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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7374 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-12-16 01:37:13 +00:00
parent 432bb8a323
commit 891740f4a2
368 changed files with 11394 additions and 694 deletions
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18
src/ASPHERE/compute_erotate_asphere.h
View File

@ -41,3 +41,21 @@ class ComputeERotateAsphere : 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 erotate/asphere requires atom style ellipsoid or line or tri
UNDOCUMENTED
E: Compute erotate/asphere requires extended particles
This compute cannot be used with point paritlces.
*/

35
src/ASPHERE/compute_temp_asphere.h
View File

@ -49,3 +49,38 @@ class ComputeTempAsphere : 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 temp/asphere requires atom style ellipsoid
UNDOCUMENTED
E: Compute temp/asphere requires extended particles
This compute cannot be used with point paritlces.
E: Could not find compute ID for temperature bias
Self-explanatory.
E: Bias compute does not calculate temperature
The specified compute must compute temperature.
E: Bias compute does not calculate a velocity bias
The specified compute must compute a bias for temperature.
E: Bias compute group does not match compute group
The specified compute must operate on the same group as the parent
compute.
*/

13
src/ASPHERE/fix_nh_asphere.h
View File

@ -36,3 +36,16 @@ class FixNHAsphere : public FixNH {
}
#endif
/* ERROR/WARNING messages:
E: Compute nvt/nph/npt asphere requires atom style ellipsoid
UNDOCUMENTED
E: Fix nvt/nph/npt asphere requires extended particles
The shape setting for a particle in the fix group has shape = 0.0,
which means it is a point particle.
*/

12
src/ASPHERE/fix_nph_asphere.h
View File

@ -34,3 +34,15 @@ class FixNPHAsphere : public FixNHAsphere {
#endif
#endif
/* ERROR/WARNING messages:
E: Temperature control can not be used with fix nph/asphere
Self-explanatory.
E: Pressure control must be used with fix nph/asphere
Self-explanatory.
*/

12
src/ASPHERE/fix_npt_asphere.h
View File

@ -34,3 +34,15 @@ class FixNPTAsphere : public FixNHAsphere {
#endif
#endif
/* ERROR/WARNING messages:
E: Temperature control must be used with fix npt/asphere
Self-explanatory.
E: Pressure control must be used with fix npt/asphere
Self-explanatory.
*/

12
src/ASPHERE/fix_nve_asphere.h
View File

@ -39,3 +39,15 @@ class FixNVEAsphere : public FixNVE {
}
#endif
#endif
/* ERROR/WARNING messages:
E: Compute nve/asphere requires atom style ellipsoid
UNDOCUMENTED
E: Fix nve/asphere requires extended particles
This fix can only be used for particles with a shape setting.
*/

18
src/ASPHERE/fix_nve_asphere_noforce.h
View File

@ -39,3 +39,21 @@ class FixNVEAsphereNoforce : public FixNVENoforce {
#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: Fix nve/asphere/noforce requires atom style ellipsoid
UNDOCUMENTED
E: Fix nve/asphere/noforce requires extended particles
UNDOCUMENTED
*/

22
src/ASPHERE/fix_nve_line.h
View File

@ -42,3 +42,25 @@ class FixNVELine : public FixNVE {
#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: Fix nve/line requires atom style line
UNDOCUMENTED
E: Fix nve/line can only be used for 2d simulations
UNDOCUMENTED
E: Fix nve/line requires line particles
UNDOCUMENTED
*/

22
src/ASPHERE/fix_nve_tri.h
View File

@ -42,3 +42,25 @@ class FixNVETri : public FixNVE {
#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: Fix nve/tri requires atom style tri
UNDOCUMENTED
E: Fix nve/line can only be used for 3d simulations
UNDOCUMENTED
E: Fix nve/tri requires tri particles
UNDOCUMENTED
*/

12
src/ASPHERE/fix_nvt_asphere.h
View File

@ -34,3 +34,15 @@ class FixNVTAsphere : public FixNHAsphere {
#endif
#endif
/* ERROR/WARNING messages:
E: Temperature control must be used with fix nvt/asphere
Self-explanatory.
E: Pressure control can not be used with fix nvt/asphere
Self-explanatory.
*/

31
src/ASPHERE/pair_gayberne.h
View File

@ -73,3 +73,34 @@ class PairGayBerne : public Pair {
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair gayberne requires atom style ellipsoid
UNDOCUMENTED
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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair gayberne requires atoms with same type have same shape
UNDOCUMENTED
E: Pair gayberne epsilon a,b,c coeffs are not all set
Each atom type involved in pair_style gayberne must
have these 3 coefficients set at least once.
E: Bad matrix inversion in mldivide3
UNDOCUMENTED
*/

18
src/ASPHERE/pair_line_lj.h
View File

@ -59,3 +59,21 @@ class PairLineLJ : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
E: Pair line/lj requires atom style line
UNDOCUMENTED
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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
*/

34
src/ASPHERE/pair_resquared.h
View File

@ -95,3 +95,37 @@ class PairRESquared : public Pair {
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair resquared requires atom style ellipsoid
UNDOCUMENTED
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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair gayberne requires atoms with same type have same shape
UNDOCUMENTED
E: Pair resquared epsilon a,b,c coeffs are not all set
Self-explanatory.
E: Pair resquared epsilon and sigma coeffs are not all set
Self-explanatory.
E: Bad matrix inversion in mldivide3
UNDOCUMENTED
*/

18
src/ASPHERE/pair_tri_lj.h
View File

@ -59,3 +59,21 @@ class PairTriLJ : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
E: Pair tri/lj requires atom style tri
UNDOCUMENTED
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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
*/

8
src/CLASS2/angle_class2.h
View File

@ -49,3 +49,11 @@ class AngleClass2 : public Angle {
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file.
*/

8
src/CLASS2/bond_class2.h
View File

@ -46,3 +46,11 @@ class BondClass2 : public Bond {
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for bond coefficients
Self-explanatory. Check the input script or data file.
*/

