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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9509 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-02-15 17:32:15 +00:00
parent 4a8e4d5352
commit 79410e394f
92 changed files with 1388 additions and 430 deletions
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8
src/ASPHERE/pair_gayberne.h
View File

@ -76,10 +76,6 @@ class PairGayBerne : public Pair {
/* ERROR/WARNING messages:
E: Pair gayberne requires atom style ellipsoid
Self-explanatory.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@ -90,6 +86,10 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair gayberne requires atom style ellipsoid
Self-explanatory.
E: Pair gayberne requires atoms with same type have same shape
Self-explanatory.

8
src/ASPHERE/pair_line_lj.h
View File

@ -63,10 +63,6 @@ class PairLineLJ : public Pair {
/* ERROR/WARNING messages:
E: Pair line/lj requires atom style line
Self-explanatory.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@ -77,4 +73,8 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair line/lj requires atom style line
Self-explanatory.
*/

8
src/ASPHERE/pair_resquared.h
View File

@ -98,10 +98,6 @@ class PairRESquared : public Pair {
/* ERROR/WARNING messages:
E: Pair resquared requires atom style ellipsoid
Self-explanatory.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@ -112,6 +108,10 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair resquared requires atom style ellipsoid
Self-explanatory.
E: Pair resquared requires atoms with same type have same shape
Self-explanatory.

8
src/ASPHERE/pair_tri_lj.h
View File

@ -63,10 +63,6 @@ class PairTriLJ : public Pair {
/* ERROR/WARNING messages:
E: Pair tri/lj requires atom style tri
Self-explanatory.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@ -77,4 +73,8 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair tri/lj requires atom style tri
Self-explanatory.
*/

18
src/BODY/body_nparticle.cpp
View File

@ -85,16 +85,24 @@ void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble,
// error in data file if any values are NULL
for (int i = 0; i < ninteger; i++)
if (ifile[0] == NULL) error->one(FLERR,"");
if (ifile[0] == NULL)
error->one(FLERR,"Invalid format in Bodies section of data file");
for (int i = 0; i < ndouble; i++)
if (dfile[0] == NULL) error->one(FLERR,"");
if (dfile[0] == NULL)
error->one(FLERR,"Invalid format in Bodies section of data file");
// set ninteger, ndouble in bonus and allocate 2 vectors of ints, doubles
if (ninteger != 1) error->one(FLERR,"");
if (ninteger != 1)
error->one(FLERR,"Incorrect # of integer values in "
"Bodies section of data file");
int nsub = atoi(ifile[0]);
if (nsub < 1) error->one(FLERR,"");
if (ndouble != 6 + 3*nsub) error->one(FLERR,"");
if (nsub < 1)
error->one(FLERR,"Incorrect integer value in "
"Bodies section of data file");
if (ndouble != 6 + 3*nsub)
error->one(FLERR,"Incorrect # of floating-point values in "
"Bodies section of data file");
bonus->ninteger = 1;
memory->create(bonus->ivalue,bonus->ninteger,"body:ivalue");

10
src/BODY/body_nparticle.h
View File

@ -48,10 +48,12 @@ class BodyNparticle : public Body {
/* ERROR/WARNING messages:
E: Illegal ... command
E: Invalid body nparticle 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.
Arguments in atom-style command are not correct.
E: Insufficient Jacobi rotations for body nparticle
Eigensolve for rigid body was not sufficiently accurate.
*/

22
src/BODY/compute_body_local.h
View File

@ -51,3 +51,25 @@ class ComputeBodyLocal : public Compute {
#endif
#endif
/* ERROR/WARNING messages:
E: 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.
E: Compute body/local requires atom style body
Self-explanatory.
E: Invalid index in compute body/local command
Self-explanatory.
E: Invalid index for non-body particles in compute body/local command
Only indices 1,2,3 can be used for non-body particles.
*/

12
src/BODY/fix_nve_body.h
View File

@ -39,3 +39,15 @@ class FixNVEBody : public FixNVE {
}
#endif
#endif
/* ERROR/WARNING messages:
E: Fix nve/body requires atom style body
UNDOCUMENTED
E: Fix nve/body requires bodies
UNDOCUMENTED
*/

20
src/BODY/pair_body.h
View File

@ -58,3 +58,23 @@ class PairBody : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Incorrect args for pair coefficients
UNDOCUMENTED
E: Pair body requires atom style body
UNDOCUMENTED
E: Pair body requires body style nparticle
UNDOCUMENTED
*/

6
src/CLASS2/pair_lj_class2_coul_long.h
View File

@ -72,7 +72,11 @@ E: Pair style lj/class2/coul/long requires atom attribute q
The atom style defined does not have this attribute.
E: Pair style is incompatible with KSpace style
E: Pair style requires a KSpace style
UNDOCUMENTED
U: Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.

4
src/FLD/pair_brownian.h
View File

@ -95,4 +95,8 @@ E: Pair brownian requires monodisperse particles
All particles must be the same finite size.
E: Cannot use multiple fix wall commands with pair brownian
UNDOCUMENTED
*/

4
src/FLD/pair_brownian_poly.h
View File

@ -52,4 +52,8 @@ E: Pair brownian/poly requires extended particles
One of the particles has radius 0.0.
E: Cannot use multiple fix wall commands with pair brownian
UNDOCUMENTED
*/

4
src/FLD/pair_lubricate.h
View File

@ -96,4 +96,8 @@ E: Using pair lubricate with inconsistent fix deform remap option
Must use remap v option with fix deform with this pair style.
E: Cannot use multiple fix wall commands with pair lubricate
UNDOCUMENTED
*/

4
src/FLD/pair_lubricateU.h
View File

@ -107,4 +107,8 @@ E: Pair lubricateU requires monodisperse particles
All particles must be the same finite size.
E: Cannot use multiple fix wall commands with pair lubricateU
UNDOCUMENTED
*/

4
src/FLD/pair_lubricateU_poly.h
View File

@ -76,4 +76,8 @@ E: Pair lubricate/poly requires extended particles
One of the particles has radius 0.0.
E: Cannot use multiple fix wall commands with pair lubricateU
UNDOCUMENTED
*/

4
src/FLD/pair_lubricate_poly.h
View File

@ -59,6 +59,10 @@ E: Using pair lubricate with inconsistent fix deform remap option
Must use remap v option with fix deform with this pair style.
E: Cannot use multiple fix wall commands with pair lubricate/poly
UNDOCUMENTED
E: Using pair lubricate/poly with inconsistent fix deform remap option
If fix deform is used, the remap v option is required.

12
src/GPU/pair_born_coul_long_gpu.h
View File

@ -51,12 +51,16 @@ E: Out of memory on GPGPU
UNDOCUMENTED
E: Cannot use newton pair with born/coul/long/gpu pair style
UNDOCUMENTED
E: Pair style born/coul/long/gpu requires atom attribute q
The atom style defined does not have this attribute.
E: Cannot use newton pair with born/coul/long/gpu pair style
UNDOCUMENTED
E: Pair style is incompatible with KSpace style
UNDOCUMENTED
*/

2
src/GPU/pair_born_coul_wolf_gpu.h
View File

@ -55,7 +55,7 @@ E: Cannot use newton pair with born/coul/wolf/gpu pair style
UNDOCUMENTED
E: Pair style born/coul/wolf/gpu requires atom attribute q
U: Pair style born/coul/wolf/gpu requires atom attribute q
The atom style defined does not have this attribute.

8
src/GPU/pair_colloid_gpu.h
View File

@ -56,4 +56,12 @@ E: Cannot use newton pair with colloid/gpu pair style
Self-explanatory.
E: Overlapping small/large in pair colloid
UNDOCUMENTED
E: Overlapping large/large in pair colloid
UNDOCUMENTED
*/

8
src/GPU/pair_dipole_cut_gpu.h
View File

@ -52,12 +52,16 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
E: Pair style dipole/cut/gpu requires atom attribute q
E: Pair dipole/cut/gpu requires atom attributes q, mu, torque
The atom style defined does not have this attribute.
UNDOCUMENTED
E: Cannot use newton pair with dipole/cut/gpu pair style
Self-explanatory.
U: Pair style dipole/cut/gpu requires atom attribute q
The atom style defined does not have this attribute.
*/

6
src/GPU/pair_gauss_gpu.h
View File

@ -52,7 +52,11 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
E: Cannot use newton pair with gauss/gpu pair style
E: Cannot use newton pair with lj/cut/gpu pair style
UNDOCUMENTED
U: Cannot use newton pair with gauss/gpu pair style
Self-explanatory.

4
src/GPU/pair_yukawa_colloid_gpu.h
View File

@ -52,6 +52,10 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
E: Pair yukawa/colloid/gpu requires atom style sphere
UNDOCUMENTED
E: Cannot use newton pair with yukawa/colloid/gpu pair style
Self-explanatory.

