ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14589 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2016-02-15 15:26:57 +00:00
parent ce579ea42e
commit 70aa37e4c8
106 changed files with 335 additions and 596 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
src/ASPHERE/compute_temp_asphere.h
View File

@ -86,6 +86,7 @@ compute.
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

3
src/ASPHERE/pair_line_lj.h
View File

@ -81,6 +81,7 @@ Self-explanatory.
E: All pair coeffs are not set
UNDOCUMENTED
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
*/

5
src/BODY/body_nparticle.h
View File

@ -75,9 +75,4 @@ E: Insufficient Jacobi rotations for body nparticle
Eigensolve for rigid body was not sufficiently accurate.
U: Invalid format in Bodies section of data file
The specified number of integer or floating point values does not
appear.
*/

2
src/COMPRESS/dump_atom_gz.h
View File

@ -52,6 +52,6 @@ The dump atom/gz output file name must have a .gz suffix.
E: Cannot open dump file
UNDOCUMENTED
Self-explanatory.
*/

2
src/COMPRESS/dump_cfg_gz.h
View File

@ -52,6 +52,6 @@ The dump cfg/gz output file name must have a .gz suffix.
E: Cannot open dump file
UNDOCUMENTED
Self-explanatory.
*/

2
src/COMPRESS/dump_custom_gz.h
View File

@ -52,6 +52,6 @@ The dump custom/gz output file name must have a .gz suffix.
E: Cannot open dump file
UNDOCUMENTED
Self-explanatory.
*/

2
src/COMPRESS/dump_xyz_gz.h
View File

@ -52,6 +52,6 @@ The dump xyz/gz output file name must have a .gz suffix.
E: Cannot open dump file
UNDOCUMENTED
Self-explanatory.
*/

3
src/CORESHELL/compute_temp_cs.h
View File

@ -103,6 +103,7 @@ Could not find or more atoms in the bond pairs.
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

5
src/GPU/pair_eam_alloy_gpu.h
View File

@ -58,11 +58,12 @@ public:
E: Insufficient memory on accelerator
UNDOCUMENTED
There is insufficient memory on one of the devices specified for the gpu
package
E: Cannot use newton pair with eam/alloy/gpu pair style
UNDOCUMENTED
Self-explanatory.
E: Incorrect args for pair coefficients

5
src/GPU/pair_eam_fs_gpu.h
View File

@ -58,11 +58,12 @@ public:
E: Insufficient memory on accelerator
UNDOCUMENTED
There is insufficient memory on one of the devices specified for the gpu
package
E: Cannot use newton pair with eam/fs/gpu pair style
UNDOCUMENTED
Self-explanatory.
E: Incorrect args for pair coefficients

4
src/GPU/pair_lj_cubic_gpu.h
View File

@ -53,10 +53,6 @@ package
E: Cannot use newton pair with lj/cubic/gpu pair style
UNDOCUMENTED
U: Cannot use newton pair with lj/cut/gpu pair style
Self-explanatory.
*/

2
src/GPU/pair_tersoff_gpu.h
View File

@ -56,7 +56,7 @@ package
E: Pair style tersoff/gpu requires atom IDs
UNDOCUMENTED
This is a requirement to use the tersoff/gpu potential.
E: Pair style tersoff/gpu requires newton pair off

6
src/GPU/pair_zbl_gpu.h
View File

@ -53,10 +53,6 @@ package
E: Cannot use newton pair with zbl/gpu pair style
UNDOCUMENTED
U: Cannot use newton pair with gauss/gpu pair style
Self-explanatory.
Self-explantory.
*/

2
src/GRANULAR/pair_gran_hooke_history.cpp
View File

@ -394,7 +394,7 @@ void PairGranHookeHistory::init_style()
// error and warning checks
if (!atom->radius_flag || !atom->rmass_flag)
error->all(FLERR,"Pair granular requires atom atrributes radius, rmass");
error->all(FLERR,"Pair granular requires atom atributes radius, rmass");
if (comm->ghost_velocity == 0)
error->all(FLERR,"Pair granular requires ghost atoms store velocity");

9
src/GRANULAR/pair_gran_hooke_history.h
View File

@ -85,7 +85,7 @@ Self-explanatory. Check the input script or data file.
E: Pair granular requires atom atrributes radius, rmass
UNDOCUMENTED
The atom style defined does not have these attributes.
E: Pair granular requires ghost atoms store velocity
@ -98,10 +98,7 @@ granular styles with history.
E: Could not find pair fix ID
UNDOCUMENTED
U: Pair granular requires atom style sphere
Self-explanatory.
A fix is created internally by the pair style to store shear
history information. You cannot delete it.
*/

2
src/KOKKOS/atom_kokkos.h
View File

@ -112,6 +112,6 @@ class SortFunctor {
E: KOKKOS package requires a kokkos enabled atom_style
UNDOCUMENTED
Self-explanatory.
*/

12
src/KOKKOS/atom_vec_full_kokkos.cpp
View File

@ -764,11 +764,8 @@ struct AtomVecFullKokkos_PackBorder {
union ubuf {
double d;
int64_t i;
KOKKOS_INLINE_FUNCTION
ubuf(double arg) : d(arg) {}
KOKKOS_INLINE_FUNCTION
ubuf(int64_t arg) : i(arg) {}
KOKKOS_INLINE_FUNCTION
ubuf(int arg) : i(arg) {}
};
@ -1033,11 +1030,8 @@ struct AtomVecFullKokkos_UnpackBorder {
union ubuf {
double d;
int64_t i;
KOKKOS_INLINE_FUNCTION
ubuf(double arg) : d(arg) {}
KOKKOS_INLINE_FUNCTION
ubuf(int64_t arg) : i(arg) {}
KOKKOS_INLINE_FUNCTION
ubuf(int arg) : i(arg) {}
};
@ -1183,11 +1177,8 @@ struct AtomVecFullKokkos_PackExchangeFunctor {
union ubuf {
double d;
int64_t i;
KOKKOS_INLINE_FUNCTION
ubuf(double arg) : d(arg) {}
KOKKOS_INLINE_FUNCTION
ubuf(int64_t arg) : i(arg) {}
KOKKOS_INLINE_FUNCTION
ubuf(int arg) : i(arg) {}
};
@ -1536,11 +1527,8 @@ struct AtomVecFullKokkos_UnpackExchangeFunctor {
union ubuf {
double d;
int64_t i;
KOKKOS_INLINE_FUNCTION
ubuf(double arg) : d(arg) {}
KOKKOS_INLINE_FUNCTION
ubuf(int64_t arg) : i(arg) {}
KOKKOS_INLINE_FUNCTION
ubuf(int arg) : i(arg) {}
};