16
src/CLASS2/dihedral_class2.h
View File

@ -54,3 +54,19 @@ class DihedralClass2 : public Dihedral {
#endif
#endif
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %d %d %d %d
UNDOCUMENTED
E: Invalid coeffs for this dihedral style
Cannot set class 2 coeffs in data file for this dihedral style.
E: Incorrect args for dihedral coefficients
Self-explanatory. Check the input script or data file.
*/

12
src/CLASS2/improper_class2.h
View File

@ -49,3 +49,15 @@ class ImproperClass2 : public Improper {
#endif
#endif
/* ERROR/WARNING messages:
W: Improper problem: %d %ld %d %d %d %d
UNDOCUMENTED
E: Incorrect args for improper coefficients
Self-explanatory. Check the input script or data file.
*/

14
src/CLASS2/pair_lj_class2.h
View File

@ -51,3 +51,17 @@ class PairLJClass2 : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
*/

18
src/CLASS2/pair_lj_class2_coul_cut.h
View File

@ -53,3 +53,21 @@ class PairLJClass2CoulCut : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style lj/class2/coul/cut requires atom attribute q
The atom style defined does not have this attribute.
*/

23
src/CLASS2/pair_lj_class2_coul_long.h
View File

@ -55,3 +55,26 @@ class PairLJClass2CoulLong : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
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
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
*/

17
src/COLLOID/fix_wall_colloid.h
View File

@ -39,3 +39,20 @@ class FixWallColloid : public FixWall {
#endif
#endif
/* ERROR/WARNING messages:
E: Fix wall/colloid requires atom style sphere
UNDOCUMENTED
E: Fix wall/colloid requires extended particles
Self-explanatory.
E: Particle on or inside fix wall surface
Particles must be "exterior" to the wall in order for energy/force to
be calculated.
*/

26
src/COLLOID/pair_colloid.h
View File

@ -55,3 +55,29 @@ class PairColloid : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
E: Overlapping small/large in pair colloid
This potential is inifinte when there is an overlap.
E: Overlapping large/large in pair colloid
This potential is infinite when there is an overlap.
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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Invalid d1 or d2 value for pair colloid coeff
Neither d1 or d2 can be < 0.
*/

12
src/COLLOID/pair_yukawa_colloid.h
View File

@ -38,3 +38,15 @@ class PairYukawaColloid : public PairYukawa {
#endif
#endif
/* ERROR/WARNING messages:
E: Pair yukawa/colloid requires atom style sphere
UNDOCUMENTED
E: Pair yukawa/colloid requires atoms with same type have same radius
UNDOCUMENTED
*/

17
src/DIPOLE/atom_vec_dipole.h
View File

@ -64,3 +64,20 @@ class AtomVecDipole : public AtomVec {
#endif
#endif
/* ERROR/WARNING messages:
E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

16
src/DIPOLE/pair_dipole_cut.h
View File

@ -52,3 +52,19 @@ class PairDipoleCut : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args in pair_style command
Self-explanatory.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair dipole/cut requires atom attributes q, mu, torque
UNDOCUMENTED
*/

30
src/FLD/pair_brownian.h
View File

@ -56,3 +56,33 @@ class PairBrownian : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair brownian requires atom style sphere
UNDOCUMENTED
W: Pair brownian needs newton pair on for momentum conservation
UNDOCUMENTED
E: Pair brownian requires extended particles
UNDOCUMENTED
E: Pair brownian requires monodisperse particles
UNDOCUMENTED
*/

16
src/FLD/pair_brownian_poly.h
View File

@ -37,3 +37,19 @@ class PairBrownianPoly : public PairBrownian {
#endif
#endif
/* ERROR/WARNING messages:
E: Pair brownian/poly requires newton pair off
UNDOCUMENTED
E: Pair brownian/poly requires atom style sphere
UNDOCUMENTED
E: Pair brownian/poly requires extended particles
UNDOCUMENTED
*/

30
src/FLD/pair_lubricate.h
View File

@ -57,3 +57,33 @@ class PairLubricate : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair lubricate requires atom style sphere
UNDOCUMENTED
E: Pair lubricate requires ghost atoms store velocity
Use the communicate vel yes command to enable this.
E: Pair lubricate requires monodisperse particles
UNDOCUMENTED
E: Using pair lubricate with inconsistent fix deform remap option
UNDOCUMENTED
*/

26
src/FLD/pair_lubricateU.h
View File

@ -72,3 +72,29 @@ class PairLubricateU : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair lubricateU requires atom style sphere
UNDOCUMENTED
E: Pair lubricateU requires ghost atoms store velocity
UNDOCUMENTED
E: Pair lubricateU requires monodisperse particles
UNDOCUMENTED
*/

26
src/FLD/pair_lubricateU_poly.h
View File

@ -43,3 +43,29 @@ class PairLubricateUPoly : public PairLubricateU {
#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: Pair lubricateU/poly requires newton pair off
UNDOCUMENTED
E: Pair lubricateU/poly requires ghost atoms store velocity
UNDOCUMENTED
E: Pair lubricate/poly requires atom style sphere
UNDOCUMENTED
E: Pair lubricate/poly requires extended particles
UNDOCUMENTED
*/

24
src/FLD/pair_lubricate_poly.h
View File

@ -36,3 +36,27 @@ class PairLubricatePoly : public PairLubricate {
#endif
#endif
/* ERROR/WARNING messages:
E: Pair lubricate/poly requires newton pair off
UNDOCUMENTED
E: Pair lubricate/poly requires ghost atoms store velocity
UNDOCUMENTED
E: Pair lubricate/poly requires atom style sphere
UNDOCUMENTED
E: Pair lubricate/poly requires extended particles
UNDOCUMENTED
E: Using pair lubricate/poly with inconsistent fix deform remap option
UNDOCUMENTED
*/

4
src/GPU/Install.sh
View File

@ -105,8 +105,6 @@ elif (test $1 = 0) then
rm -f ../pair_lj_class2_coul_long_gpu.cpp
rm -f ../pair_lj_charmm_coul_long_gpu.cpp
rm -f ../pair_coul_long_gpu.cpp
rm -f ../pair_lj_sdk_gpu.cpp
rm -f ../pair_lj_sdk_coul_long_gpu.cpp
rm -f ../fix_gpu.cpp
@ -123,8 +121,6 @@ elif (test $1 = 0) then
rm -f ../pair_lj_class2_coul_long_gpu.h
rm -f ../pair_lj_charmm_coul_long_gpu.h
rm -f ../pair_coul_long_gpu.h
rm -f ../pair_lj_sdk_gpu.h
rm -f ../pair_lj_sdk_coul_long_gpu.h
rm -f ../fix_gpu.h
rm -f ../gpu_extra.h