8
src/GPU/pppm_gpu.h
View File

@ -71,9 +71,9 @@ E: Cannot currently use pppm/gpu with fix balance.
Self-explanatory.
E: Cannot (yet) do analytic differentiation with pppm/gpu.
E: Cannot (yet) do analytic differentiation with pppm/gpu
Self-explanatory.
UNDOCUMENTED
E: Cannot use order greater than 8 with pppm/gpu.
@ -100,4 +100,8 @@ outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc.
U: Cannot (yet) do analytic differentiation with pppm/gpu.
Self-explanatory.
*/

22
src/KIM/pair_kim.h
View File

@ -164,19 +164,15 @@ E: Invalid args for non-hybrid pair coefficients
"NULL" is only supported in pair_coeff calls when using pair hybrid
E: PairKIM only works with 3D problems
E: PairKIM only works with 3D problems.
The KIM API does not explicitly support anything other than 3D problems
UNDOCUMENTED
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Internal KIM error
Self-explanatory. Check the output and kim.log file for more details.
E: KIM neighbor iterator exceeded range
This should not happen. It likely indicates a bug
@ -207,7 +203,19 @@ W: KIM Model does not provide `particleVirial'; virial per atom will be zero
Self-explanatory.
E: test_descriptor_string already allocated
E: test_descriptor_string already allocated.
UNDOCUMENTED
U: PairKIM only works with 3D problems
The KIM API does not explicitly support anything other than 3D problems
U: Internal KIM error
Self-explanatory. Check the output and kim.log file for more details.
U: test_descriptor_string already allocated
This should not happen. It likely indicates a bug in the pair_kim implementation.

12
src/KSPACE/ewald_disp.cpp
View File

@ -38,9 +38,6 @@ using namespace MathSpecial;
#define SMALL 0.00001
#define KSPACE_ILLEGAL "Illegal kspace_style ewald/n command"
#define KSPACE_ORDER "Unsupported order in kspace_style ewald/n for"
#define KSPACE_MIX "Unsupported mixing rule in kspace_style ewald/n for"
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h
@ -50,7 +47,7 @@ enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h
EwaldDisp::EwaldDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
{
if (narg!=1) error->all(FLERR,KSPACE_ILLEGAL);
if (narg!=1) error->all(FLERR,"Illegal kspace_style ewald/n command");
accuracy_relative = fabs(atof(arg[0]));
memset(function, 0, EWALD_NORDER*sizeof(int));
kenergy = kvirial = NULL;
@ -129,11 +126,10 @@ void EwaldDisp::init()
case 6:
if (ewald_mix==GEOMETRIC) { k = 1; break; }
else if (ewald_mix==ARITHMETIC) { k = 2; break; }
sprintf(str, "%s pair_style %s", KSPACE_MIX, force->pair_style);
error->all(FLERR,str);
error->all(FLERR,
"Unsupported mixing rule in kspace_style ewald/disp");
default:
sprintf(str, "%s pair_style %s", KSPACE_ORDER, force->pair_style);
error->all(FLERR,str);
error->all(FLERR,"Unsupported order in kspace_style ewald/disp");
}
nfunctions += function[k] = 1;
nsums += n[k];

59
src/KSPACE/ewald_disp.h
View File

@ -93,3 +93,62 @@ class EwaldDisp : public KSpace {
#endif
#endif
/* ERROR/WARNING messages:
E: 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.
E: Cannot use EwaldDisp with 2d simulation
This is a current restriction of this command.
E: Cannot use nonperiodic boundaries with EwaldDisp
UNDOCUMENTED
E: Incorrect boundaries with slab EwaldDisp
UNDOCUMENTED
E: KSpace style is incompatible with Pair style
UNDOCUMENTED
E: Unsupported mixing rule in kspace_style ewald/disp
UNDOCUMENTED
E: Unsupported order in kspace_style ewald/disp
UNDOCUMENTED
E: Cannot use Ewald/disp solver on system with no charge or LJ particles
UNDOCUMENTED
W: System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0, which
is not valid for Ewald or PPPM.
E: KSpace accuracy too large to estimate G vector
UNDOCUMENTED
W: Ewald/disp Newton solver failed, using old method to estimate g_ewald
UNDOCUMENTED
E: KSpace accuracy too low
UNDOCUMENTED
E: epsilon or sigma reference not set by pair style in ewald/n
UNDOCUMENTED
*/

30
src/KSPACE/msm.h
View File

@ -181,17 +181,6 @@ E: System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0, which
is not valid for MSM.
E: MSM grid is too large
The global MSM grid is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 16384. You likely need to decrease the
requested accuracy.
W: MSM mesh too small, increasing to 2 points in each direction
The global MSM grid is too small, so the number of grid points has been
increased
E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
@ -202,11 +191,25 @@ MSM requires that the number of grid points in each direction be a multiple
of two and the number of grid points in one or more directions have been
adjusted to meet this requirement.
E: Too many MSM grid levels
UNDOCUMENTED
W: MSM mesh too small, increasing to 2 points in each direction)
UNDOCUMENTED
W: Adjusting Coulombic cutoff for MSM, new cutoff = %g
The adjust/cutoff command is turned on and the Coulombic cutoff has been
adjusted to match the user-specified accuracy.
E: MSM grid is too large
The global MSM grid is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 16384. You likely need to decrease the
requested accuracy.
E: Out of range atoms - cannot compute MSM
One or more atoms are attempting to map their charge to a MSM grid point
@ -223,4 +226,9 @@ outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc.
U: MSM mesh too small, increasing to 2 points in each direction
The global MSM grid is too small, so the number of grid points has been
increased
*/

132
src/KSPACE/msm_cg.h
View File

@ -56,72 +56,6 @@ 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 (yet) use MSM with triclinic box
This feature is not yet supported.
E: Cannot (yet) use MSM with 2d simulation
This feature is not yet supported.
E: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
E: Cannot use slab correction with MSM
Slab correction can only be used with Ewald and PPPM, not MSM.
E: MSM order must be 4, 6, 8, or 10
This is a limitation of the MSM implementation in LAMMPS:
the MSM order can only be 4, 6, 8, or 10.
E: Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)
Single precision cannot be used with MSM.
E: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with a long-range
Coulombic component be selected that is compatible with MSM. Note
that TIP4P is not (yet) supported by MSM.
E: Cannot use kspace solver on system with no charge
No atoms in system have a non-zero charge.
E: System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0, which
is not valid for MSM.
E: MSM grid is too large
The global MSM grid is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 16384. You likely need to decrease the
requested accuracy.
W: MSM mesh too small, increasing to 2 points in each direction
The global MSM grid is too small, so the number of grid points has been
increased
E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
W: Number of MSM mesh points increased to be a multiple of 2
MSM requires that the number of grid points in each direction be a multiple
of two and the number of grid points in one or more directions have been
adjusted to meet this requirement.
W: Adjusting Coulombic cutoff for MSM, new cutoff = %g
The adjust/cutoff command is turned on and the Coulombic cutoff has been
adjusted to match the user-specified accuracy.
E: Out of range atoms - cannot compute MSM
One or more atoms are attempting to map their charge to a MSM grid point
@ -138,4 +72,70 @@ outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc.
U: Cannot (yet) use MSM with triclinic box
This feature is not yet supported.
U: Cannot (yet) use MSM with 2d simulation
This feature is not yet supported.
U: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
U: Cannot use slab correction with MSM
Slab correction can only be used with Ewald and PPPM, not MSM.
U: MSM order must be 4, 6, 8, or 10
This is a limitation of the MSM implementation in LAMMPS:
the MSM order can only be 4, 6, 8, or 10.
U: Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)
Single precision cannot be used with MSM.
U: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with a long-range
Coulombic component be selected that is compatible with MSM. Note
that TIP4P is not (yet) supported by MSM.
U: Cannot use kspace solver on system with no charge
No atoms in system have a non-zero charge.
U: System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0, which
is not valid for MSM.
U: MSM grid is too large
The global MSM grid is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 16384. You likely need to decrease the
requested accuracy.
U: MSM mesh too small, increasing to 2 points in each direction
The global MSM grid is too small, so the number of grid points has been
increased
U: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
U: Number of MSM mesh points increased to be a multiple of 2
MSM requires that the number of grid points in each direction be a multiple
of two and the number of grid points in one or more directions have been
adjusted to meet this requirement.
U: Adjusting Coulombic cutoff for MSM, new cutoff = %g
The adjust/cutoff command is turned on and the Coulombic cutoff has been
adjusted to match the user-specified accuracy.
*/

6
src/KSPACE/pair_born_coul_long.h
View File

@ -78,7 +78,11 @@ E: Pair style born/coul/long requires atom attribute q
An atom style that defines this attribute must be used.
E: Pair style is incompatible with KSpace style
E: Pair style requires a KSpace style
UNDOCUMENTED
U: Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.

6
src/KSPACE/pair_buck_coul_long.h
View File

@ -79,7 +79,11 @@ E: Pair style buck/coul/long requires atom attribute q
The atom style defined does not have these attributes.
E: Pair style is incompatible with KSpace style
E: Pair style requres a KSpace style
UNDOCUMENTED
U: Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.