9
src/KOKKOS/compute_temp_kokkos.h
View File

@ -100,12 +100,7 @@ class ComputeTempKokkos : public ComputeTemp {
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
U: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

6
src/KOKKOS/dihedral_opls_kokkos.h
View File

@ -13,9 +13,9 @@
#ifdef DIHEDRAL_CLASS
DihedralStyle(opls/kk,DihedralOPLSKokkos<LMPDeviceType>)
DihedralStyle(opls/kk/device,DihedralOPLSKokkos<LMPDeviceType>)
DihedralStyle(opls/kk/host,DihedralOPLSKokkos<LMPHostType>)
DihedralStyle(charmm/kk,DihedralOPLSKokkos<LMPDeviceType>)
DihedralStyle(charmm/kk/device,DihedralOPLSKokkos<LMPDeviceType>)
DihedralStyle(charmm/kk/host,DihedralOPLSKokkos<LMPHostType>)
#else

2
src/KOKKOS/domain_kokkos.h
View File

@ -65,6 +65,6 @@ class DomainKokkos : public Domain {
E: Illegal simulation box
UNDOCUMENTED
The lower bound of the simulation box is greater than the upper bound.
*/

57
src/KOKKOS/fix_deform_kokkos.h
View File

@ -46,63 +46,6 @@ class FixDeformKokkos : public FixDeform {
E: Cannot (yet) use rigid bodies with fix deform and Kokkos
UNDOCUMENTED
U: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
U: Fix deform tilt factors require triclinic box
Cannot deform the tilt factors of a simulation box unless it
is a triclinic (non-orthogonal) box.
U: Cannot use fix deform on a shrink-wrapped boundary
The x, y, z options cannot be applied to shrink-wrapped
dimensions.
U: Cannot use fix deform tilt on a shrink-wrapped 2nd dim
This is because the shrink-wrapping will change the value
of the strain implied by the tilt factor.
U: Fix deform volume setting is invalid
Cannot use volume style unless other dimensions are being controlled.
U: More than one fix deform
Only one fix deform can be defined at a time.
U: Variable name for fix deform does not exist
Self-explantory.
U: Variable for fix deform is invalid style
The variable must be an equal-style variable.
U: Final box dimension due to fix deform is < 0.0
Self-explanatory.
U: Cannot use fix deform trate on a box with zero tilt
The trate style alters the current strain.
U: Fix deform cannot use yz variable with xy
The yz setting cannot be a variable if xy deformation is also
specified. This is because LAMMPS cannot determine if the yz setting
will induce a box flip which would be invalid if xy is also changing.
U: Fix deform is changing yz too much with xy
When both yz and xy are changing, it induces changes in xz if the
box must flip from one tilt extreme to another. Thus it is not
allowed for yz to grow so much that a flip is induced.
*/

5
src/KOKKOS/fix_nh_kokkos.h
View File

@ -85,10 +85,11 @@ class FixNHKokkos : public FixNH {
E: Cannot (yet) use rigid bodies with fix nh and Kokkos
UNDOCUMENTED
Self-explanatory.
E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state
UNDOCUMENTED
Self-explanatory. The change in the box tilt is too extreme
on a short timescale.
*/

4
src/KOKKOS/fix_nph_kokkos.h
View File

@ -42,10 +42,10 @@ class FixNPHKokkos : public FixNHKokkos<DeviceType> {
E: Temperature control can not be used with fix nph
UNDOCUMENTED
Self-explanatory.
E: Pressure control must be used with fix nph
UNDOCUMENTED
Self-explanatory.
*/

4
src/KOKKOS/fix_npt_kokkos.h
View File

@ -42,10 +42,10 @@ class FixNPTKokkos : public FixNHKokkos<DeviceType> {
E: Temperature control must be used with fix npt
UNDOCUMENTED
Self-explanatory.
E: Pressure control must be used with fix npt
UNDOCUMENTED
Self-explanatory.
*/

4
src/KOKKOS/fix_nvt_kokkos.h
View File

@ -43,10 +43,10 @@ class FixNVTKokkos : public FixNHKokkos<DeviceType> {
E: Temperature control must be used with fix nvt
UNDOCUMENTED
Self-explanatory.
E: Pressure control can not be used with fix nvt
UNDOCUMENTED
Self-explanatory.
*/

2
src/KOKKOS/kokkos.h
View File

@ -57,7 +57,7 @@ One or more GPUs must be used when Kokkos is compiled for CUDA.
E: Must use Kokkos half/thread or full neighbor list with threads or GPUs
Using Kokkos half neighbor list with threading is not allowed.
Using Kokkos half-neighbor lists with threading is not allowed.
E: Illegal ... command

8
src/KOKKOS/pair_buck_coul_cut_kokkos.h
View File

@ -133,14 +133,16 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with buck/coul/cut/kk
UNDOCUMENTED
Self-explanatory.
*/

8
src/KOKKOS/pair_buck_coul_long_kokkos.h
View File

@ -149,14 +149,16 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with buck/coul/long/kk
UNDOCUMENTED
Self-explanatory.
*/

8
src/KOKKOS/pair_coul_debye_kokkos.h
View File

@ -134,14 +134,16 @@ class PairCoulDebyeKokkos : public PairCoulDebye {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with coul/debye/kk
UNDOCUMENTED
Self-explanatory.
*/

8
src/KOKKOS/pair_coul_long_kokkos.h
View File

@ -153,14 +153,16 @@ class PairCoulLongKokkos : public PairCoulLong {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with buck/coul/long/kk
UNDOCUMENTED
Self-explanatory.
*/

12
src/KOKKOS/pair_eam_alloy_kokkos.h
View File

@ -178,22 +178,24 @@ class PairEAMAlloyKokkos : public PairEAM {
E: Cannot use chosen neighbor list style with pair eam/kk/alloy
That style is not supported by Kokkos.
Self-explanatory.
E: Incorrect args for pair coefficients
UNDOCUMENTED
Self-explanatory. Check the input script or data file.
E: No matching element in EAM potential file
UNDOCUMENTED
The EAM potential file does not contain elements that match the
requested elements.
E: Cannot open EAM potential file %s
UNDOCUMENTED
The specified EAM potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect element names in EAM potential file
UNDOCUMENTED
The element names in the EAM file do not match those requested.
*/

12
src/KOKKOS/pair_eam_fs_kokkos.h
View File

@ -178,22 +178,24 @@ class PairEAMFSKokkos : public PairEAM {
E: Cannot use chosen neighbor list style with pair eam/kk/fs
That style is not supported by Kokkos.
Self-explanatory.
E: Incorrect args for pair coefficients
UNDOCUMENTED
Self-explanatory. Check the input script or data file.
E: No matching element in EAM potential file
UNDOCUMENTED
The EAM potential file does not contain elements that match the
requested elements.
E: Cannot open EAM potential file %s
UNDOCUMENTED
The specified EAM potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect element names in EAM potential file
UNDOCUMENTED
The element names in the EAM file do not match those requested.
*/