40
src/GPU/fix_gpu.h
View File

@ -45,3 +45,43 @@ class FixGPU : public Fix {
#endif
#endif
/* ERROR/WARNING messages:
E: Cannot use fix GPU with USER-CUDA mode enabled
UNDOCUMENTED
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 force/neigh with triclinic box
This is a current limitation of the GPU implementation
in LAMMPS.
E: Cannot use force/hybrid_neigh with triclinic box
UNDOCUMENTED
E: No OpenMP support compiled in
UNDOCUMENTED
E: Cannot use pair hybrid with GPU neighbor builds
See documentation for fix gpu.
E: Fix GPU split must be positive for hybrid pair styles
UNDOCUMENTED
E: Cannot use neigh_modify exclude with GPU neighbor builds
This is a current limitation of the GPU implementation
in LAMMPS.
*/

20
src/GPU/pair_coul_long_gpu.h
View File

@ -45,3 +45,23 @@ class PairCoulLongGPU : public PairCoulLong {
#endif
#endif
/* ERROR/WARNING messages:
E: Out of memory on GPGPU
UNDOCUMENTED
E: Pair style coul/long/gpu requires atom attribute q
UNDOCUMENTED
E: Cannot use newton pair with coul/long/gpu pair style
UNDOCUMENTED
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.
*/

24
src/GPU/pair_gayberne_gpu.h
View File

@ -46,3 +46,27 @@ class PairGayBerneGPU : public PairGayBerne {
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair gayberne requires atom style ellipsoid
UNDOCUMENTED
E: Out of memory on GPGPU
UNDOCUMENTED
E: Cannot use newton pair with gayberne/gpu pair style
UNDOCUMENTED
E: Pair gayberne/gpu requires atom style ellipsoid
UNDOCUMENTED
E: Pair gayberne/gpu requires atoms with same type have same shape
UNDOCUMENTED
*/

11
src/GPU/pair_lj96_cut_gpu.h
View File

@ -45,3 +45,14 @@ class PairLJ96CutGPU : public PairLJ96Cut {
#endif
#endif
/* ERROR/WARNING messages:
E: Out of memory on GPGPU
UNDOCUMENTED
E: Cannot use newton pair with lj96/cut/gpu pair style
UNDOCUMENTED
*/

20
src/GPU/pair_lj_charmm_coul_long_gpu.h
View File

@ -45,3 +45,23 @@ class PairLJCharmmCoulLongGPU : public PairLJCharmmCoulLong {
#endif
#endif
/* ERROR/WARNING messages:
E: Out of memory on GPGPU
UNDOCUMENTED
E: Pair style lj/charmm/coul/long/gpu requires atom attribute q
UNDOCUMENTED
E: Cannot use newton pair with lj/charmm/coul/long/gpu pair style
UNDOCUMENTED
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.
*/

20
src/GPU/pair_lj_class2_coul_long_gpu.h
View File

@ -45,3 +45,23 @@ class PairLJClass2CoulLongGPU : public PairLJClass2CoulLong {
#endif
#endif
/* ERROR/WARNING messages:
E: Out of memory on GPGPU
UNDOCUMENTED
E: Pair style lj/class2/coul/long/gpu requires atom attribute q
UNDOCUMENTED
E: Cannot use newton pair with lj/class2/coul/long/gpu pair style
UNDOCUMENTED
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.
*/

11
src/GPU/pair_lj_class2_gpu.h
View File

@ -45,3 +45,14 @@ class PairLJClass2GPU : public PairLJClass2 {
#endif
#endif
/* ERROR/WARNING messages:
E: Out of memory on GPGPU
UNDOCUMENTED
E: Cannot use newton pair with lj/class2/gpu pair style
UNDOCUMENTED
*/

15
src/GPU/pair_lj_cut_coul_cut_gpu.h
View File

@ -45,3 +45,18 @@ class PairLJCutCoulCutGPU : public PairLJCutCoulCut {
#endif
#endif
/* ERROR/WARNING messages:
E: Out of memory on GPGPU
UNDOCUMENTED
E: Pair style lj/cut/coul/cut/gpu requires atom attribute q
UNDOCUMENTED
E: Cannot use newton pair with lj/cut/coul/cut/gpu pair style
UNDOCUMENTED
*/

20
src/GPU/pair_lj_cut_coul_long_gpu.h
View File

@ -45,3 +45,23 @@ class PairLJCutCoulLongGPU : public PairLJCutCoulLong {
#endif
#endif
/* ERROR/WARNING messages:
E: Out of memory on GPGPU
UNDOCUMENTED
E: Pair style lj/cut/coul/long/gpu requires atom attribute q
UNDOCUMENTED
E: Cannot use newton pair with lj/cut/coul/long/gpu pair style
UNDOCUMENTED
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.
*/

11
src/GPU/pair_lj_cut_gpu.h
View File

@ -45,3 +45,14 @@ class PairLJCutGPU : public PairLJCut {
#endif
#endif
/* ERROR/WARNING messages:
E: Out of memory on GPGPU
UNDOCUMENTED
E: Cannot use newton pair with lj/cut/gpu pair style
UNDOCUMENTED
*/

11
src/GPU/pair_lj_expand_gpu.h
View File

@ -45,3 +45,14 @@ class PairLJExpandGPU : public PairLJExpand {
#endif
#endif
/* ERROR/WARNING messages:
E: Out of memory on GPGPU
UNDOCUMENTED
E: Cannot use newton pair with lj/expand/gpu pair style
UNDOCUMENTED
*/