28
src/KSPACE/pair_buck_long_coul_long.cpp
View File

@ -57,23 +57,15 @@ PairBuckLongCoulLong::PairBuckLongCoulLong(LAMMPS *lmp) : Pair(lmp)
global settings
------------------------------------------------------------------------- */
#define PAIR_ILLEGAL "Illegal pair_style buck/coul command"
#define PAIR_CUTOFF "Only one cut-off allowed when requesting all long"
#define PAIR_MISSING "Cut-offs missing in pair_style buck/coul"
#define PAIR_LJ_OFF "LJ6 off not supported in pair_style buck/coul"
#define PAIR_COUL_CUT "Coulombic cut not supported in pair_style buck/coul"
#define PAIR_LARGEST "Using largest cut-off for buck/coul long long"
#define PAIR_MIX "Geometric mixing assumed for 1/r^6 coefficients"
void PairBuckLongCoulLong::options(char **arg, int order)
{
const char *option[] = {"long", "cut", "off", NULL};
int i;
if (!*arg) error->all(FLERR,PAIR_ILLEGAL);
if (!*arg) error->all(FLERR,"Illegal pair_style buck/coul command");
for (i=0; option[i]&&strcmp(arg[0], option[i]); ++i);
switch (i) {
default: error->all(FLERR,PAIR_ILLEGAL);
default: error->all(FLERR,"Illegal pair_style buck/coul command");
case 0: ewald_order |= 1<<order; break;
case 2: ewald_off |= 1<<order;
case 1: break;
@ -92,14 +84,18 @@ void PairBuckLongCoulLong::settings(int narg, char **arg)
options(arg,6);
options(++arg,1);
if (!comm->me && ewald_order & (1<<6)) error->warning(FLERR,PAIR_MIX);
if (!comm->me && ewald_order & (1<<6))
error->warning(FLERR,"Geometric mixing assumed for 1/r^6 coefficients");
if (!comm->me && ewald_order == ((1<<1) | (1<<6)))
error->warning(FLERR,PAIR_LARGEST);
if (!*(++arg)) error->all(FLERR,PAIR_MISSING);
if (ewald_off & (1<<6)) error->all(FLERR,PAIR_LJ_OFF);
if (!((ewald_order^ewald_off) & (1<<1))) error->all(FLERR,PAIR_COUL_CUT);
error->warning(FLERR,"Using largest cut-off for buck/coul long long");
if (!*(++arg)) error->all(FLERR,"Cut-offs missing in pair_style buck/coul");
if (ewald_off & (1<<6))
error->all(FLERR,"LJ6 off not supported in pair_style buck/coul");
if (!((ewald_order^ewald_off) & (1<<1)))
error->all(FLERR,"Coulombic cut not supported in pair_style buck/coul");
cut_buck_global = force->numeric(*(arg++));
if (*arg && ((ewald_order & 0x42) == 0x42)) error->all(FLERR,PAIR_CUTOFF);
if (*arg && ((ewald_order & 0x42) == 0x42))
error->all(FLERR,"Only one cut-off allowed when requesting all long");
if (narg == 4) cut_coul = force->numeric(*arg);
else cut_coul = cut_buck_global;

52
src/KSPACE/pair_buck_long_coul_long.h
View File

@ -68,3 +68,55 @@ class PairBuckLongCoulLong : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
W: Geometric mixing assumed for 1/r^6 coefficients
UNDOCUMENTED
W: Using largest cut-off for buck/coul long long
UNDOCUMENTED
E: Cut-offs missing in pair_style buck/coul
UNDOCUMENTED
E: LJ6 off not supported in pair_style buck/coul
UNDOCUMENTED
E: Coulombic cut not supported in pair_style buck/coul
UNDOCUMENTED
E: Only one cut-off allowed when requesting all long
UNDOCUMENTED
E: Incorrect args for pair coefficients
UNDOCUMENTED
E: Invoking coulombic in pair style lj/coul requires atom attribute q
UNDOCUMENTED
E: Pair style requires a KSpace style
UNDOCUMENTED
E: All pair coeffs are not set
UNDOCUMENTED
E: Pair cutoff < Respa interior cutoff
UNDOCUMENTED
*/

8
src/KSPACE/pair_coul_long.h
View File

@ -70,12 +70,16 @@ E: Pair style lj/cut/coul/long requires atom attribute q
The atom style defined does not have this attribute.
E: Pair cutoff < Respa interior cutoff
E: Pair style requires a KSpace style
UNDOCUMENTED
U: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
E: Pair style is incompatible with KSpace style
U: Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.

6
src/KSPACE/pair_lj_charmm_coul_long.h
View File

@ -97,7 +97,11 @@ E: Pair inner cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
E: Pair style is incompatible with KSpace style
E: Pair style requires a KSpace style
UNDOCUMENTED
U: Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.

10
src/KSPACE/pair_lj_cut_coul_long.h
View File

@ -80,14 +80,18 @@ E: Pair style lj/cut/coul/long requires atom attribute q
The atom style defined does not have this attribute.
E: Pair style is incompatible with KSpace style
E: Pair style requires a KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
UNDOCUMENTED
E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
U: Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
*/

10
src/KSPACE/pair_lj_cut_tip4p_long.h
View File

@ -87,11 +87,6 @@ E: Pair style lj/cut/coul/long/tip4p requires atom attribute q
The atom style defined does not have these attributes.
E: Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
E: Must use a bond style with TIP4P potential
TIP4P potentials assume bond lengths in water are constrained
@ -107,4 +102,9 @@ E: Water H epsilon must be 0.0 for pair style lj/cut/coul/long/tip4p
This is because LAMMPS does not compute the Lennard-Jones interactions
with these particles for efficiency reasons.
U: Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
*/

32
src/KSPACE/pair_lj_long_coul_long.cpp
View File

@ -58,22 +58,22 @@ PairLJLongCoulLong::PairLJLongCoulLong(LAMMPS *lmp) : Pair(lmp)
global settings
------------------------------------------------------------------------- */
#define PAIR_ILLEGAL "Illegal pair_style lj/coul command"
#define PAIR_CUTOFF "Only one cut-off allowed when requesting all long"
#define PAIR_MISSING "Cut-offs missing in pair_style lj/coul"
#define PAIR_COUL_CUT "Coulombic cut not supported in pair_style lj/coul"
#define PAIR_LARGEST "Using largest cut-off for lj/coul long long"
#define PAIR_MIX "Mixing forced for lj coefficients"
#define PAIR_ILLEGAL
#define PAIR_CUTOFF
#define PAIR_MISSING
#define PAIR_COUL_CUT
#define PAIR_LARGEST
#define PAIR_MIX
void PairLJLongCoulLong::options(char **arg, int order)
{
const char *option[] = {"long", "cut", "off", NULL};
int i;
if (!*arg) error->all(FLERR,PAIR_ILLEGAL);
if (!*arg) error->all(FLERR,"Illegal pair_style lj/long/coul/long command");
for (i=0; option[i]&&strcmp(arg[0], option[i]); ++i);
switch (i) {
default: error->all(FLERR,PAIR_ILLEGAL);
default: error->all(FLERR,"Illegal pair_style lj/long/coul/long command");
case 0: ewald_order |= 1<<order; break;
case 2: ewald_off |= 1<<order;
case 1: break;
@ -88,17 +88,21 @@ void PairLJLongCoulLong::settings(int narg, char **arg)
ewald_order = 0;
options(arg, 6);
options(++arg, 1);
if (!comm->me && ewald_order & (1<<6)) error->warning(FLERR,PAIR_MIX);
if (!comm->me && ewald_order & (1<<6))
error->warning(FLERR,"Mixing forced for lj coefficients");
if (!comm->me && ewald_order == ((1<<1) | (1<<6)))
error->warning(FLERR,PAIR_LARGEST);
if (!*(++arg)) error->all(FLERR,PAIR_MISSING);
if (!((ewald_order^ewald_off) & (1<<1))) error->all(FLERR,PAIR_COUL_CUT);
error->warning(FLERR,"Using largest cut-off for lj/coul long long");
if (!*(++arg))
error->all(FLERR,"Cut-offs missing in pair_style lj/coul");
if (!((ewald_order^ewald_off) & (1<<1)))
error->all(FLERR,"Coulombic cut not supported in pair_style lj/coul");
cut_lj_global = force->numeric(*(arg++));
if (*arg && ((ewald_order & 0x42) == 0x42)) error->all(FLERR,PAIR_CUTOFF);
if (*arg && ((ewald_order & 0x42) == 0x42))
error->all(FLERR,"Only one cut-off allowed when requesting all long");
if (narg == 4) cut_coul = force->numeric(*arg);
else cut_coul = cut_lj_global;
if (allocated) { // reset explicit cuts
if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)

44
src/KSPACE/pair_lj_long_coul_long.h
View File

@ -68,3 +68,47 @@ class PairLJLongCoulLong : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
W: Mixing forced for lj coefficients
UNDOCUMENTED
W: Using largest cut-off for lj/coul long long
UNDOCUMENTED
E: Cut-offs missing in pair_style lj/coul
UNDOCUMENTED
E: Coulombic cut not supported in pair_style lj/coul
UNDOCUMENTED
E: Only one cut-off allowed when requesting all long
UNDOCUMENTED
E: Incorrect args for pair coefficients
UNDOCUMENTED
E: Invoking coulombic in pair style lj/coul requires atom attribute q
UNDOCUMENTED
E: Pair style requires a KSpace style
UNDOCUMENTED
E: Pair cutoff < Respa interior cutoff
UNDOCUMENTED
*/

13
src/KSPACE/pair_lj_long_tip4p_long.cpp
View File

@ -440,10 +440,6 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
#define PAIR_CUTOFF "Only one cut-off allowed when requesting all long"
#define PAIR_COUL_CUT "Coulombic cut not supported in pair_style lj/coul"
#define PAIR_LARGEST "Using largest cut-off for lj/coul long long"
#define PAIR_MIX "Mixing forced for lj coefficients"
void PairLJLongTIP4PLong::settings(int narg, char **arg)
{
@ -453,9 +449,12 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg)
ewald_order = 0;
options(arg, 6);
options(++arg, 1);
if (!comm->me && ewald_order&(1<<6)) error->warning(FLERR,PAIR_MIX);
if (!comm->me && ewald_order==((1<<1)|(1<<6))) error->warning(FLERR,PAIR_LARGEST);
if (!((ewald_order^ewald_off)&(1<<1))) error->all(FLERR,PAIR_COUL_CUT);
if (!comm->me && ewald_order&(1<<6))
error->warning(FLERR,"Mixing forced for lj coefficients");
if (!comm->me && ewald_order==((1<<1)|(1<<6)))
error->warning(FLERR,"Using largest cut-off for lj/coul long long");
if (!((ewald_order^ewald_off)&(1<<1)))
error->all(FLERR,"Coulombic cut not supported in pair_style lj/coul");
typeO = force->inumeric(arg[1]);
typeH = force->inumeric(arg[2]);
typeB = force->inumeric(arg[3]);