8
src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
View File

@ -150,14 +150,16 @@ class PairLJCharmmCoulCharmmImplicitKokkos : public PairLJCharmmCoulCharmmImplic
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/charmm/coul/charmm/implicit/kk
UNDOCUMENTED
Self-explanatory.
*/

8
src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
View File

@ -150,14 +150,16 @@ class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/charmm/coul/charmm/kk
UNDOCUMENTED
Self-explanatory.
*/

4
src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
View File

@ -149,10 +149,10 @@ class PairLJCharmmCoulLongKokkos : public PairLJCharmmCoulLong {
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/charmm/coul/long/kk
UNDOCUMENTED
Self-explanatory.
*/

8
src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
View File

@ -129,14 +129,16 @@ class PairLJClass2CoulCutKokkos : public PairLJClass2CoulCut {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/class2/coul/cut/kk
UNDOCUMENTED
Self-explanatory.
*/

8
src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
View File

@ -146,14 +146,16 @@ class PairLJClass2CoulLongKokkos : public PairLJClass2CoulLong {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/class2/coul/long/kk
UNDOCUMENTED
Self-explanatory.
*/

8
src/KOKKOS/pair_lj_class2_kokkos.h
View File

@ -123,14 +123,16 @@ class PairLJClass2Kokkos : public PairLJClass2 {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/class2/kk
UNDOCUMENTED
Self-explanatory.
*/

8
src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
View File

@ -130,14 +130,16 @@ class PairLJCutCoulDebyeKokkos : public PairLJCutCoulDebye {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/cut/coul/debye/kk
UNDOCUMENTED
Self-explanatory.
*/

4
src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
View File

@ -129,10 +129,10 @@ class PairLJCutCoulDSFKokkos : public PairLJCutCoulDSF {
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/cut/coul/cut/kk
UNDOCUMENTED
Self-explanatory.
*/

8
src/KOKKOS/pair_lj_expand_kokkos.h
View File

@ -124,14 +124,16 @@ class PairLJExpandKokkos : public PairLJExpand {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/expand/kk
UNDOCUMENTED
Self-explanatory.
*/

8
src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
View File

@ -150,14 +150,16 @@ class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/gromacs/coul/gromacs/kk
UNDOCUMENTED
Self-explanatory.
*/

8
src/KOKKOS/pair_lj_gromacs_kokkos.h
View File

@ -152,14 +152,16 @@ class PairLJGromacsKokkos : public PairLJGromacs {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
UNDOCUMENTED
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/gromacs/kk
UNDOCUMENTED
Self-explanatory.
*/

2
src/KOKKOS/pair_sw_kokkos.h
View File

@ -149,6 +149,6 @@ class PairSWKokkos : public PairSW {
E: Cannot use chosen neighbor list style with pair sw/kk
UNDOCUMENTED
Self-explanatory.
*/

2
src/KOKKOS/pair_tersoff_kokkos.h
View File

@ -219,6 +219,6 @@ class PairTersoffKokkos : public PairTersoff {
E: Cannot use chosen neighbor list style with tersoff/kk
UNDOCUMENTED
Self-explanatory.
*/

2
src/KOKKOS/pair_tersoff_mod_kokkos.h
View File

@ -219,6 +219,6 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
E: Cannot use chosen neighbor list style with tersoff/kk
UNDOCUMENTED
Self-explanatory.
*/

4
src/KOKKOS/pair_tersoff_zbl_kokkos.h
View File

@ -230,10 +230,10 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
E: Pair tersoff/zbl/kk requires metal or real units
UNDOCUMENTED
This is a current restriction of this pair potential.
E: Cannot use chosen neighbor list style with tersoff/zbl/kk
UNDOCUMENTED
Self-explanatory.
*/

2
src/MANYBODY/pair_bop.h
View File

@ -284,6 +284,6 @@ path and name are correct.
E: Incorrect table format check for element types
UNDOCUMENTED
Self-explanatory.
*/

2
src/MANYBODY/pair_polymorphic.cpp
View File

@ -764,7 +764,7 @@ void PairPolymorphic::setup_params()
// for debugging, call write_tables() to check the tabular functions
// if (comm->me == 0) {
// write_tables(51);
// error->all(FLERR,"Test potential tables");
// error->Xall(FLERR,"Test potential tables");
// }
}

25
src/MANYBODY/pair_polymorphic.h
View File

@ -322,38 +322,39 @@ class PairPolymorphic : public Pair {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
UNDOCUMENTED
Self-explanatory. Check the input script or data file.
E: Pair style polymorphic requires atom IDs
UNDOCUMENTED
This is a requirement to use the polymorphic potential.
E: Pair style polymorphic requires newton pair on
UNDOCUMENTED
See the newton command. This is a restriction to use the polymorphic
potential.
E: All pair coeffs are not set
UNDOCUMENTED
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Cannot open polymorphic potential file %s
UNDOCUMENTED
The specified polymorphic potential file cannot be opened. Check that
the path and name are correct.
E: Incorrect number of elements in potential file
UNDOCUMENTED
Self-explanatory.
E: Element not defined in potential file
UNDOCUMENTED
E: Test potential tables
UNDOCUMENTED
The specified element is not in the potential file.
*/

2
src/MC/fix_atom_swap.h
View File

@ -135,7 +135,7 @@ Self-explanatory.
E: All atoms of a swapped type must have same charge.
UNDOCUMENTED
Self-explanatory.
E: Cannot do atom/swap on atoms in atom_modify first group

16
src/MC/fix_gcmc.h
View File

@ -180,7 +180,7 @@ Self-explanatory.
E: Fix gcmc molecule has charges, but atom style does not
UNDOCUMENTED
Self-explanatory.
E: Fix gcmc molecule template ID must be same as atom_style template ID
@ -189,7 +189,7 @@ not in that template.
E: Fix gcmc atom has charge, but atom style does not
UNDOCUMENTED
Self-explanatory.
E: Cannot use fix gcmc shake and not molecule
@ -267,15 +267,16 @@ than or equal to zero.
E: Cannot do GCMC on atoms in atom_modify first group
UNDOCUMENTED
This is a restriction due to the way atoms are organized in a list to
enable the atom_modify first command.
E: Could not find specified fix gcmc group ID
UNDOCUMENTED
Self-explanatory.
E: Fix gcmc put atom outside box
UNDOCUMENTED
This should not normally happen. Contact the developers.
E: Fix gcmc ran out of available molecule IDs
@ -289,9 +290,4 @@ E: Too many total atoms
See the setting for bigint in the src/lmptype.h file.
U: Cannot do gcmc on atoms in atom_modify first group
This is a restriction due to the way atoms are organized in a list to
enable the atom_modify first command.
*/

