electronic temperature dropped to below zero");
error->all("Electronic temperature dropped below zero");
double tsqrt = sqrt(T_electron[ixnode][iynode][iznode]);

2
src/group.cpp
View File

@ -94,7 +94,7 @@ void Group::assign(int narg, char **arg)
if (strcmp(arg[1],"delete") == 0) {
int igroup = find(arg[0]);
if (igroup == -1) error->all("Could not find delete group ID");
if (igroup == -1) error->all("Could not find group delete group ID");
if (igroup == 0) error->all("Cannot delete group all");
for (i = 0; i < modify->nfix; i++)
if (modify->fix[i]->igroup == igroup)

20
src/style_meam.h
View File

@ -0,0 +1,20 @@
/* ----------------------------------------------------------------------
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 PairInclude
#include "pair_meam.h"
#endif
#ifdef PairClass
PairStyle(meam,PairMEAM)
#endif

20
src/style_poems.h
View File

@ -0,0 +1,20 @@
/* ----------------------------------------------------------------------
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 FixInclude
#include "fix_poems.h"
#endif
#ifdef FixClass
FixStyle(poems,FixPOEMS)
#endif

16
src/thermo.cpp
View File

@ -372,23 +372,25 @@ void Thermo::modify_params(int narg, char **arg)
strcpy(id_compute[index_temp],arg[iarg+1]);
int icompute = modify->find_compute(arg[iarg+1]);
if (icompute < 0) error->all("Could not find thermo_modify temp ID");
if (icompute < 0)
error->all("Could not find thermo_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Thermo_modify temp ID does not compute temperature");
error->all("Thermo_modify temperature ID does not "
"compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for thermo pressure is not for group all");
// reset id_temp of pressure to new temp ID
// reset id_temp of pressure to new temperature ID
// either pressure currently being used by thermo or "thermo_press"
if (index_press_scalar >= 0) {
icompute = modify->find_compute(id_compute[index_press_scalar]);
if (icompute < 0) error->all("Press ID for thermo does not exist");
if (icompute < 0) error->all("Pressure ID for thermo does not exist");
} else if (index_press_vector >= 0) {
icompute = modify->find_compute(id_compute[index_press_vector]);
if (icompute < 0) error->all("Press ID for thermo does not exist");
if (icompute < 0) error->all("Pressure ID for thermo does not exist");
} else icompute = modify->find_compute((char *) "thermo_press");
modify->compute[icompute]->reset_extra_compute(arg[iarg+1]);
@ -414,11 +416,11 @@ void Thermo::modify_params(int narg, char **arg)
}
int icompute = modify->find_compute(arg[iarg+1]);
if (icompute < 0) error->all("Could not find thermo_modify press ID");
if (icompute < 0) error->all("Could not find thermo_modify pressure ID");
pressure = modify->compute[icompute];
if (pressure->pressflag == 0)
error->all("Thermo_modify press ID does not compute pressure");
error->all("Thermo_modify pressure ID does not compute pressure");
iarg += 2;

4
src/velocity.cpp
View File

@ -626,10 +626,10 @@ void Velocity::options(int narg, char **arg)
for (icompute = 0; icompute < modify->ncompute; icompute++)
if (strcmp(arg[iarg+1],modify->compute[icompute]->id) == 0) break;
if (icompute == modify->ncompute)
error->all("Could not find velocity temp ID");
error->all("Could not find velocity temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Velocity temp ID does not compute temperature");
error->all("Velocity temperature ID does not compute temperature");
iarg += 2;
} else if (strcmp(arg[iarg],"loop") == 0) {
if (iarg+2 > narg) error->all("Illegal velocity command");