62
src/KSPACE/pair_lj_long_tip4p_long.h
View File

@ -58,30 +58,45 @@ class PairLJLongTIP4PLong : public PairLJLongCoulLong {
/* ERROR/WARNING messages:
E: TIP4P hydrogen is missing
The TIP4P pairwise computation failed to find the correct H atom
within a water molecule.
E: TIP4P hydrogen has incorrect atom type
The TIP4P pairwise computation found an H atom whose type does not
agree with the specified H type.
E: 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.
E: Pair style lj/cut/coul/long/tip4p requires atom IDs
W: Mixing forced for lj coefficients
There are no atom IDs defined in the system and the TIP4P potential
requires them to find O,H atoms with a water molecule.
UNDOCUMENTED
E: Pair style lj/cut/coul/long/tip4p requires newton pair on
W: Using largest cut-off for lj/coul long long
This is because the computation of constraint forces within a water
molecule adds forces to atoms owned by other processors.
UNDOCUMENTED
E: Pair style lj/cut/coul/long/tip4p requires atom attribute q
E: Coulombic cut not supported in pair_style lj/coul
The atom style defined does not have these attributes.
UNDOCUMENTED
E: Pair style is incompatible with KSpace style
E: Pair style lj/coul/tip4p requires atom IDs
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
UNDOCUMENTED
E: Pair style lj/coul/tip4p requires newton pair on
UNDOCUMENTED
E: Pair style lj/coul/tip4p requires atom attribute q
UNDOCUMENTED
E: Must use a bond style with TIP4P potential
@ -93,14 +108,27 @@ E: Must use an angle style with TIP4P potential
TIP4P potentials assume angles in water are constrained by a fix shake
command.
E: TIP4P hydrogen is missing
E: Water H epsilon must be 0.0 for pair style lj/coul/tip4p
The TIP4P pairwise computation failed to find the correct H atom
within a water molecule.
UNDOCUMENTED
E: TIP4P hydrogen has incorrect atom type
U: Pair style lj/cut/coul/long/tip4p requires atom IDs
The TIP4P pairwise computation found an H atom whose type does not
agree with the specified H type.
There are no atom IDs defined in the system and the TIP4P potential
requires them to find O,H atoms with a water molecule.
U: Pair style lj/cut/coul/long/tip4p requires newton pair on
This is because the computation of constraint forces within a water
molecule adds forces to atoms owned by other processors.
U: Pair style lj/cut/coul/long/tip4p requires atom attribute q
The atom style defined does not have these attributes.
U: Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
*/

54
src/KSPACE/pppm.h
View File

@ -256,10 +256,25 @@ W: System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0, which
is not valid for Ewald or PPPM.
W: Reducing PPPM order b/c stencil extends beyond neighbor processor
W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
LAMMPS is attempting this in order to allow the simulation
to run. It should not effect the PPPM accuracy.
UNDOCUMENTED
E: PPPM order < minimum allowed order
UNDOCUMENTED
E: PPPM grid stencil extends beyond nearest neighbor processor
UNDOCUMENTED
E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
E: Could not compute grid size!
UNDOCUMENTED
E: PPPM grid is too large
@ -267,21 +282,9 @@ The global PPPM grid is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 4096. You likely need to decrease the
requested accuracy.
E: PPPM order has been reduced to 0
E: Could not compute g_ewald
LAMMPS has attempted to reduce the PPPM order to enable the simulation
to run, but can reduce the order no further. Try increasing the
accuracy of PPPM by reducing the tolerance size, thus inducing a
larger PPPM grid.
E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
E: Cannot compute PPPM G
LAMMPS failed to compute a valid approximation for the PPPM g_ewald
factor that partitions the computation between real space and k-space.
UNDOCUMENTED
E: Out of range atoms - cannot compute PPPM
@ -303,4 +306,21 @@ E: Cannot (yet) use K-space slab correction with compute group/group
This option is not yet supported.
U: Reducing PPPM order b/c stencil extends beyond neighbor processor
LAMMPS is attempting this in order to allow the simulation
to run. It should not effect the PPPM accuracy.
U: PPPM order has been reduced to 0
LAMMPS has attempted to reduce the PPPM order to enable the simulation
to run, but can reduce the order no further. Try increasing the
accuracy of PPPM by reducing the tolerance size, thus inducing a
larger PPPM grid.
U: Cannot compute PPPM G
LAMMPS failed to compute a valid approximation for the PPPM g_ewald
factor that partitions the computation between real space and k-space.
*/

238
src/KSPACE/pppm_disp.h
View File

@ -359,69 +359,47 @@ 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 (yet) use PPPM_disp with triclinic box
E: Cannot (yet) use PPPMDisp with triclinic box
This feature is not yet supported.
UNDOCUMENTED
E: Cannot use PPPM_disp with 2d simulation
E: Cannot use PPPMDisp with 2d simulation
The kspace style pppm_disp cannot be used in 2d simulations. You can use
2d PPPM_disp in a 3d simulation; see the kspace_modify command.
UNDOCUMENTED
E: Kspace style with selected options requires atom attribute q
E: Cannot use nonperiodic boundaries with PPPMDisp
The atom style defined does not have these attributes.
Change the atom style or switch of the coulomb solver.
UNDOCUMENTED
E: Cannot use nonperiodic boundaries with PPPM_disp
E: Incorrect boundaries with slab PPPMDisp
For kspace style pppm_disp, all 3 dimensions must have periodic boundaries
unless you use the kspace_modify command to define a 2d slab with a
non-periodic z dimension.
UNDOCUMENTED
E: Incorrect boundaries with slab PPPM_disp
E: PPPMDisp coulomb order cannot be greater than %d
Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with PPPM_disp.
E: PPPM_disp coulomb order cannot be greater than %d
Self-explanatory.
E: PPPM_disp dispersion order cannot be greater than %d
Self-explanatory.
UNDOCUMENTED
E: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with a long-range
Coulombic and Dispersion component be selected.
E: Unsupported mixing rule in kspace_style pppm_disp for pair_style %s
E: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s
PPPM_disp requires arithemtic or geometric mixing rules.
UNDOCUMENTED
E: Unsupported order in kspace_style pppm_disp pair_style %s
E: Unsupported order in kspace_style pppm/disp pair_style %s
PPPM_disp only works for 1/r and 1/r^6 potentials
UNDOCUMENTED
W: Charges are set, but coulombic long-range solver is not used.
W: Charges are set, but coulombic solver is not used
Charges have been specified, however, calculations are performed
as if they were zero.
UNDOCUMENTED
E: Bond and angle potentials must be defined for TIP4P
E: Kspace style with selected options requires atom attribute q
Cannot use TIP4P pair potential unless bond and angle potentials
are defined.
E: Bad TIP4P angle type for PPPM_disp/TIP4P
Specified angle type is not valid.
E: Bad TIP4P bond type for PPPM_disp/TIP4P
Specified bond type is not valid.
The atom style defined does not have these attributes.
Change the atom style or switch of the coulomb solver.
E: Cannot use kspace solver with selected options on system with no charge
@ -433,47 +411,66 @@ W: System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0, which
is not valid for Ewald or PPPM coulombic solvers.
W: Reducing PPPM_disp Coulomb order b/c stencil extends beyond neighbor processor
E: Bond and angle potentials must be defined for TIP4P
LAMMPS is attempting this in order to allow the simulation
to run. It should not effect the PPPM_disp accuracy.
Cannot use TIP4P pair potential unless bond and angle potentials
are defined.
W: Reducing PPPM_disp Dispersion order b/c stencil extends beyond neighbor processor
E: Bad TIP4P angle type for PPPMDisp/TIP4P
LAMMPS is attempting this in order to allow the simulation
to run. It should not effect the PPPM_disp accuracy.
UNDOCUMENTED
E: PPPM_disp Coulomb grid is too large
E: Bad TIP4P bond type for PPPMDisp/TIP4P
The global PPPM_disp grid for Coulomb interactions is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 16384. You likely need to decrease the
requested precision.
UNDOCUMENTED
E: PPPM_grid Dispersion grid is too large
W: Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor.
One of the PPPM_disp grids for Dispersion interactions is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 16384. You likely need to decrease the
requested precision.
UNDOCUMENTED
E: Coulomb PPPM_disp order has been reduced to 0
E: PPPMDisp Coulomb grid is too large
LAMMPS has attempted to reduce the PPPM_disp coulomb order to enable the simulation
to run, but can reduce the order no further. Try increasing the
accuracy of PPPM_disp coulomb by reducing the tolerance size, thus inducing a
larger PPPM_disp coulomb grid.
UNDOCUMENTED
E: Dispersion PPPM_disp order has been reduced to 0
E: Coulomb PPPMDisp order has been reduced below minorder
LAMMPS has attempted to reduce the PPPM_disp dispersion order to enable the simulation
to run, but can reduce the order no further. Try increasing the
accuracy of PPPM_disp dispersion by reducing the tolerance size, thus inducing a
larger PPPM_disp dispersion grid.
UNDOCUMENTED
E: Cannot compute PPPM_disp g_ewald
W: Reducing PPPMDisp Dispersion order b/c stencil extends beyond neighbor processor
LAMMPS failed to compute a valid approximation for the PPPM_disp g_ewald
factor that partitions the computation between real space and k-space
for Coulomb interactions.
UNDOCUMENTED
E: PPPMDisp Dispersion grid is too large
UNDOCUMENTED
E: Dispersion PPPMDisp order has been reduced below minorder
UNDOCUMENTED
E: PPPM grid stencil extends beyond nearest neighbor processor
UNDOCUMENTED
E: epsilon or sigma reference not set by pair style in PPPMDisp
UNDOCUMENTED
E: KSpace accuracy too large to estimate G vector
UNDOCUMENTED
E: Could not compute grid size for Coulomb interaction!
UNDOCUMENTED
E: Could not compute g_ewald
UNDOCUMENTED
E: Could not adjust g_ewald_6
UNDOCUMENTED
E: Cannot compute initial g_ewald_disp
@ -481,13 +478,112 @@ LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
factor that partitions the computation between real space and k-space
for Disptersion interactions.
E: Cannot compute final g_ewald_disp
E: Could not compute grid size for Dispersion!
UNDOCUMENTED
E: Out of range atoms - cannot compute PPPMDisp
UNDOCUMENTED
U: Cannot (yet) use PPPM_disp with triclinic box
This feature is not yet supported.
U: Cannot use PPPM_disp with 2d simulation
The kspace style pppm_disp cannot be used in 2d simulations. You can use
2d PPPM_disp in a 3d simulation; see the kspace_modify command.
U: Cannot use nonperiodic boundaries with PPPM_disp
For kspace style pppm_disp, all 3 dimensions must have periodic boundaries
unless you use the kspace_modify command to define a 2d slab with a
non-periodic z dimension.
U: Incorrect boundaries with slab PPPM_disp
Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with PPPM_disp.
U: PPPM_disp coulomb order cannot be greater than %d
Self-explanatory.
U: PPPM_disp dispersion order cannot be greater than %d
Self-explanatory.
U: Unsupported mixing rule in kspace_style pppm_disp for pair_style %s
PPPM_disp requires arithemtic or geometric mixing rules.
U: Unsupported order in kspace_style pppm_disp pair_style %s
PPPM_disp only works for 1/r and 1/r^6 potentials
U: Charges are set, but coulombic long-range solver is not used.
Charges have been specified, however, calculations are performed
as if they were zero.
U: Bad TIP4P angle type for PPPM_disp/TIP4P
Specified angle type is not valid.
U: Bad TIP4P bond type for PPPM_disp/TIP4P
Specified bond type is not valid.
U: Reducing PPPM_disp Coulomb order b/c stencil extends beyond neighbor processor
LAMMPS is attempting this in order to allow the simulation
to run. It should not effect the PPPM_disp accuracy.
U: Reducing PPPM_disp Dispersion order b/c stencil extends beyond neighbor processor
LAMMPS is attempting this in order to allow the simulation
to run. It should not effect the PPPM_disp accuracy.
U: PPPM_disp Coulomb grid is too large
The global PPPM_disp grid for Coulomb interactions is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 16384. You likely need to decrease the
requested precision.
U: PPPM_grid Dispersion grid is too large
One of the PPPM_disp grids for Dispersion interactions is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 16384. You likely need to decrease the
requested precision.
U: Coulomb PPPM_disp order has been reduced to 0
LAMMPS has attempted to reduce the PPPM_disp coulomb order to enable the simulation
to run, but can reduce the order no further. Try increasing the
accuracy of PPPM_disp coulomb by reducing the tolerance size, thus inducing a
larger PPPM_disp coulomb grid.
U: Dispersion PPPM_disp order has been reduced to 0
LAMMPS has attempted to reduce the PPPM_disp dispersion order to enable the simulation
to run, but can reduce the order no further. Try increasing the
accuracy of PPPM_disp dispersion by reducing the tolerance size, thus inducing a
larger PPPM_disp dispersion grid.
U: Cannot compute PPPM_disp g_ewald
LAMMPS failed to compute a valid approximation for the PPPM_disp g_ewald
factor that partitions the computation between real space and k-space
for Coulomb interactions.
U: Cannot compute final g_ewald_disp
LAMMPS failed to compute a final value for the PPPM_disp g_ewald_6
factor that partitions the computation between real space and k-space
for Disptersion interactions.
E: Out of range atoms - cannot compute PPPM_disp
U: Out of range atoms - cannot compute PPPM_disp
One or more atoms are attempting to map their charge to a PPPM_disp grid
point that is not owned by a processor. This is likely for one of two