4
src/MISC/fix_deposit.h
View File

@ -155,7 +155,9 @@ Self-explanatory.
W: Fix deposit near setting < possible overlap separation %g
UNDOCUMENTED
This test is performed for finite size particles with a diameter, not
for point particles. The near setting is smaller than the particle
diameter which can lead to overlaps.
W: Particle deposition was unsuccessful

10
src/RIGID/fix_rigid_small.h
View File

@ -258,7 +258,8 @@ incorrect.
W: Cannot count rigid body degrees-of-freedom before bodies are fully initialized
UNDOCUMENTED
This means the temperature associated with the rigid bodies may be
incorrect on this timestep.
W: Computing temperature of portions of rigid bodies
@ -273,7 +274,7 @@ Image flags for non-periodic dimensions should not be set.
E: One or more rigid bodies are a single particle
UNDOCUMENTED
Self-explanatory.
E: Inconsistent use of finite-size particles by molecule template molecules
@ -320,9 +321,4 @@ cutoff command to insure ghost atoms are acquired from far enough away
to encompass the max distance printed when the fix rigid/small command
was invoked.
U: Cannot count rigid body degrees-of-freedom before bodies are fully initialized h
This means the temperature associated with the rigid bodies may be
incorrect on this timestep.
*/

34
src/atom.h
View File

@ -362,27 +362,29 @@ Self-explanatory.
E: One or more Atom IDs is negative
UNDOCUMENTED
Atom IDs must be positive integers.
E: One or more atom IDs is too big
UNDOCUMENTED
The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
setting in your Makefile. See Section_start 2.2 of the manual for
more details.
E: One or more atom IDs is zero
UNDOCUMENTED
Either all atoms IDs must be zero or none of them.
E: Non-zero atom IDs with atom_modify id = no
UNDOCUMENTED
Self-explanatory.
E: All atom IDs = 0 but atom_modify id = yes
UNDOCUMENTED
Self-explanatory.
E: Duplicate atom IDs exist
UNDOCUMENTED
Self-explanatory.
E: New atom IDs exceed maximum allowed ID
@ -395,7 +397,7 @@ the atom style.
E: Invalid atom type in Atoms section of data file
UNDOCUMENTED
Atom types can be no larger than defined Ntypes.
E: Incorrect velocity format in data file
@ -507,22 +509,4 @@ E: Too many atom sorting bins
This is likely due to an immense simulation box that has blown up
to a large size.
U: Atom ID is negative
Self-explanatory.
U: Atom ID is too big
The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
setting in your Makefile. See Section_start 2.2 of the manual for
more details.
U: Atom ID is zero
Either all atoms IDs must be zero or none of them.
U: Not all atom IDs are 0
Either all atoms IDs must be zero or none of them.
*/

2
src/atom_vec_body.h
View File

@ -151,6 +151,6 @@ Self-explanatory.
E: Assigning quat to non-body atom
UNDOCUMENTED
Self-explanatory.
*/

4
src/comm.cpp
View File

@ -265,7 +265,7 @@ void Comm::modify_params(int narg, char **arg)
} else if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
if (mode == MULTI)
error->all(FLERR,"Use cutoff/multi flag to set cutoff in multi mode");
error->all(FLERR,"Use cutoff/multi keyword to set cutoff in multi mode");
cutghostuser = force->numeric(FLERR,arg[iarg+1]);
if (cutghostuser < 0.0)
error->all(FLERR,"Invalid cutoff in comm_modify command");
@ -274,7 +274,7 @@ void Comm::modify_params(int narg, char **arg)
int i,nlo,nhi;
double cut;
if (mode == SINGLE)
error->all(FLERR,"Use cutoff flag to set cutoff in single mode");
error->all(FLERR,"Use cutoff keyword to set cutoff in single mode");
if (domain->box_exist == 0)
error->all(FLERR,
"Cannot set cutoff/multi before simulation box is defined");

10
src/comm.h
View File

@ -163,21 +163,21 @@ E: Comm_modify group != atom_modify first group
Self-explanatory.
E: Use cutoff/multi flag to set cutoff in multi mode
E: Use cutoff/multi keyword to set cutoff in multi mode
UNDOCUMENTED
Mode is multi so cutoff keyword cannot be used.
E: Invalid cutoff in comm_modify command
Specified cutoff must be >= 0.0.
E: Use cutoff flag to set cutoff in single mode
E: Use cutoff keyword to set cutoff in single mode
UNDOCUMENTED
Mode is single so cutoff/multi keyword cannot be used.
E: Cannot set cutoff/multi before simulation box is defined
UNDOCUMENTED
Self-explanatory.
E: Specified processors != physical processors

10
src/compute_chunk_atom.h
View File

@ -155,15 +155,15 @@ That discard option only applies to the binning styles.
E: Compute chunk/atom sphere z origin must be 0.0 for 2d
UNDOCUMENTED
Self-explanatory.
E: Compute chunk/atom cylinder axis must be z for 2d
UNDOCUMENTED
Self-explanatory.
E: Compute ID for compute chunk /atom does not exist
UNDOCUMENTED
Self-explanatory.
E: Compute chunk/atom compute does not calculate per-atom values
@ -248,11 +248,11 @@ The lo/hi values are inconsistent.
E: Compute chunk/atom bin/sphere radius is too large for periodic box
UNDOCUMENTED
Radius cannot be bigger than 1/2 of any periodic dimention.
E: Compute chunk/atom bin/cylinder radius is too large for periodic box
UNDOCUMENTED
Radius cannot be bigger than 1/2 of a non-axis periodic dimention.
E: Cannot use compute chunk/atom bin z for 2d model

2
src/compute_hexorder_atom.h
View File

@ -66,7 +66,7 @@ Self-explantory.
E: Compute hexorder/atom cutoff is longer than pairwise cutoff
UNDOCUMENTED
Cannot compute order parameter beyond cutoff.
W: More than one compute hexorder/atom

2
src/compute_msd_chunk.h
View File

@ -78,7 +78,7 @@ The style of the specified compute is not chunk/atom.
E: Could not find compute msd/chunk fix ID
UNDOCUMENTED
The compute creates an internal fix, which has been deleted.
E: Compute msd/chunk nchunk is not static

2
src/compute_orientorder_atom.h
View File

@ -75,7 +75,7 @@ Self-explantory.
E: Compute orientorder/atom cutoff is longer than pairwise cutoff
UNDOCUMENTED
Cannot compute order parameter beyond cutoff.
W: More than one compute orientorder/atom

3
src/compute_temp.h
View File

@ -54,6 +54,7 @@ command-line option when running LAMMPS to see the offending line.
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