350
src/GPU/pair_lj_sdk_coul_long_gpu.cpp
View File

@ -1,350 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Mike Brown (SNL)
------------------------------------------------------------------------- */
#include "lmptype.h"
#include "math.h"
#include "stdio.h"
#include "stdlib.h"
#include "pair_lj_sdk_coul_long_gpu.h"
#include "atom.h"
#include "atom_vec.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "integrate.h"
#include "memory.h"
#include "error.h"
#include "neigh_request.h"
#include "universe.h"
#include "update.h"
#include "domain.h"
#include "string.h"
#include "kspace.h"
#include "gpu_extra.h"
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
// External functions from cuda library for atom decomposition
int cmml_gpu_init(const int ntypes, double **cutsq, int **lj_type,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **offset, double *special_lj,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, int &gpu_mode,
FILE *screen, double **host_cut_ljsq, double host_cut_coulsq,
double *host_special_coul, const double qqrd2e,
const double g_ewald);
void cmml_gpu_clear();
int ** cmml_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial,
int **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo,
double *prd);
void cmml_gpu_compute(const int ago, const int inum, const int nall,
double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success, double *host_q,
const int nlocal, double *boxlo, double *prd);
double cmml_gpu_bytes();
#include "lj_sdk_common.h"
using namespace LAMMPS_NS;
using namespace LJSDKParms;
/* ---------------------------------------------------------------------- */
PairLJSDKCoulLongGPU::PairLJSDKCoulLongGPU(LAMMPS *lmp) :
PairLJSDKCoulLong(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
cpu_time = 0.0;
}
/* ----------------------------------------------------------------------
free all arrays
------------------------------------------------------------------------- */
PairLJSDKCoulLongGPU::~PairLJSDKCoulLongGPU()
{
cmml_gpu_clear();
}
/* ---------------------------------------------------------------------- */
void PairLJSDKCoulLongGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost;
int inum, host_start;
bool success = true;
int *ilist, *numneigh, **firstneigh;
if (gpu_mode != GPU_FORCE) {
inum = atom->nlocal;
firstneigh = cmml_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
atom->type, domain->sublo, domain->subhi,
atom->tag, atom->nspecial, atom->special,
eflag, vflag, eflag_atom, vflag_atom,
host_start, &ilist, &numneigh, cpu_time,
success, atom->q, domain->boxlo,
domain->prd);
} else {
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
cmml_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
vflag_atom, host_start, cpu_time, success, atom->q,
atom->nlocal, domain->boxlo, domain->prd);
}
if (!success)
error->one(FLERR,"Out of memory on GPGPU");
if (host_start<inum) {
cpu_time = MPI_Wtime();
if (evflag) {
if (eflag) cpu_compute<1,1>(host_start, inum, ilist, numneigh, firstneigh);
else cpu_compute<1,0>(host_start, inum, ilist, numneigh, firstneigh);
} else cpu_compute<0,0>(host_start, inum, ilist, numneigh, firstneigh);
cpu_time = MPI_Wtime() - cpu_time;
}
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void PairLJSDKCoulLongGPU::init_style()
{
if (!atom->q_flag)
error->all(FLERR,"Pair style lj/sdk/coul/long/gpu requires atom attribute q");
if (force->newton_pair)
error->all(FLERR,"Cannot use newton pair with lj/sdk/coul/long/gpu pair style");
// Repeat cutsq calculation because done after call to init_style
double maxcut = -1.0;
double cut;
for (int i = 1; i <= atom->ntypes; i++) {
for (int j = i; j <= atom->ntypes; j++) {
if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
cut = init_one(i,j);
cut *= cut;
if (cut > maxcut)
maxcut = cut;
cutsq[i][j] = cutsq[j][i] = cut;
} else
cutsq[i][j] = cutsq[j][i] = 0.0;
}
}
double cell_size = sqrt(maxcut) + neighbor->skin;
cut_coulsq = cut_coul * cut_coul;
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
error->all(FLERR,"Pair style is incompatible with KSpace style");
g_ewald = force->kspace->g_ewald;
// setup force tables
if (ncoultablebits) init_tables();
int maxspecial=0;
if (atom->molecular)
maxspecial=atom->maxspecial;
int success = cmml_gpu_init(atom->ntypes+1, cutsq, lj_type, lj1, lj2, lj3,
lj4, offset, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial,
cell_size, gpu_mode, screen, cut_ljsq,
cut_coulsq, force->special_coul,
force->qqrd2e, g_ewald);
GPU_EXTRA::check_flag(success,error,world);
if (gpu_mode == GPU_FORCE) {
int irequest = neighbor->request(this);
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
}
}
/* ---------------------------------------------------------------------- */
double PairLJSDKCoulLongGPU::memory_usage()
{
double bytes = Pair::memory_usage();
return bytes + cmml_gpu_bytes();
}
/* ---------------------------------------------------------------------- */
template <int EVFLAG, int EFLAG>
void PairLJSDKCoulLongGPU::cpu_compute(int start, int inum, int *ilist,
int *numneigh, int **firstneigh)
{
int i,j,ii,jj;
double qtmp,xtmp,ytmp,ztmp;
double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
const double * const * const x = atom->x;
double * const * const f = atom->f;
const double * const q = atom->q;
const int * const type = atom->type;
const int nlocal = atom->nlocal;
const double * const special_coul = force->special_coul;
const double * const special_lj = force->special_lj;
const double qqrd2e = force->qqrd2e;
double fxtmp,fytmp,fztmp;
// loop over neighbors of my atoms
for (ii = start; ii < inum; ii++) {
i = ilist[ii];
qtmp = q[i];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
fxtmp=fytmp=fztmp=0.0;
const int itype = type[i];
const int * const jlist = firstneigh[i];
const int jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
factor_coul = special_coul[sbmask(j)];
j &= NEIGHMASK;
const double delx = xtmp - x[j][0];
const double dely = ytmp - x[j][1];
const double delz = ztmp - x[j][2];
const double rsq = delx*delx + dely*dely + delz*delz;
const int jtype = type[j];
double evdwl = 0.0;
double ecoul = 0.0;
double fpair = 0.0;
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
const int ljt = lj_type[itype][jtype];
if (rsq < cut_coulsq) {
if (!ncoultablebits || rsq <= tabinnersq) {
const double r = sqrt(rsq);
const double grij = g_ewald * r;
const double expm2 = exp(-grij*grij);
const double t = 1.0 / (1.0 + EWALD_P*grij);
const double erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
const double prefactor = qqrd2e * qtmp*q[j]/r;
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
if (EFLAG) ecoul = prefactor*erfc;
if (factor_coul < 1.0) {
forcecoul -= (1.0-factor_coul)*prefactor;
if (EFLAG) ecoul -= (1.0-factor_coul)*prefactor;
}
} else {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
int itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
const double fraction = (rsq_lookup.f - rtable[itable]) *
drtable[itable];
const double table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (EFLAG) {
const double table2 = etable[itable] + fraction*detable[itable];
ecoul = qtmp*q[j] * table2;
}
if (factor_coul < 1.0) {
const double table2 = ctable[itable] + fraction*dctable[itable];
const double prefactor = qtmp*q[j] * table2;
forcecoul -= (1.0-factor_coul)*prefactor;
if (EFLAG) ecoul -= (1.0-factor_coul)*prefactor;
}
}
} else {
forcecoul = 0.0;
ecoul = 0.0;
}
if (rsq < cut_ljsq[itype][jtype]) {
if (ljt == LJ12_4) {
const double r4inv=r2inv*r2inv;
forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv
- lj2[itype][jtype]);
if (EFLAG)
evdwl = r4inv*(lj3[itype][jtype]*r4inv*r4inv
- lj4[itype][jtype]) - offset[itype][jtype];
} else if (ljt == LJ9_6) {
const double r3inv = r2inv*sqrt(r2inv);
const double r6inv = r3inv*r3inv;
forcelj = r6inv*(lj1[itype][jtype]*r3inv
- lj2[itype][jtype]);
if (EFLAG)
evdwl = r6inv*(lj3[itype][jtype]*r3inv
- lj4[itype][jtype]) - offset[itype][jtype];
} else if (ljt == LJ12_6) {
const double r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv*(lj1[itype][jtype]*r6inv
- lj2[itype][jtype]);
if (EFLAG)
evdwl = r6inv*(lj3[itype][jtype]*r6inv
- lj4[itype][jtype]) - offset[itype][jtype];
}
if (EFLAG) evdwl *= factor_lj;
} else {
forcelj=0.0;
evdwl = 0.0;
}
fpair = (forcecoul + factor_lj*forcelj) * r2inv;
fxtmp += delx*fpair;
fytmp += dely*fpair;
fztmp += delz*fpair;
if (EVFLAG) ev_tally_full(i,evdwl,ecoul,fpair,delx,dely,delz);
}
}
f[i][0] += fxtmp;
f[i][1] += fytmp;
f[i][2] += fztmp;
}
}