6
src/KSPACE/pppm_disp_tip4p.h
View File

@ -50,7 +50,7 @@ class PPPMDispTIP4P : public PPPMDisp {
/* ERROR/WARNING messages:
E: Kspace style pppm/tip4p requires newton on
E: Kspace style pppm/disp/tip4p requires newton on
UNDOCUMENTED
@ -80,4 +80,8 @@ E: TIP4P hydrogen has incorrect atom type
The TIP4P pairwise computation found an H atom whose type does not
agree with the specified H type.
U: Kspace style pppm/tip4p requires newton on
UNDOCUMENTED
*/

83
src/KSPACE/pppm_old.h
View File

@ -165,3 +165,86 @@ class PPPMOld : public KSpace {
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Cannot (yet) use PPPM with triclinic box
UNDOCUMENTED
E: Cannot use PPPM with 2d simulation
UNDOCUMENTED
E: Kspace style requires atom attribute q
UNDOCUMENTED
E: Cannot use nonperiodic boundaries with PPPM
UNDOCUMENTED
E: Incorrect boundaries with slab PPPM
UNDOCUMENTED
E: PPPM order cannot be < 2 or > than %d
UNDOCUMENTED
E: KSpace style is incompatible with Pair style
UNDOCUMENTED
E: Bond and angle potentials must be defined for TIP4P
UNDOCUMENTED
E: Bad TIP4P angle type for PPPM/TIP4P
UNDOCUMENTED
E: Bad TIP4P bond type for PPPM/TIP4P
UNDOCUMENTED
E: Cannot use kspace solver on system with no charge
UNDOCUMENTED
W: System is not charge neutral, net charge = %g
UNDOCUMENTED
W: Reducing PPPM order b/c stencil extends beyond neighbor processor
UNDOCUMENTED
E: PPPM grid is too large
UNDOCUMENTED
E: PPPM order has been reduced to 0
UNDOCUMENTED
E: KSpace accuracy must be > 0
UNDOCUMENTED
E: Cannot compute PPPM G
UNDOCUMENTED
E: Out of range atoms - cannot compute PPPM
UNDOCUMENTED
E: Cannot (yet) use K-space slab correction with compute group/group
UNDOCUMENTED
*/

76
src/MC/fix_gcmc.h
View File

@ -119,15 +119,26 @@ 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: Fix GCMC region does not support a bounding box
UNDOCUMENTED
E: Fix GCMC region cannot be dynamic
UNDOCUMENTED
E: Fix GCMC region extends outside simulation box
UNDOCUMENTED
E: Region ID for fix GCMC does not exist
UNDOCUMENTED
E: Invalid atom type in fix GCMC command
The atom type specified in the GCMC command does not exist.
E: 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.
E: Fix GCMC cannot exchange individual atoms belonging to a molecule
This is an error since you should not delete only one atom of a molecule.
@ -141,6 +152,17 @@ been set to non-zero positive values by the user. This is an error since
all atoms in the fix GCMC group are eligible for deletion, rotation, and
translation and therefore must have valid molecule ids.
E: Fix GCMC molecule command requires that atoms have molecule attributes
Should not choose the GCMC molecule feature if no molecules are being
simulated. The general molecule flag is off, but GCMC's molecule flag
is on.
E: Fix GCMC incompatible with given pair_style
Some pair_styles do not provide single-atom energies, which are needed
by fix GCMC.
E: Cannot use fix GCMC in a 2d simulation
Fix GCMC is set up to run in 3d only. No 2d simulations with fix GCMC
@ -151,32 +173,20 @@ E: Cannot use fix GCMC with a triclinic box
Fix GCMC is set up to run with othogonal boxes only. Simulations with
triclinic boxes and fix GCMC are not allowed.
E: Fix GCMC molecule command requires that atoms have molecule attributes
E: Could not find fix group ID
Should not choose the GCMC molecule feature if no molecules are being
simulated. The general molecule flag is off, but GCMC's molecule flag
is on.
E: Fix GCMC could not find any atoms in the user-supplied template molecule
When using the molecule option with fix GCMC, the user must supply a
template molecule in the usual LAMMPS data file with its molecule id
specified in the fix GCMC command as the "type" of the exchanged gas.
E: Fix GCMC incompatible with given pair_style
Some pair_styles do not provide single-atom energies, which are needed
by fix GCMC.
E: Fix GCMC incorrect number of atoms per molecule
The number of atoms in each gas molecule was not computed correctly.
UNDOCUMENTED
E: Illegal fix GCMC gas mass <= 0
The computed mass of the designated gas molecule or atom type was less
than or equal to zero.
E: 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.
E: Fix GCMC ran out of available molecule IDs
This is a code limitation where more than MAXSMALLINT (usually around
@ -184,13 +194,23 @@ two billion) molecules have been created. The code needs to be
modified to either allow molecule ID recycling or use bigger ints for
molecule IDs. A work-around is to run shorter simulations.
W: Fix GCMC fix group should be all
E: Fix GCMC could not find any atoms in the user-supplied template molecule
When using the molecule option with fix GCMC, the user must supply a
template molecule in the usual LAMMPS data file with its molecule id
specified in the fix GCMC command as the "type" of the exchanged gas.
E: Fix GCMC incorrect number of atoms per molecule
The number of atoms in each gas molecule was not computed correctly.
U: Fix GCMC fix group should be all
Fix GCMC will ignore the fix group specified by the user. User should
set the fix group to "all". Fix GCMC will overwrite the user-specified
fix group with a group consisting of all GCMC gas atoms.
E: Fix GCMC region does not support a bounding box
U: Fix GCMC region does not support a bounding box
Not all regions represent bounded volumes. You cannot use
such a region with the fix GCMC command.
@ -205,6 +225,8 @@ Self-explanatory.
E: Region ID for fix GCMC does not exist
Self-explanatory.
Self-explanatory.
*/

2
src/MOLECULE/angle_hybrid.h
View File

@ -66,7 +66,7 @@ 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: Angle style hybrid cannot use same pair style twice
E: Angle style hybrid cannot use same angle style twice
Self-explanatory.