3
src/compute_temp_chunk.h
View File

@ -108,6 +108,7 @@ The style of the specified compute is not chunk/atom.
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

3
src/compute_temp_com.h
View File

@ -60,6 +60,7 @@ command-line option when running LAMMPS to see the offending line.
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

3
src/compute_temp_deform.h
View File

@ -70,6 +70,7 @@ compute temp/deform in this case.
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

3
src/compute_temp_partial.h
View File

@ -67,6 +67,7 @@ Self-explanatory.
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

3
src/compute_temp_profile.h
View File

@ -85,6 +85,7 @@ Self-explanatory.
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

3
src/compute_temp_ramp.h
View File

@ -65,6 +65,7 @@ command-line option when running LAMMPS to see the offending line.
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

3
src/compute_temp_region.h
View File

@ -65,6 +65,7 @@ Self-explanatory.
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

3
src/compute_temp_sphere.h
View File

@ -82,6 +82,7 @@ compute.
E: Temperature compute degrees of freedom < 0
UNDOCUMENTED
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/

6
src/delete_atoms.h
View File

@ -113,10 +113,6 @@ molecule template.
E: Delete_atoms mol yes requires atom attribute molecule
UNDOCUMENTED
U: Cannot delete_atoms mol yes for non-molecular systems
Self-explanatory.
Cannot use this option with a non-molecular system.
*/

4
src/displace_atoms.h
View File

@ -81,10 +81,10 @@ The command options you have used caused atoms to be lost.
E: Variable name for displace_atoms does not exist
UNDOCUMENTED
Self-explanatory.
E: Variable for displace_atoms is invalid style
UNDOCUMENTED
It must be an equal-style or atom-style variable.
*/

6
src/dump_image.h
View File

@ -137,15 +137,15 @@ Self-explanatory.
E: Dump image line requires atom style line
UNDOCUMENTED
Self-explanatory.
E: Dump image tri requires atom style tri
UNDOCUMENTED
Self-explanatory.
E: Dump image body yes requires atom style body
UNDOCUMENTED
Self-explanatory.
E: Dump image requires one snapshot per file

6
src/fix_ave_chunk.h
View File

@ -89,7 +89,7 @@ command-line option when running LAMMPS to see the offending line.
E: No values in fix ave/chunk command
UNDOCUMENTED
Self-explanatory.
E: Cannot open fix ave/chunk file %s
@ -166,7 +166,7 @@ The specified conpute is not for a compute chunk/atom command.
E: Error writing file header
UNDOCUMENTED
Something in the output to the file triggered an error.
E: Fix for fix ave/chunk not computed at compatible time
@ -180,6 +180,6 @@ fix needs to process.
E: Error writing averaged chunk data
UNDOCUMENTED
Something in the output to the file triggered an error.
*/

4
src/fix_ave_correlate.h
View File

@ -127,7 +127,7 @@ Self-explanatory.
E: Error writing file header
UNDOCUMENTED
Something in the output to the file triggered an error.
E: Invalid timestep reset for fix ave/correlate
@ -136,6 +136,6 @@ fix needs to process.
E: Error writing out correlation data
UNDOCUMENTED
Something in the output to the file triggered an error.
*/

4
src/fix_ave_histo.h
View File

@ -215,7 +215,7 @@ Self-explanatory.
E: Error writing file header
UNDOCUMENTED
Something in the output to the file triggered an error.
E: Invalid timestep reset for fix ave/histo
@ -224,7 +224,7 @@ fix needs to process.
E: Error writing out histogram data
UNDOCUMENTED
Something in the output to the file triggered an error.
E: Cannot open fix ave/histo file %s

139
src/fix_ave_histo_weight.h
View File

@ -52,7 +52,7 @@ command-line option when running LAMMPS to see the offending line.
E: Fix ave/histo/weight value and weight vector lengths do not match
UNDOCUMENTED
Self-explanatory.
E: Invalid timestep reset for fix ave/histo
@ -61,141 +61,6 @@ fix needs to process.
E: Error writing out histogram data
UNDOCUMENTED
U: Compute ID for fix ave/histo does not exist
Self-explanatory.
U: Fix ID for fix ave/histo does not exist
Self-explanatory.
U: Fix ave/histo input is invalid compute
Self-explanatory.
U: Fix ave/histo input is invalid fix
Self-explanatory.
U: Fix ave/histo input is invalid variable
Self-explanatory.
U: Fix ave/histo inputs are not all global, peratom, or local
All inputs in a single fix ave/histo command must be of the
same style.
U: Fix ave/histo cannot input per-atom values in scalar mode
Self-explanatory.
U: Fix ave/histo cannot input local values in scalar mode
Self-explanatory.
U: Fix ave/histo compute does not calculate a global scalar
Self-explanatory.
U: Fix ave/histo compute does not calculate a global vector
Self-explanatory.
U: Fix ave/histo compute vector is accessed out-of-range
Self-explanatory.
U: Fix ave/histo compute does not calculate a global array
Self-explanatory.
U: Fix ave/histo compute array is accessed out-of-range
Self-explanatory.
U: Fix ave/histo compute does not calculate per-atom values
Self-explanatory.
U: Fix ave/histo compute does not calculate a per-atom vector
Self-explanatory.
U: Fix ave/histo compute does not calculate a per-atom array
Self-explanatory.
U: Fix ave/histo compute does not calculate local values
Self-explanatory.
U: Fix ave/histo compute does not calculate a local vector
Self-explanatory.
U: Fix ave/histo compute does not calculate a local array
Self-explanatory.
U: Fix ave/histo fix does not calculate a global scalar
Self-explanatory.
U: Fix ave/histo fix does not calculate a global vector
Self-explanatory.
U: Fix ave/histo fix vector is accessed out-of-range
Self-explanatory.
U: Fix for fix ave/histo not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/histo is
requesting a value on a non-allowed timestep.
U: Fix ave/histo fix does not calculate a global array
Self-explanatory.
U: Fix ave/histo fix array is accessed out-of-range
Self-explanatory.
U: Fix ave/histo fix does not calculate per-atom values
Self-explanatory.
U: Fix ave/histo fix does not calculate a per-atom vector
Self-explanatory.
U: Fix ave/histo fix does not calculate a per-atom array
Self-explanatory.
U: Fix ave/histo fix does not calculate local values
Self-explanatory.
U: Fix ave/histo fix does not calculate a local vector
Self-explanatory.
U: Fix ave/histo fix does not calculate a local array
Self-explanatory.
U: Variable name for fix ave/histo does not exist
Self-explanatory.
U: Cannot open fix ave/histo file %s
The specified file cannot be opened. Check that the path and name are
correct.
Something in the output to the file triggered an error.
*/