49
src/GPU/pair_lj_sdk_coul_long_gpu.h
View File

@ -1,49 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(lj/sdk/coul/long/gpu,PairLJSDKCoulLongGPU)
PairStyle(cg/cmm/coul/long/gpu,PairLJSDKCoulLongGPU)
#else
#ifndef LMP_PAIR_LJ_SDK_COUL_LONG_GPU_H
#define LMP_PAIR_LJ_SDK_COUL_LONG_GPU_H
#include "pair_lj_sdk_coul_long.h"
namespace LAMMPS_NS {
class PairLJSDKCoulLongGPU : public PairLJSDKCoulLong {
public:
PairLJSDKCoulLongGPU(LAMMPS *lmp);
~PairLJSDKCoulLongGPU();
template <int, int>
void cpu_compute(int, int, int *, int *, int **);
void compute(int, int);
void init_style();
double memory_usage();
enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
private:
int gpu_mode;
double cpu_time;
int *gpulist;
};
}
#endif
#endif

260
src/GPU/pair_lj_sdk_gpu.cpp
View File

@ -1,260 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Mike Brown (SNL)
------------------------------------------------------------------------- */
#include "lmptype.h"
#include "math.h"
#include "stdio.h"
#include "stdlib.h"
#include "pair_lj_sdk_gpu.h"
#include "atom.h"
#include "atom_vec.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "integrate.h"
#include "memory.h"
#include "error.h"
#include "neigh_request.h"
#include "universe.h"
#include "update.h"
#include "domain.h"
#include "string.h"
#include "gpu_extra.h"
// External functions from cuda library for atom decomposition
int cmm_gpu_init(const int ntypes, double **cutsq, int **cg_types,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **offset, double *special_lj,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, int &gpu_mode,
FILE *screen);
void cmm_gpu_clear();
int ** cmm_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial,
int **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum,
const double cpu_time, bool &success);
void cmm_gpu_compute(const int ago, const int inum, const int nall,
double **host_x, int *host_type, int *ilist, int *numj,
int **firstneigh, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success);
double cmm_gpu_bytes();
#include "lj_sdk_common.h"
using namespace LAMMPS_NS;
using namespace LJSDKParms;
/* ---------------------------------------------------------------------- */
PairLJSDKGPU::PairLJSDKGPU(LAMMPS *lmp) : PairLJSDK(lmp), gpu_mode(GPU_FORCE)
{
respa_enable = 0;
cpu_time = 0.0;
}
/* ----------------------------------------------------------------------
free all arrays
------------------------------------------------------------------------- */
PairLJSDKGPU::~PairLJSDKGPU()
{
cmm_gpu_clear();
}
/* ---------------------------------------------------------------------- */
void PairLJSDKGPU::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
int nall = atom->nlocal + atom->nghost;
int inum, host_start;
bool success = true;
int *ilist, *numneigh, **firstneigh;
if (gpu_mode != GPU_FORCE) {
inum = atom->nlocal;
firstneigh = cmm_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
atom->type, domain->sublo, domain->subhi,
atom->tag, atom->nspecial, atom->special,
eflag, vflag, eflag_atom, vflag_atom,
host_start, &ilist, &numneigh, cpu_time,
success);
} else {
inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
cmm_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
vflag_atom, host_start, cpu_time, success);
}
if (!success)
error->one(FLERR,"Out of memory on GPGPU");
if (host_start<inum) {
cpu_time = MPI_Wtime();
if (evflag) {
if (eflag) cpu_compute<1,1>(host_start, inum, ilist, numneigh, firstneigh);
else cpu_compute<1,0>(host_start, inum, ilist, numneigh, firstneigh);
} else cpu_compute<0,0>(host_start, inum, ilist, numneigh, firstneigh);
cpu_time = MPI_Wtime() - cpu_time;
}
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void PairLJSDKGPU::init_style()
{
if (force->newton_pair)
error->all(FLERR,"Cannot use newton pair with lj/sdk/gpu pair style");
// Repeat cutsq calculation because done after call to init_style
double maxcut = -1.0;
double cut;
for (int i = 1; i <= atom->ntypes; i++) {
for (int j = i; j <= atom->ntypes; j++) {
if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
cut = init_one(i,j);
cut *= cut;
if (cut > maxcut)
maxcut = cut;
cutsq[i][j] = cutsq[j][i] = cut;
} else
cutsq[i][j] = cutsq[j][i] = 0.0;
}
}
double cell_size = sqrt(maxcut) + neighbor->skin;
int maxspecial=0;
if (atom->molecular)
maxspecial=atom->maxspecial;
int success = cmm_gpu_init(atom->ntypes+1,cutsq,lj_type,lj1,lj2,lj3,lj4,