6
src/MOLECULE/dihedral_hybrid.h
View File

@ -58,6 +58,12 @@ class DihedralHybrid : public Dihedral {
/* ERROR/WARNING messages:
E: 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.
E: Dihedral style hybrid cannot use same dihedral style twice
Self-explanatory.

4
src/MOLECULE/improper_hybrid.h
View File

@ -57,6 +57,10 @@ class ImproperHybrid : public Improper {
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Improper style hybrid cannot use same improper style twice
Self-explanatory.

4
src/RIGID/fix_rigid.h
View File

@ -176,6 +176,10 @@ E: Fix rigid langevin period must be > 0.0
Self-explanatory.
E: Fix rigid nvt/npt/nph dilate group ID does not exist
UNDOCUMENTED
E: One or zero atoms in rigid body
Any rigid body defined by the fix rigid command must contain 2 or more

48
src/RIGID/fix_rigid_nh.h
View File

@ -102,24 +102,14 @@ inline double FixRigidNH::maclaurin_series(double x)
/* ERROR/WARNING messages:
E: Illegal ... command
E: Fix rigid npt/nph period must be > 0.0
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: Target temperature for fix rigid nvt/npt cannot be 0.0
Self-explanatory.
UNDOCUMENTED
E: Invalid fix rigid npt/nph command for a 2d simulation
Cannot control z dimension in a 2d model.
E: Fix rigid npt/nph dilate group ID does not exist
Self-explanatory.
E: Invalid fix rigid npt/nph command pressure settings
If multiple dimensions are coupled, those dimensions must be
@ -138,17 +128,31 @@ E: Fix rigid nvt/npt/nph damping parameters must be > 0.0
Self-explanatory.
E: Fix rigid npt/nph dilate group ID does not exist
Self-explanatory.
E: Temp ID for fix rigid npt/nph does not exist
UNDOCUMENTED
E: fix rigid npt/nph does not yet allow triclinic box
UNDOCUMENTED
E: Cannot use fix rigid npt/nph and fix deform on same component of stress tensor
This would be changing the same box dimension twice.
E: Temperature ID for fix rigid npt/nph does not exist
E: Press ID for fix rigid npt/nph does not exist
Self-explanatory.
UNDOCUMENTED
E: Pressure ID for fix rigid npt/nph does not exist
E: Illegal ... command
Self-explanatory.
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: Could not find fix_modify temperature ID
@ -175,4 +179,16 @@ E: Fix_modify pressure ID does not compute pressure
The compute ID assigned to the fix must compute pressure.
U: Target temperature for fix rigid nvt/npt cannot be 0.0
Self-explanatory.
U: Temperature ID for fix rigid npt/nph does not exist
Self-explanatory.
U: Pressure ID for fix rigid npt/nph does not exist
Self-explanatory.
*/

16
src/RIGID/fix_rigid_nph.h
View File

@ -35,3 +35,19 @@ class FixRigidNPH : public FixRigidNH {
#endif
#endif
/* ERROR/WARNING messages:
E: Pressure control must be used with fix nph
UNDOCUMENTED
E: Temperature control must not be used with fix nph
UNDOCUMENTED
E: Target pressure for fix rigid/nph cannot be 0.0
UNDOCUMENTED
*/

28
src/RIGID/fix_rigid_npt.h
View File

@ -35,3 +35,31 @@ class FixRigidNPT : public FixRigidNH {
#endif
#endif
/* ERROR/WARNING messages:
E: Did not set temp or press for fix rigid/npt
UNDOCUMENTED
E: Target temperature for fix rigid/npt cannot be 0.0
UNDOCUMENTED
E: Target pressure for fix rigid/npt cannot be 0.0
UNDOCUMENTED
E: Fix rigid/npt period must be > 0.0
UNDOCUMENTED
E: Illegal ... command
UNDOCUMENTED
E: Fix_modify order must be 3 or 5
UNDOCUMENTED
*/

24
src/RIGID/fix_rigid_nvt.h
View File

@ -34,3 +34,27 @@ class FixRigidNVT : public FixRigidNH {
#endif
#endif
/* ERROR/WARNING messages:
E: Did not set temp for fix rigid/nvt
UNDOCUMENTED
E: Target temperature for fix rigid/nvt cannot be 0.0
UNDOCUMENTED
E: Fix rigid/nvt period must be > 0.0
UNDOCUMENTED
E: Illegal ... command
UNDOCUMENTED
E: Fix_modify order must be 3 or 5
UNDOCUMENTED
*/

128
src/RIGID/fix_rigid_small.h
View File

@ -172,40 +172,18 @@ 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: Fix rigid molecule requires atom attribute molecule
E: Fix rigid/small langevin period must be > 0.0
Self-explanatory.
UNDOCUMENTED
E: Could not find fix rigid group ID
E: Fix rigid/small requires atom attribute molecule
A group ID used in the fix rigid command does not exist.
E: One or more atoms belong to multiple rigid bodies
Two or more rigid bodies defined by the fix rigid command cannot
contain the same atom.
UNDOCUMENTED
E: No rigid bodies defined
The fix specification did not end up defining any rigid bodies.
E: Fix rigid z force cannot be on for 2d simulation
Self-explanatory.
E: Fix rigid xy torque cannot be on for 2d simulation
Self-explanatory.
E: Fix rigid langevin period must be > 0.0
Self-explanatory.
E: One or zero atoms in rigid body
Any rigid body defined by the fix rigid command must contain 2 or more
atoms.
W: More than one fix rigid
It is not efficient to use fix rigid more than once.
@ -223,9 +201,9 @@ the atoms in one or more rigid bodies, so the change in
degrees-of-freedom for the atoms in those partial rigid bodies will
not be accounted for.
E: Fix rigid atom has non-zero image flag in a non-periodic dimension
E: Fix rigid/small atom has non-zero image flag in a non-periodic dimension
You cannot set image flags for non-periodic dimensions.
UNDOCUMENTED
E: Insufficient Jacobi rotations for rigid body
@ -236,19 +214,105 @@ E: Fix rigid: Bad principal moments
The principal moments of inertia computed for a rigid body
are not within the required tolerances.
E: Cannot open fix rigid infile %s
E: Rigid body atoms %d %d missing on proc %d at step %ld
UNDOCUMENTED
E: Unexpected end of fix rigid file
E: BAD AAA
UNDOCUMENTED
E: Incorrect rigid body format in fix rigid file
E: BAD BBB
UNDOCUMENTED
E: Invalid rigid body ID in fix rigid file
E: BAD CCC
UNDOCUMENTED
E: BAD DDD
UNDOCUMENTED
E: BAD EEE
UNDOCUMENTED
E: BAD FFF
UNDOCUMENTED
E: BAD GGG
UNDOCUMENTED
E: BAD HHH
UNDOCUMENTED
E: BAD III
UNDOCUMENTED
E: BAD JJJ
UNDOCUMENTED
E: BAD KKK
UNDOCUMENTED
E: BAD LLL
UNDOCUMENTED
U: Fix rigid molecule requires atom attribute molecule
Self-explanatory.
U: Could not find fix rigid group ID
A group ID used in the fix rigid command does not exist.
U: One or more atoms belong to multiple rigid bodies
Two or more rigid bodies defined by the fix rigid command cannot
contain the same atom.
U: Fix rigid z force cannot be on for 2d simulation
Self-explanatory.
U: Fix rigid xy torque cannot be on for 2d simulation
Self-explanatory.
U: Fix rigid langevin period must be > 0.0
Self-explanatory.
U: One or zero atoms in rigid body
Any rigid body defined by the fix rigid command must contain 2 or more
atoms.
U: Fix rigid atom has non-zero image flag in a non-periodic dimension
You cannot set image flags for non-periodic dimensions.
U: Cannot open fix rigid infile %s
UNDOCUMENTED
U: Unexpected end of fix rigid file
UNDOCUMENTED
U: Incorrect rigid body format in fix rigid file
UNDOCUMENTED
U: Invalid rigid body ID in fix rigid file
UNDOCUMENTED

12
src/SHOCK/fix_append_atoms.h
View File

@ -64,6 +64,10 @@ 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: Fix append/atoms requires a lattice be defined
UNDOCUMENTED
E: Only zhi currently implemented for fix append/atoms
Self-explanatory.
@ -78,6 +82,10 @@ E: Bad fix ID in fix append/atoms command
The value of the fix_id for keyword spatial must start with the suffix
f_.
E: Must define lattice to append/atoms
A lattice must be defined before using this fix.
E: Cannot use append/atoms in periodic dimension
The boundary style of the face where atoms are added can not be of
@ -96,8 +104,4 @@ E: Fix ID for fix ave/spatial does not exist
Self-explanatory.
E: Must define lattice to append/atoms
A lattice must be defined before using this fix.
*/

4
src/SRD/fix_srd.h
View File

@ -340,6 +340,10 @@ W: SRD particle %d started inside big particle %d on step %ld bounce %d
See the inside keyword if you want this message to be an error vs
warning.
W: SRD particle %d started inside big particle %d on step %ld bounce %d
UNDOCUMENTED
E: Bad quadratic solve for particle/line collision
This is an internal error. It should nornally not occur.