6
src/fix_ave_time.h
View File

@ -90,7 +90,7 @@ command-line option when running LAMMPS to see the offending line.
E: No values in fix ave/time command
UNDOCUMENTED
Self-explanatory.
E: Compute ID for fix ave/time does not exist
@ -171,7 +171,7 @@ Variables produce scalar values.
E: Error writing file header
UNDOCUMENTED
Something in the output to the file triggered an error.
E: Fix ave/time cannot set output array intensive/extensive from these inputs
@ -186,7 +186,7 @@ fix needs to process.
E: Error writing out time averaged data
UNDOCUMENTED
Something in the output to the file triggered an error.
E: Fix ave/time columns are inconsistent lengths

8
src/fix_move.h
View File

@ -129,12 +129,4 @@ E: Resetting timestep size is not allowed with fix move
This is because fix move is moving atoms based on elapsed time.
U: Fix move does not update angular momentum
Atoms store this quantity, but fix move does not (yet) update it.
U: Fix move does not update quaternions
Atoms store this quantity, but fix move does not (yet) update it.
*/

4
src/fix_nh.h
View File

@ -214,11 +214,11 @@ Settings for coupled dimensions must be the same.
E: Using update dipole flag requires atom style sphere
UNDOCUMENTED
Self-explanatory.
E: Using update dipole flag requires atom attribute mu
UNDOCUMENTED
Self-explanatory.
E: Fix nvt/npt/nph damping parameters must be > 0.0

7
src/fix_nve_limit.h
View File

@ -58,10 +58,7 @@ command-line option when running LAMMPS to see the offending line.
W: Should not use fix nve/limit with fix shake or fix rattle
UNDOCUMENTED
U: Should not use fix nve/limit with fix shake
This will lead to invalid constraint forces in the SHAKE computation.
This will lead to invalid constraint forces in the SHAKE/RATTLE
computation.
*/

6
src/fix_nve_sphere.h
View File

@ -55,14 +55,10 @@ Self-explanatory.
E: Fix nve/sphere dipole requires atom attribute mu
UNDOCUMENTED
An atom style with this attribute is needed.
E: Fix nve/sphere requires extended particles
This fix can only be used for particles of a finite size.
U: Fix nve/sphere requires atom attribute mu
An atom style with this attribute is needed.
*/

4
src/fix_property_atom.h
View File

@ -94,7 +94,7 @@ The name for an integer or floating-point vector must be unique.
W: Fix property/atom mol or charge w/out ghost communication
UNDOCUMENTED
A model typically needs these properties defined for ghost atoms.
E: Atom style was redefined after using fix property/atom
@ -107,7 +107,7 @@ not have the correct number of values per line.
E: Too few lines in %s section of data file
UNDOCUMENTED
Self-explanatory.
E: Invalid atom ID in %s section of data file

6
src/fix_store.cpp
View File

@ -44,7 +44,7 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (strcmp(arg[3],"global") == 0) flavor = GLOBAL;
else if (strcmp(arg[3],"peratom") == 0) flavor = PERATOM;
else error->all(FLERR,"Invalid fix store command");
else error->all(FLERR,"Illegal fix store command");
// GLOBAL values are always written to restart file
// PERATOM restart_peratom is set by caller
@ -54,7 +54,7 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
nrow = force->inumeric(FLERR,arg[4]);
ncol = force->inumeric(FLERR,arg[5]);
if (nrow <= 0 || ncol <= 0)
error->all(FLERR,"Invalid fix store command");
error->all(FLERR,"Illegal fix store command");
vecflag = 0;
if (ncol == 1) vecflag = 1;
}
@ -62,7 +62,7 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
restart_peratom = force->inumeric(FLERR,arg[4]);
nvalues = force->inumeric(FLERR,arg[5]);
if (restart_peratom < 0 or restart_peratom > 1 || nvalues <= 0)
error->all(FLERR,"Invalid fix store command");
error->all(FLERR,"Illegal fix store command");
vecflag = 0;
if (nvalues == 1) vecflag = 1;
}

4
src/fix_store.h
View File

@ -71,8 +71,4 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Invalid fix store command
UNDOCUMENTED
*/

8
src/fix_wall_region.h
View File

@ -86,11 +86,7 @@ One of the particles has radius 0.0.
E: Particle outside surface of region used in fix wall/region
UNDOCUMENTED
U: Particle on or inside surface of region used in fix wall/region
Particles must be "exterior" to the region surface in order for
energy/force to be calculated.
Particles must be inside the region for energy/force to be calculated.
A particle outside the region generates an error.
*/

2
src/group.h
View File

@ -138,7 +138,7 @@ A region ID used in the group command does not exist.
E: Illegal range increment value
UNDOCUMENTED
The increment must be >= 1.
E: Variable name for group does not exist

12
src/info.cpp
View File

@ -477,13 +477,13 @@ bool Info::is_active(const char *category, const char *name)
return (lmp->kokkos && lmp->kokkos->kokkos_exists) ? true : false;
} else if (strcmp(name,"omp") == 0) {
return (modify->find_fix("package_omp") >= 0) ? true : false;
} else error->all(FLERR,"Unknown name for package category");
} else error->all(FLERR,"Unknown name for info package category");
} else if (strcmp(category,"newton") == 0) {
if (strcmp(name,"pair") == 0) return (force->newton_pair != 0);
else if (strcmp(name,"bond") == 0) return (force->newton_bond != 0);
else if (strcmp(name,"any") == 0) return (force->newton != 0);
else error->all(FLERR,"Unknown name for newton category");
else error->all(FLERR,"Unknown name for info newton category");
} else if (strcmp(category,"pair") == 0) {
if (force->pair == NULL) return false;
@ -492,7 +492,7 @@ bool Info::is_active(const char *category, const char *name)
else if (strcmp(name,"manybody") == 0) return (force->pair->manybody_flag != 0);
else if (strcmp(name,"tail") == 0) return (force->pair->tail_flag != 0);
else if (strcmp(name,"shift") == 0) return (force->pair->offset_flag != 0);
else error->all(FLERR,"Unknown name for pair category");
else error->all(FLERR,"Unknown name for info pair category");
} else if (strcmp(category,"comm_style") == 0) {
style = commstyles[comm->style];
@ -514,7 +514,7 @@ bool Info::is_active(const char *category, const char *name)
style = force->improper_style;
} else if (strcmp(category,"kspace_style") == 0) {
style = force->kspace_style;
} else error->all(FLERR,"Unknown category for is_active()");
} else error->all(FLERR,"Unknown category for info is_active()");
int match = 0;
if (strcmp(style,name) == 0) match = 1;
@ -612,7 +612,7 @@ bool Info::is_available(const char *category, const char *name)
delete[] name_w_suffix;
}
}
} else error->all(FLERR,"Unknown category for is_available()");
} else error->all(FLERR,"Unknown category for info is_available()");
return match ? true : false;
}
@ -670,7 +670,7 @@ bool Info::is_defined(const char *category, const char *name)
if (strcmp(names[i],name) == 0)
return true;
}
} else error->all(FLERR,"Unknown category for is_defined()");
} else error->all(FLERR,"Unknown category for info is_defined()");
return false;
}