offset, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial,
cell_size, gpu_mode, screen);
GPU_EXTRA::check_flag(success,error,world);
if (gpu_mode == GPU_FORCE) {
int irequest = neighbor->request(this);
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
}
}
/* ---------------------------------------------------------------------- */
double PairLJSDKGPU::memory_usage()
{
double bytes = Pair::memory_usage();
return bytes + cmm_gpu_bytes();
}
/* ---------------------------------------------------------------------- */
template <int EVFLAG, int EFLAG>
void PairLJSDKGPU::cpu_compute(int start, int inum, int *ilist,
int *numneigh, int **firstneigh)
{
int i,j,ii,jj,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r2inv,forcelj,factor_lj;
const double * const * const x = atom->x;
double * const * const f = atom->f;
const int * const type = atom->type;
const int nlocal = atom->nlocal;
const double * const special_lj = force->special_lj;
double fxtmp,fytmp,fztmp;
// loop over neighbors of my atoms
for (ii = start; ii < inum; ii++) {
i = ilist[ii];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
fxtmp=fytmp=fztmp=0.0;
const int itype = type[i];
const int * const jlist = firstneigh[i];
const int jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_lj = special_lj[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
const int ljt = lj_type[itype][jtype];
if (ljt == LJ12_4) {
const double r4inv=r2inv*r2inv;
forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv
- lj2[itype][jtype]);
if (EFLAG)
evdwl = r4inv*(lj3[itype][jtype]*r4inv*r4inv
- lj4[itype][jtype]) - offset[itype][jtype];
} else if (ljt == LJ9_6) {
const double r3inv = r2inv*sqrt(r2inv);
const double r6inv = r3inv*r3inv;
forcelj = r6inv*(lj1[itype][jtype]*r3inv
- lj2[itype][jtype]);
if (EFLAG)
evdwl = r6inv*(lj3[itype][jtype]*r3inv
- lj4[itype][jtype]) - offset[itype][jtype];
} else if (ljt == LJ12_6) {
const double r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv*(lj1[itype][jtype]*r6inv
- lj2[itype][jtype]);
if (EFLAG)
evdwl = r6inv*(lj3[itype][jtype]*r6inv
- lj4[itype][jtype]) - offset[itype][jtype];
} else continue;
fpair = factor_lj*forcelj*r2inv;
fxtmp += delx*fpair;
fytmp += dely*fpair;
fztmp += delz*fpair;
if (EVFLAG) ev_tally_full(i,evdwl,0.0,fpair,delx,dely,delz);
}
}
f[i][0] += fxtmp;
f[i][1] += fytmp;
f[i][2] += fztmp;
}
}

11
src/GPU/pair_morse_gpu.h
View File

@ -45,3 +45,14 @@ class PairMorseGPU : public PairMorse {
#endif
#endif
/* ERROR/WARNING messages:
E: Out of memory on GPGPU
UNDOCUMENTED
E: Cannot use newton pair with morse/gpu pair style
UNDOCUMENTED
*/

24
src/GPU/pair_resquared_gpu.h
View File

@ -46,3 +46,27 @@ class PairRESquaredGPU : public PairRESquared {
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair gayberne requires atom style ellipsoid
UNDOCUMENTED
E: Out of memory on GPGPU
UNDOCUMENTED
E: Cannot use newton pair with resquared/gpu pair style
UNDOCUMENTED
E: Pair resquared/gpu requires atom style ellipsoid
UNDOCUMENTED
E: Pair resquared/gpu requires atoms with same type have same shape
UNDOCUMENTED
*/

34
src/GPU/pppm_gpu.h
View File

@ -53,3 +53,37 @@ class PPPMGPU : public PPPM {
#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 order greater than 8 with pppm/gpu.
UNDOCUMENTED
E: Out of memory on GPGPU
UNDOCUMENTED
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid
point that is not owned by a processor. This is likely for one of two
reasons, both of them bad. First, it may mean that an atom near the
boundary of a processor's sub-domain has moved more than 1/2 the
"neighbor skin distance"_neighbor.html without neighbor lists being
rebuilt and atoms being migrated to new processors. This also means
you may be missing pairwise interactions that need to be computed.
The solution is to change the re-neighboring criteria via the
"neigh_modify"_neigh_modify command. The safest settings are "delay 0
every 1 check yes". Second, it may mean that an atom has moved far
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.
*/

19
src/GRANULAR/fix_freeze.h
View File

@ -43,3 +43,22 @@ class FixFreeze : public Fix {
#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: Fix freeze requires atom attribute torque
The atom style defined does not have this attribute.
E: More than one fix freeze
Only one of these fixes can be defined, since the granular pair
potentials access it.
*/