8
src/VORONOI/compute_voronoi_atom.h
View File

@ -50,4 +50,12 @@ 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: Compute voronoi/atom not allowed for triclinic boxes
This is a current restriction of this command.
W: More than one compute voronoi/atom command
It is not efficient to use compute voronoi/atom more than once.
*/

5
src/atom.h
View File

@ -291,6 +291,11 @@ E: Invalid atom ID in Bonus section of data file
Atom IDs must be positive integers and within range of defined
atoms.
E: Invalid atom ID in Bodies section of data file
Atom IDs must be positive integers and within range of defined
atoms.
E: Invalid atom ID in Bonds section of data file
Atom IDs must be positive integers and within range of defined

4
src/atom_vec.h
View File

@ -103,6 +103,10 @@ class AtomVec : protected Pointers {
/* ERROR/WARNING messages:
E: Invalid atom_style command
Self-explanatory.
E: USER-CUDA package requires a cuda enabled atom_style
Self-explanatory.

28
src/atom_vec_body.h
View File

@ -112,9 +112,17 @@ class AtomVecBody : public AtomVec {
/* ERROR/WARNING messages:
E: Atom_style tri can only be used in 3d simulations
E: Internal error in atom_style body
Self-explanatory.
This error should not occur. Contact the developers.
E: Invalid atom_style body command
No body style argument was provided.
E: Invalid body style
The choice of body style is unknown.
E: Per-processor system is too big
@ -133,22 +141,8 @@ E: Invalid density in Atoms section of data file
Density value cannot be <= 0.0.
E: Assigning tri parameters to non-tri atom
E: Assigning body parameters to non-body atom
Self-explanatory.
E: Invalid shape in Triangles section of data file
Two or more of the triangle corners are duplicate points.
E: Inconsistent triangle in data file
The centroid of the triangle as defined by the corner points is not
the atom coordinate.
E: Insufficient Jacobi rotations for triangle
The calculation of the intertia tensor of the triangle failed. This
should not happen if it is a reasonably shaped triangle.
*/

10
src/atom_vec_hybrid.h
View File

@ -82,17 +82,11 @@ class AtomVecHybrid : public AtomVec {
/* ERROR/WARNING messages:
E: 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.
E: Atom style hybrid cannot use same atom style twice
E: Atom style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Atom style hybrid cannot have hybrid as an argument
E: Atom style hybrid cannot use same atom style twice
Self-explanatory.

2
src/bond_hybrid.h
View File

@ -68,7 +68,7 @@ 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: Bond style hybrid cannot use same pair style twice
E: Bond style hybrid cannot use same bond style twice
Self-explanatory.

5
src/comm.h
View File

@ -133,6 +133,11 @@ class Comm : protected Pointers {
/* ERROR/WARNING messages:
W: OMP_NUM_THREADS environment is not set.
This environment variable must be set appropriately to use the
USER-OMP pacakge.
E: Bad grid of processors
The 3d grid of processors defined by the processors command does not

4
src/compute_contact_atom.h
View File

@ -54,6 +54,10 @@ 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: Compute contact/atom requires atom style sphere
Self-explanatory.
E: Compute contact/atom requires a pair style be defined
Self-explantory.

6
src/compute_erotate_sphere_atom.h
View File

@ -51,7 +51,11 @@ 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.
W: More than one compute erorate/sphere/atom
E: Compute erotate/sphere/atom requires atom style sphere
Self-explanatory.
W: More than one compute erotate/sphere/atom
It is not efficient to use compute erorate/sphere/atom more than once.

4
src/compute_inertia_molecule.h
View File

@ -54,11 +54,11 @@ 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: Compute com/molecule requires molecular atom style
E: Compute inertia/molecule requires molecular atom style
Self-explanatory.
E: Molecule count changed in compute com/molecule
E: Molecule count changed in compute inertia/molecule
Number of molecules must remain constant over time.

8
src/displace_atoms.h
View File

@ -67,6 +67,14 @@ E: Use of displace_atoms with undefined lattice
Must use lattice command with displace_atoms command if units option
is set to lattice.
E: Invalid displace_atoms rotate axis for 2d
Axis must be in z direction.
E: Zero length rotation vector with displace_atoms
Self-explanatory.
W: Lost atoms via displace_atoms: original %ld current %ld
The command options you have used caused atoms to be lost.

36
src/domain.h
View File

@ -159,20 +159,50 @@ E: Triclinic box skew is too large
The displacement in a skewed direction must be less than half the box
length in that dimension. E.g. the xy tilt must be between -half and
+half of the x box length. This constraint can be relaxed by increasing
the value of DELTATILT defined in domain.cpp.
+half of the x box length. This constraint can be relaxed by using
the box tilt command.
W: Triclinic box skew is large
The displacement in a skewed direction is normally required to be less
than half the box length in that dimension. E.g. the xy tilt must be
between -half and +half of the x box length. You have relaxed the
constraint using the box tilt command, but the warning means that a
LAMMPS simulation may be inefficient as a result.
E: Illegal simulation box
The lower bound of the simulation box is greater than the upper bound.
E: Bond atom missing in image check
The 2nd atom in a particular bond is missing on this processor.
Typically this is because the pairwise cutoff is set too short or the
bond has blown apart and an atom is too far away.
W: Inconsistent image flags
The image flags for a pair on bonded atoms appear to be inconsistent.
Inconstent means that when the coordinates of the two atoms
are unwrapped using the image flags, the two atoms are far apart.
Specifically they are further apart than half a periodic box length.
Or they are more than a box length apart in a non-periodic dimension.
This is usually due to the initial data file not having correct
image flags for the 2 atoms in a bond that straddles a periodic
boundary. They should be different by 1 in that case.
This is a warning because inconsistent image flags will not cause
problems for dynamics or most LAMMPS simulations. However they can
cause problems when such atoms are used with the fix rigid or
replicate commands.
E: Bond atom missing in box size check
The 2nd atoms needed to compute a particular bond is missing on this
processor. Typically this is because the pairwise cutoff is set too
short or the bond has blown apart and an atom is too far away.
E: Bond/angle/dihedral extent > half of periodic box length
W: Bond/angle/dihedral extent > half of periodic box length
This is a restriction because LAMMPS can be confused about which image
of an atom in the bonded interaction is the correct one to use.

5
src/dump_custom.h
View File

@ -183,6 +183,11 @@ E: Invalid attribute in dump custom command
Self-explantory.
E: Dump_modify format string is too short
There are more fields to be dumped in a line of output than
your format string specifies.
E: Could not find dump custom compute ID
The compute ID needed by dump custom to compute a per-atom quantity

6
src/fix_adapt.h
View File

@ -100,7 +100,11 @@ E: Fix adapt requires atom attribute diameter
The atom style being used does not specify an atom diameter.
E: Fix adapt requires atom attribute charge
E: Fix adapt requires atom attribute charge
UNDOCUMENTED
U: Fix adapt requires atom attribute charge
The atom style being used does not specify an atom charge.

2
src/fix_balance.h
View File

@ -84,7 +84,7 @@ E: Cannot open fix balance output file
Self-explanatory.
E: Cannot yet use fix balance with PPPM
U: Cannot yet use fix balance with PPPM
This is a current limitation of LAMMPS.

12
src/fix_box_relax.h
View File

@ -125,11 +125,9 @@ When specifying an off-diagonal pressure component, the 2nd of the two
dimensions must be periodic. E.g. if the xy component is specified,
then the y dimension must be periodic.
E: Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension"
E: Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension
When specifying scaling on a tilt factor component, the 2nd of the two
dimensions must be periodic. E.g. if the xy component is specified,
then the y dimension must be periodic.
UNDOCUMENTED
E: Cannot use fix box/relax with both relaxation and scaling on a tilt factor
@ -193,4 +191,10 @@ E: Fix_modify pressure ID does not compute pressure
The compute ID assigned to the fix must compute pressure.
U: Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension"
When specifying scaling on a tilt factor component, the 2nd of the two
dimensions must be periodic. E.g. if the xy component is specified,
then the y dimension must be periodic.
*/

12
src/fix_heat.h
View File

@ -65,6 +65,14 @@ E: Region ID for fix heat does not exist
Self-explanatory.
E: Variable name for fix heat does not exist
UNDOCUMENTED
E: Variable for fix heat is invalid style
UNDOCUMENTED
E: Fix heat group has no atoms
Self-explanatory.
@ -74,4 +82,8 @@ E: Fix heat kinetic energy went negative
This will cause the velocity rescaling about to be performed by fix
heat to be invalid.
E: Fix heat kinetic energy of an atom went negative
UNDOCUMENTED
*/

4
src/fix_langevin.h
View File

@ -85,11 +85,11 @@ E: Fix langevin period must be > 0.0
The time window for temperature relaxation must be > 0
E: Fix langevin angmom requires atom style ellipsoid
E: Fix langevin omega requires atom style sphere
Self-explanatory.
E: Fix langevin omega requires atom style sphere
E: Fix langevin angmom requires atom style ellipsoid
Self-explanatory.