32
src/info.h
View File

@ -43,37 +43,31 @@ class Info : protected Pointers {
W: Ignoring unknown or incorrect info command flag
Self-explanatory. The an unknown argument was given to the info command.
Self-explanatory. An unknown argument was given to the info command.
Compare your input with the documentation.
E: Unknown name for package category
E: Unknown name for info package category
UNDOCUMENTED
Self-explanatory.
E: Unknown name for newton category
E: Unknown name for info newton category
UNDOCUMENTED
Self-explanatory.
E: Unknown name for pair category
E: Unknown name for info pair category
UNDOCUMENTED
Self-explanatory.
E: Unknown category for is_active()
E: Unknown category info for is_active()
UNDOCUMENTED
Self-explanatory.
E: Unknown category for is_available()
E: Unknown category info for is_available()
UNDOCUMENTED
Self-explanatory.
E: Unknown category for is_defined()
E: Unknown category info for is_defined()
UNDOCUMENTED
U: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
Self-explanatory.
*/

4
src/input.cpp
View File

@ -1092,7 +1092,7 @@ char *shell_failed_message(const char* cmd, int errnum)
const char *errmsg = strerror(errnum);
int len = strlen(cmd)+strlen(errmsg)+64;
char *msg = new char[len];
sprintf(msg,"shell command '%s' failed with error '%s'", cmd, errmsg);
sprintf(msg,"Shell command '%s' failed with error '%s'", cmd, errmsg);
return msg;
}
@ -1195,7 +1195,7 @@ void Input::shell()
if (me == 0)
if (system(work) != 0)
error->warning(FLERR,"shell command returned with non-zero status");
error->warning(FLERR,"Shell command returned with non-zero status");
}
}

8
src/input.h
View File

@ -200,13 +200,13 @@ E: Cannot open print file %s
Self-explanatory.
W: shell command '%s' failed with error '%s'
W: Shell command '%s' failed with error '%s'
UNDOCUMENTED
Self-explanatory.
W: shell command returned with non-zero status
W: Shell command returned with non-zero status
UNDOCUMENTED
This may indicate the shell command did not operate as expected.
E: Angle_coeff command before simulation box is defined

2
src/kspace.h
View File

@ -222,7 +222,7 @@ Self-explanatory.
E: System is not charge neutral, net charge = %g
The total charge on all atoms in the system is not 0.0.
The total charge on all atoms on the system is not 0.0.
For some KSpace solvers this is an error.
W: System is not charge neutral, net charge = %g

4
src/molecule.cpp
View File

@ -461,7 +461,7 @@ void Molecule::read(int flag)
// error checks
if (natoms < 1) error->all(FLERR,"No or invalid atom count in molecule file");
if (natoms < 1) error->all(FLERR,"No count or invalid atom count in molecule file");
if (nbonds < 0) error->all(FLERR,"Invalid bond count in molecule file");
if (nangles < 0) error->all(FLERR,"Invalid angle count in molecule file");
if (ndihedrals < 0)
@ -1145,7 +1145,7 @@ void Molecule::special_generate()
atom1 = i;
atom2 = bond_atom[i][j];
if (count[atom1] >= maxspecial)
error->one(FLERR,"");
error->one(FLERR,"Molecule auto special bond generation overflow");
special[i][count[atom1]++] = atom2;
}
}

66
src/molecule.h
View File

@ -167,7 +167,9 @@ class Molecule : protected Pointers {
E: Illegal ... command
UNDOCUMENTED
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Molecule template ID must be alphanumeric or underscore characters
@ -187,27 +189,27 @@ Self-explanatory.
E: Molecule file requires atom style body
UNDOCUMENTED
Self-explanatory.
E: No or invalid atom count in molecule file
E: No count or invalid atom count in molecule file
UNDOCUMENTED
The number of atoms must be specified.
E: Invalid bond count in molecule file
UNDOCUMENTED
Self-explanatory.
E: Invalid angle count in molecule file
UNDOCUMENTED
Self-explanatory.
E: Invalid dihedral count in molecule file
UNDOCUMENTED
Self-explanatory.
E: Invalid improper count in molecule file
UNDOCUMENTED
Self-explanatory.
E: Molecule file has bonds but no nbonds setting
@ -235,7 +237,7 @@ The order of the two sections is important.
E: Molecule file has body params but no setting for them
UNDOCUMENTED
Self-explanatory.
E: Unknown section in molecule file
@ -255,23 +257,23 @@ All 3 SHAKE sections are needed.
E: Molecule file has no Body Integers section
UNDOCUMENTED
Self-explanatory.
E: Molecule file has no Body Doubles section
UNDOCUMENTED
Self-explanatory.
E: Molecule natoms must be 1 for body particle
UNDOCUMENTED
Self-explanatory.
E: Molecule sizescale must be 1.0 for body particle
UNDOCUMENTED
Self-explanatory.
E: Invalid Coords section in molecule file
UNDOCUMENTED
Self-explanatory.
E: Molecule file z coord must be 0.0 for 2d
@ -279,7 +281,7 @@ Self-explanatory.
E: Invalid Types section in molecule file
UNDOCUMENTED
Self-explanatory.
E: Invalid atom type in molecule file
@ -287,11 +289,11 @@ Atom types must range from 1 to specified # of types.
E: Invalid Charges section in molecule file
UNDOCUMENTED
Self-explanatory.
E: Invalid Diameters section in molecule file
UNDOCUMENTED
Self-explanatory.
E: Invalid atom diameter in molecule file
@ -299,7 +301,7 @@ Diameters must be >= 0.0.
E: Invalid Masses section in molecule file
UNDOCUMENTED
Self-explanatory.
E: Invalid atom mass in molecule file
@ -307,7 +309,7 @@ Masses must be > 0.0.
E: Invalid Bonds section in molecule file
UNDOCUMENTED
Self-explanatory.
E: Invalid atom ID in Bonds section of molecule file
@ -319,7 +321,7 @@ Self-explanatory.
E: Invalid Angles section in molecule file
UNDOCUMENTED
Self-explanatory.
E: Invalid atom ID in Angles section of molecule file
@ -331,7 +333,7 @@ Self-explanatory.
E: Invalid Dihedrals section in molecule file
UNDOCUMENTED
Self-explanatory.
E: Invalid atom ID in dihedrals section of molecule file
@ -343,7 +345,7 @@ Self-explanatory.
E: Invalid Impropers section in molecule file
UNDOCUMENTED
Self-explanatory.
E: Invalid atom ID in impropers section of molecule file
@ -355,7 +357,7 @@ Self-explanatory.
E: Invalid Special Bond Counts section in molecule file
UNDOCUMENTED
Self-explanatory.
E: Molecule file special list does not match special count
@ -367,11 +369,7 @@ Self-explanatory.
E: Molecule auto special bond generation overflow
UNDOCUMENTED
E:
UNDOCUMENTED
Counts exceed maxspecial setting for other atoms in system.
E: Invalid shake flag in molecule file
@ -391,11 +389,11 @@ Self-explanatory.
E: Too few values in body section of molecule file
UNDOCUMENTED
Self-explanatory.
E: Too many values in body section of molecule file
UNDOCUMENTED
Self-explanatory.
W: Molecule attributes do not match system attributes
@ -424,12 +422,4 @@ E: Cannot open molecule file %s
The specified file cannot be opened. Check that the path and name are
correct.
U: No atom count in molecule file
Self-explanatory.
U: Molecule file has bonds but no special flags
Self-explanatory.
*/