80
src/GRANULAR/fix_pour.h
View File

@ -69,3 +69,83 @@ class FixPour : public Fix {
#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: Fix pour requires atom attributes radius, rmass
The atom style defined does not have these attributes.
E: Fix pour region ID does not exist
Self-explanatory.
E: Must specify a region in fix pour
The region keyword must be specified with this fix.
E: Fix pour region does not support a bounding box
Not all regions represent bounded volumes. You cannot use
such a region with the fix pour command.
E: Fix pour region cannot be dynamic
Only static regions can be used with fix pour.
E: Insertion region extends outside simulation box
Region specified with fix pour command extends outside the global
simulation box.
E: Must use a z-axis cylinder with fix pour
The axis of the cylinder region used with the fix pour command must
be oriented along the z dimension.
E: Must use a block or cylinder region with fix pour
Self-explanatory.
E: Must use a block region with fix pour for 2d simulations
Self-explanatory.
E: No fix gravity defined for fix pour
Cannot add poured particles without gravity to move them.
E: Cannot use fix pour with triclinic box
This feature is not yet supported.
E: Gravity must point in -z to use with fix pour in 3d
Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0.
E: Gravity must point in -y to use with fix pour in 2d
Gravity must be pointing "down" in a 2d box.
E: Gravity changed since fix pour was created
Gravity must be static and not dynamic for use with fix pour.
W: Less insertions than requested
Less atom insertions occurred on this timestep due to the fix pour
command than were scheduled. This is probably because there were too
many overlaps detected.
E: Cannot change timestep with fix pour
This fix pre-computes some values based on the timestep, so it cannot
be changed during a simulation run.
*/

35
src/GRANULAR/fix_wall_gran.h
View File

@ -74,3 +74,38 @@ class FixWallGran : public Fix {
#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: Fix wall/gran requires atom style sphere
UNDOCUMENTED
E: Cannot use wall in periodic dimension
Self-explanatory.
E: Cannot wiggle and shear fix wall/gran
Cannot specify both options at the same time.
E: Invalid wiggle direction for fix wall/gran
Self-explanatory.
E: Invalid shear direction for fix wall/gran
Self-explanatory.
E: Fix wall/gran is incompatible with Pair style
Must use a granular pair style to define the parameters needed for
this fix.
*/

10
src/GRANULAR/pair_gran_hertz_history.h
View File

@ -36,3 +36,13 @@ class PairGranHertzHistory : public PairGranHookeHistory {
#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.
*/

27
src/GRANULAR/pair_gran_hooke_history.h
View File

@ -65,3 +65,30 @@ class PairGranHookeHistory : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair granular requires atom style sphere
UNDOCUMENTED
E: Pair granular requires ghost atoms store velocity
Use the communicate vel yes command to enable this.
E: Pair granular with shear history requires newton pair off
This is a current restriction of the implementation of pair
granular styles with history.
*/

48
src/KSPACE/ewald.h
View File

@ -58,3 +58,51 @@ class Ewald : 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 Ewald with triclinic box
This feature is not yet supported.
E: Cannot use Ewald with 2d simulation
The kspace style ewald cannot be used in 2d simulations. You can use
2d Ewald in a 3d simulation; see the kspace_modify command.
E: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
E: Cannot use nonperiodic boundaries with Ewald
For kspace style ewald, 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.
E: Incorrect boundaries with slab Ewald
Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with Ewald.
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.
E: Cannot use kspace solver on system with no charge
No atoms in system have a non-zero charge.
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.
*/

3
src/KSPACE/fft3d.h
View File

@ -322,3 +322,6 @@ void fft_3d_destroy_plan(struct fft_plan_3d *);
void factor(int, int *, int *);
void bifactor(int, int *, int *);
void fft_1d_only(FFT_DATA *, int, int, struct fft_plan_3d *);
/* ERROR/WARNING messages:
*/

8
src/KSPACE/fft3d_wrap.h
View File

@ -34,3 +34,11 @@ class FFT3d : protected Pointers {
}
#endif
/* ERROR/WARNING messages:
E: Could not create 3d FFT plan
The FFT setup in pppm failed.
*/

28
src/KSPACE/pair_born_coul_long.h
View File

@ -55,3 +55,31 @@ class PairBornCoulLong : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
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 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
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_coul_long.h
View File

@ -55,3 +55,31 @@ class PairBuckCoulLong : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
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 buck/coul/long 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.
*/

28
src/KSPACE/pair_coul_long.h
View File

@ -60,3 +60,31 @@ class PairCoulLong : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
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
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
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.
*/

37
src/KSPACE/pair_lj_charmm_coul_long.h
View File

@ -73,3 +73,40 @@ class PairLJCharmmCoulLong : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style lj/charmm/coul/long requires atom attribute q
The atom style defined does not have these attributes.
E: Pair inner cutoff >= Pair outer cutoff
The specified cutoffs for the pair style are inconsistent.
E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
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
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
*/

28
src/KSPACE/pair_lj_cut_coul_long.h
View File

@ -68,3 +68,31 @@ class PairLJCutCoulLong : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
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
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
*/

49
src/KSPACE/pair_lj_cut_coul_long_tip4p.h
View File

@ -47,3 +47,52 @@ class PairLJCutCoulLongTIP4P : public PairLJCutCoulLong {
#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: Pair style lj/cut/coul/long/tip4p requires atom IDs
There are no atom IDs defined in the system and the TIP4P potential
requires them to find O,H atoms with a water molecule.
E: 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.
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
by a fix shake command.
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
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.
*/

104
src/KSPACE/pppm.h
View File

@ -113,3 +113,107 @@ class PPPM : 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 (yet) use PPPM with triclinic box
This feature is not yet supported.
E: Cannot use PPPM with 2d simulation
The kspace style pppm cannot be used in 2d simulations. You can use
2d PPPM in a 3d simulation; see the kspace_modify command.
E: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
E: Cannot use nonperiodic boundaries with PPPM
For kspace style pppm, 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.
E: Incorrect boundaries with slab PPPM
Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with PPPM.
E: PPPM order cannot be greater than %d
Self-explanatory.
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.
E: Bond and angle potentials must be defined for TIP4P
Cannot use TIP4P pair potential unless bond and angle potentials
are defined.
E: Bad TIP4P angle type for PPPM/TIP4P
Specified angle type is not valid.
E: Bad TIP4P bond type for PPPM/TIP4P
Specified bond type is not valid.
E: Cannot use kspace solver on system with no charge
No atoms in system have a non-zero charge.
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
LAMMPS is attempting this in order to allow the simulation
to run. It should not effect the PPPM accuracy.
E: PPPM grid is too large
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 precision.
E: 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.
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.
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid
point that is not owned by a processor. This is likely for one of two
reasons, both of them bad. First, it may mean that an atom near the
boundary of a processor's sub-domain has moved more than 1/2 the
"neighbor skin distance"_neighbor.html without neighbor lists being
rebuilt and atoms being migrated to new processors. This also means
you may be missing pairwise interactions that need to be computed.
The solution is to change the re-neighboring criteria via the
"neigh_modify"_neigh_modify command. The safest settings are "delay 0
every 1 check yes". Second, it may mean that an atom has moved far
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.
*/