8
src/fix_move.h
View File

@ -112,9 +112,9 @@ E: Use of fix move with undefined lattice
Must use lattice command with fix move command if units option is
set to lattice.
E: Fix move cannot have 0 length rotation vector
E: Zero length rotation vector with fix move
Self-explanatory.
UNDOCUMENTED
E: Variable name for fix move does not exist
@ -132,4 +132,8 @@ E: Resetting timestep is not allowed with fix move
This is because fix move is moving atoms based on elapsed time.
U: Fix move cannot have 0 length rotation vector
Self-explanatory.
*/

8
src/fix_wall.h
View File

@ -78,11 +78,11 @@ E: Fix wall cutoff <= 0.0
Self-explanatory.
E: Cannot use fix wall in periodic dimension
E: Cannot use fix wall zlo/zhi for a 2d simulation
Self-explanatory.
E: Cannot use fix wall zlo/zhi for a 2d simulation
E: Cannot use fix wall in periodic dimension
Self-explanatory.
@ -99,4 +99,8 @@ E: Variable for fix wall is invalid style
Only equal-style variables can be used.
E: Variable evaluation in fix wall gave bad value
UNDOCUMENTED
*/

8
src/group.h
View File

@ -116,6 +116,14 @@ E: Group region ID does not exist
A region ID used in the group command does not exist.
E: Variable name for group does not exist
UNDOCUMENTED
E: Variable for group is invalid style
UNDOCUMENTED
E: Group ID does not exist
A group ID used in the group command does not exist.

20
src/input.h
View File

@ -130,10 +130,6 @@ E: Label wasn't found in input script
Self-explanatory.
E: Input line too long: %s
This is a hard (very large) limit defined in the input.cpp file.
E: Unknown command: %s
The command is not known to LAMMPS. Check the input script.
@ -165,10 +161,6 @@ E: Substitution for illegal variable
Input script line contained a variable that could not be substituted
for.
E: Input line too long after variable substitution
This is a hard (very large) limit defined in the input.cpp file.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@ -226,6 +218,10 @@ E: Boundary command after simulation box is defined
The boundary command cannot be used after a read_data, read_restart,
or create_box command.
E: Box command after simulation box is defined
UNDOCUMENTED
E: Dihedral_coeff command before simulation box is defined
The dihedral_coeff command cannot be used before a read_data,
@ -328,4 +324,12 @@ E: Units command after simulation box is defined
The units command cannot be used after a read_data, read_restart, or
create_box command.
U: Input line too long: %s
This is a hard (very large) limit defined in the input.cpp file.
U: Input line too long after variable substitution
This is a hard (very large) limit defined in the input.cpp file.
*/

18
src/kspace.h
View File

@ -156,6 +156,19 @@ class KSpace : protected Pointers {
/* ERROR/WARNING messages:
E: KSpace solver requires a pair style
UNDOCUMENTED
E: KSpace style is incompatible with Pair style
UNDOCUMENTED
W: For better accuracy use 'pair_modify table 0'
The user-specified force accuracy cannot be achieved unless the table
feature is disabled by using 'pair_modify table 0'.
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@ -171,9 +184,4 @@ W: Kspace_modify slab param < 2.0 may cause unphysical behavior
The kspace_modify slab parameter should be larger to insure periodic
grids padded with empty space do not overlap.
W: For better accuracy use 'pair_modify table 0'
The user-specified force accuracy cannot be achieved unless the table
feature is disabled by using 'pair_modify table 0'.
*/

8
src/lammps.h
View File

@ -145,13 +145,13 @@ E: Small, tag, big integers are not sized correctly
See description of these 3 data types in src/lmptype.h.
E: 64-bit atom IDs are not yet supported
See description of this data type in src/lmptype.h.
E: Cannot use -cuda on without USER-CUDA installed
The USER-CUDA package must be installed via "make yes-user-cuda"
before LAMMPS is built.
U: 64-bit atom IDs are not yet supported
See description of this data type in src/lmptype.h.
*/

8
src/library.h
View File

@ -47,4 +47,12 @@ void lammps_scatter_atoms(void *, char *, int, int, void *);
/* ERROR/WARNING messages:
W: Library error in lammps_gather_atoms
UNDOCUMENTED
W: Library error in lammps_scatter_atoms
UNDOCUMENTED
*/

12
src/neigh_bond.h
View File

@ -19,6 +19,10 @@ The 2nd atom needed to compute a particular bond is missing on this
processor. Typically this is because the pairwise cutoff is set too
short or the bond has blown apart and an atom is too far away.
E: Bond extent > half of periodic box length
UNDOCUMENTED
E: Angle atoms %d %d %d missing on proc %d at step %ld
One or more of 3 atoms needed to compute a particular angle are
@ -26,6 +30,10 @@ missing on this processor. Typically this is because the pairwise
cutoff is set too short or the angle has blown apart and an atom is
too far away.
E: Angle extent > half of periodic box length
UNDOCUMENTED
E: Dihedral atoms %d %d %d %d missing on proc %d at step %ld
One or more of 4 atoms needed to compute a particular dihedral are
@ -33,6 +41,10 @@ missing on this processor. Typically this is because the pairwise
cutoff is set too short or the dihedral has blown apart and an atom is
too far away.
E: Dihedral/improper extent > half of periodic box length
UNDOCUMENTED
E: Improper atoms %d %d %d %d missing on proc %d at step %ld
One or more of 4 atoms needed to compute a particular improper are

4
src/neighbor.h
View File

@ -329,6 +329,10 @@ E: Invalid atom type in neighbor exclusion list
Atom types must range from 1 to Ntypes inclusive.
W: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies
UNDOCUMENTED
E: Neighbor include group not allowed with ghost neighbors
This is a current restriction within LAMMPS.

4
src/pair.h
View File

@ -236,6 +236,10 @@ E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Pair style requres a KSpace style
UNDOCUMENTED
E: Pair style does not support pair_write
The pair style does not have a single() function, so it can

8
src/pair_coul_dsf.h
View File

@ -55,6 +55,14 @@ class PairCoulDSF : public Pair {
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Incorrect args for pair coefficients
UNDOCUMENTED
E: Pair style coul/dsf requires atom attribute q
The atom style defined does not have this attribute.

16
src/pair_lj_cut_coul_dsf.h
View File

@ -57,3 +57,19 @@ class PairLJCutCoulDSF : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
UNDOCUMENTED
E: Incorrect args for pair coefficients
UNDOCUMENTED
E: Pair style lj/cut/coul/dsf requires atom attribute q
UNDOCUMENTED
*/

16
src/read_data.h
View File

@ -137,6 +137,14 @@ E: Must read Atoms before Triangles
The Atoms section of a data file must come before a Triangles section.
E: Invalid data file section: Bodies
UNDOCUMENTED
E: Must read Atoms before Bodies
UNDOCUMENTED
E: Invalid data file section: Bonds
Atom style does not allow bonds.
@ -309,6 +317,10 @@ E: No triangles allowed with this atom style
Self-explanatory. Check data file.
E: No bodies allowed with this atom style
UNDOCUMENTED
E: System in data file is too big
See the setting for bigint in the src/lmptype.h file.
@ -355,6 +367,10 @@ E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Too many lines in one body in data file - boost MAXBODY
UNDOCUMENTED
E: Bonds assigned incorrectly
Bonds read in from the data file were not assigned correctly to atoms.

4
src/read_dump.h
View File

@ -94,6 +94,10 @@ private:
/* ERROR/WARNING messages:
E: Read_dump command before simulation box is defined
UNDOCUMENTED
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the

12
src/region_cylinder.h
View File

@ -66,4 +66,16 @@ E: Cannot use region INF or EDGE when box does not exist
Regions that extend to the box boundaries can only be used after the
create_box command has been used.
E: Variable evaluation in region gave bad value
UNDOCUMENTED
E: Variable name for region cylinder does not exist
UNDOCUMENTED
E: Variable for region cylinder is invalid style
UNDOCUMENTED
*/

12
src/region_sphere.h
View File

@ -56,4 +56,16 @@ 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: Variable evaluation in region gave bad value
UNDOCUMENTED
E: Variable name for region sphere does not exist
UNDOCUMENTED
E: Variable for region sphere is invalid style
UNDOCUMENTED
*/

10
src/rerun.h
View File

@ -37,17 +37,17 @@ class Rerun : protected Pointers {
/* ERROR/WARNING messages:
E: Rerun command before simulation box is defined
The rerun command cannot be used before a read_data, read_restart, or
create_box command.
E: 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.
E: Rerun command before simulation box is defined
The rerun command cannot be used before a read_data, read_restart, or
create_box command.
E: Rerun dump file does not contain requested snapshot
Self-explanatory.

24
src/variable.h
View File

@ -135,6 +135,10 @@ E: Cannot redefine variable as a different style
An equal-style variable can be re-defined but only if it was
originally an equal-style variable.
E: File variable could not read value
UNDOCUMENTED
E: Variable name must be alphanumeric or underscore characters
Self-explanatory.
@ -219,6 +223,10 @@ E: Invalid variable name in variable formula
Variable name is not recognized.
E: Variable has circular dependency
UNDOCUMENTED
E: Invalid variable evaluation in variable formula
A variable used in a formula could not be evaluated.
@ -246,6 +254,10 @@ E: Divide by 0 in variable formula
Self-explanatory.
E: Modulo 0 in variable formula
UNDOCUMENTED
E: Power by 0 in variable formula
Self-explanatory.
@ -331,6 +343,14 @@ E: Grmask function in equal-style variable formula
Grmask is per-atom operation.
E: Variable ID in variable formula does not exist
UNDOCUMENTED
E: Invalid variable in special function next
UNDOCUMENTED
E: Indexed per-atom vector in variable formula without atom map
Accessing a value from an atom vector requires the ability to lookup
@ -359,4 +379,8 @@ E: Invalid Boolean syntax in if command
Self-explanatory.
E: Cannot open file variable file %s
UNDOCUMENTED
*/