4
src/pair.cpp
View File

@ -201,9 +201,9 @@ void Pair::init()
if (tail_flag && domain->nonperiodic && comm->me == 0)
error->warning(FLERR,"Using pair tail corrections with nonperiodic system");
if (!compute_flag && tail_flag)
error->warning(FLERR,"Using pair tail corrections with compute set to no");
error->warning(FLERR,"Using pair tail corrections with pair_modify compute no");
if (!compute_flag && offset_flag)
error->warning(FLERR,"Using pair potential shift with compute set to no");
error->warning(FLERR,"Using pair potential shift with pair_modify compute no");
// for manybody potentials
// check if bonded exclusions could invalidate the neighbor list

8
src/pair.h
View File

@ -285,13 +285,13 @@ This is probably a bogus thing to do, since tail corrections are
computed by integrating the density of a periodic system out to
infinity.
W: Using pair tail corrections with compute set to no
W: Using pair tail corrections with pair_modify compute no
UNDOCUMENTED
The tail corrections will thus not be computed.
W: Using pair potential shift with compute set to no
W: Using pair potential shift with pair_modify compute no
UNDOCUMENTED
The shift effects will thus not be computed.
W: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions

8
src/pair_hybrid.cpp
View File

@ -471,8 +471,8 @@ void PairHybrid::init_style()
for (i = 1; i < 4; ++i) {
if (((force->special_lj[i] == 0.0) || (force->special_lj[i] == 1.0))
&& (force->special_lj[i] != special_lj[istyle][i]))
error->all(FLERR,"Pair_modify special setting incompatible with"
" global special_bonds setting");
error->all(FLERR,"Pair_modify special setting for pair hybrid "
"incompatible with global special_bonds setting");
}
}
@ -481,8 +481,8 @@ void PairHybrid::init_style()
if (((force->special_coul[i] == 0.0)
|| (force->special_coul[i] == 1.0))
&& (force->special_coul[i] != special_coul[istyle][i]))
error->all(FLERR,"Pair_modify special setting incompatible with"
"global special_bonds setting");
error->all(FLERR,"Pair_modify special setting for pair hybrid "
"incompatible with global special_bonds setting");
}
}
}

9
src/pair_hybrid.h
View File

@ -120,11 +120,8 @@ command.
E: Pair_modify special setting incompatible with global special_bonds setting
UNDOCUMENTED
E: Pair_modify special setting incompatible withglobal special_bonds setting
UNDOCUMENTED
Cannot override a setting of 0.0 or 1.0 or change a setting between
0.0 and 1.0.
E: All pair coeffs are not set
@ -144,7 +141,7 @@ that doesn't support it.
E: Pair hybrid single calls do not support per sub-style special bond values
UNDOCUMENTED
Self-explanatory.
E: Unknown pair_modify hybrid sub-style

44
src/read_data.h
View File

@ -126,11 +126,12 @@ command-line option when running LAMMPS to see the offending line.
E: Read data add offset is too big
UNDOCUMENTED
It cannot be larger than the size of atom IDs, e.g. the maximum 32-bit
integer.
E: Non-zero read_data shift z value for 2d simulation
UNDOCUMENTED
Self-explanatory.
E: No bonds allowed with this atom style
@ -159,23 +160,23 @@ run a 2d simulation.
E: Cannot read_data without add keyword after simulation box is defined
UNDOCUMENTED
Self-explanatory.
E: Cannot use read_data add before simulation box is defined
UNDOCUMENTED
Self-explanatory.
E: Cannot use read_data offset without add flag
UNDOCUMENTED
Self-explanatory.
E: Cannot use read_data shift without add flag
UNDOCUMENTED
Self-explanatory.
E: Cannot use read_data extra with add flag
UNDOCUMENTED
Self-explanatory.
W: Atom style in data file differs from currently defined atom style
@ -471,7 +472,8 @@ outside a non-periodic simulation box.
E: Subsequent read data induced too many bonds per atom
UNDOCUMENTED
See the create_box extra/bond/per/atom or read_data "extra bond per
atom" header value to set this limit larger.
E: Bonds assigned incorrectly
@ -480,7 +482,8 @@ This means there is something invalid about the topology definitions.
E: Subsequent read data induced too many angles per atom
UNDOCUMENTED
See the create_box extra/angle/per/atom or read_data "extra angle per
atom" header value to set this limit larger.
E: Angles assigned incorrectly
@ -490,7 +493,8 @@ definitions.
E: Subsequent read data induced too many dihedrals per atom
UNDOCUMENTED
See the create_box extra/dihedral/per/atom or read_data "extra
dihedral per atom" header value to set this limit larger.
E: Dihedrals assigned incorrectly
@ -500,7 +504,8 @@ definitions.
E: Subsequent read data induced too many impropers per atom
UNDOCUMENTED
See the create_box extra/improper/per/atom or read_data "extra
improper per atom" header value to set this limit larger.
E: Impropers assigned incorrectly
@ -510,11 +515,11 @@ definitions.
E: Too few values in body lines in data file
UNDOCUMENTED
Self-explanatory.
E: Too many values in body lines in data file
UNDOCUMENTED
Self-explanatory.
E: Too many lines in one body in data file - boost MAXBODY
@ -552,17 +557,4 @@ The specified file cannot be opened. Check that the path and name are
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.
U: Cannot read_data after simulation box is defined
The read_data command cannot be used after a read_data,
read_restart, or create_box command.
U: Cannot read_data add and merge
These options are not yet supported.
U: Cannot use non-zero z offset in read_data for 2d simulation
The offset option is not yet supported.
*/

Some files were not shown because too many files have changed in this diff Show More