26
src/KSPACE/pppm_cg.h
View File

@ -46,3 +46,29 @@ class PPPMCG : public PPPM {
#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: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid
point that is not owned by a processor. This is likely for one of two
reasons, both of them bad. First, it may mean that an atom near the
boundary of a processor's sub-domain has moved more than 1/2 the
"neighbor skin distance"_neighbor.html without neighbor lists being
rebuilt and atoms being migrated to new processors. This also means
you may be missing pairwise interactions that need to be computed.
The solution is to change the re-neighboring criteria via the
"neigh_modify"_neigh_modify command. The safest settings are "delay 0
every 1 check yes". Second, it may mean that an atom has moved far
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.
*/

34
src/KSPACE/pppm_tip4p.h
View File

@ -43,3 +43,37 @@ class PPPMTIP4P : public PPPM {
#endif
#endif
/* ERROR/WARNING messages:
E: Kspace style pppm/tip4p requires newton on
UNDOCUMENTED
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid
point that is not owned by a processor. This is likely for one of two
reasons, both of them bad. First, it may mean that an atom near the
boundary of a processor's sub-domain has moved more than 1/2 the
"neighbor skin distance"_neighbor.html without neighbor lists being
rebuilt and atoms being migrated to new processors. This also means
you may be missing pairwise interactions that need to be computed.
The solution is to change the re-neighboring criteria via the
"neigh_modify"_neigh_modify command. The safest settings are "delay 0
every 1 check yes". Second, it may mean that an atom has moved far
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.
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.
*/

8
src/KSPACE/remap_wrap.h
View File

@ -33,3 +33,11 @@ class Remap : protected Pointers {
}
#endif
/* ERROR/WARNING messages:
E: Could not create 3d remap plan
The FFT setup in pppm failed.
*/

27
src/MANYBODY/fix_qeq_comb.h
View File

@ -52,3 +52,30 @@ class FixQEQComb : public Fix {
#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 open fix qeq/comb file %s
The output file for the fix qeq/combs command cannot be opened.
Check that the path and name are correct.
E: Fix qeq/comb requires atom attribute q
An atom style with charge must be used to perform charge equilibration.
E: Must use pair_style comb with fix qeq/comb
Self-explanatory.
E: Fix qeq/comb group has no atoms
Self-explanatory.
*/

26
src/MANYBODY/pair_adp.h
View File

@ -92,3 +92,29 @@ class PairADP : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: No matching element in ADP potential file
UNDOCUMENTED
E: Cannot open ADP potential file %s
UNDOCUMENTED
E: Incorrect element names in ADP potential file
UNDOCUMENTED
*/

39
src/MANYBODY/pair_airebo.h
View File

@ -174,3 +174,42 @@ class PairAIREBO : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style AIREBO requires atom IDs
This is a requirement to use the AIREBO potential.
E: Pair style AIREBO requires newton pair on
See the newton command. This is a restriction to use the AIREBO
potential.
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: Neighbor list overflow, boost neigh_modify one or page
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the neighbor page size and the max number of
neighbors allowed for one atom.
E: Cannot open AIREBO potential file %s
The specified AIREBO potential file cannot be opened. Check that the
path and name are correct.
*/

64
src/MANYBODY/pair_comb.h
View File

@ -179,3 +179,67 @@ class PairComb : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style COMB requires atom IDs
This is a requirement to use the AIREBO potential.
E: Pair style COMB requires newton pair on
See the newton command. This is a restriction to use the COMB
potential.
E: Pair style COMB requires atom attribute q
Self-explanatory.
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: Cannot open COMB potential file %s
The specified COMB potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in COMB potential file
Incorrect number of words per line in the potential file.
E: Illegal COMB parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file for a SW or Tersoff potential has more than
one entry for the same 3 ordered elements.
E: Potential file is missing an entry
The potential file for a SW or Tersoff potential does not have a
needed entry.
W: Pair COMB charge %.10f with force %.10f hit min barrier
Something is possibly wrong with your model.
W: Pair COMB charge %.10f with force %.10f hit max barrier
Something is possibly wrong with your model.
*/

19
src/MANYBODY/pair_eam.h
View File

@ -112,3 +112,22 @@ class PairEAM : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Cannot open EAM potential file %s
The specified EAM potential file cannot be opened. Check that the
path and name are correct.
*/

22
src/MANYBODY/pair_eam_alloy.h
View File

@ -41,3 +41,25 @@ class PairEAMAlloy : virtual public PairEAM {
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: No matching element in EAM potential file
The EAM potential file does not contain elements that match the
requested elements.
E: Cannot open EAM potential file %s
The specified EAM potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect element names in EAM potential file
The element names in the EAM file do not match those requested.
*/

22
src/MANYBODY/pair_eam_fs.h
View File

@ -41,3 +41,25 @@ class PairEAMFS : virtual public PairEAM {
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: No matching element in EAM potential file
The EAM potential file does not contain elements that match the
requested elements.
E: Cannot open EAM potential file %s
The specified EAM potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect element names in EAM potential file
The element names in the EAM file do not match those requested.
*/

31
src/MANYBODY/pair_eim.h
View File

@ -99,3 +99,34 @@ class PairEIM : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Cannot open EIM potential file %s
The specified EIM potential file cannot be opened. Check that the
path and name are correct.
E: Could not grab global entry from EIM potential file
Self-explanatory.
E: Could not grab element entry from EIM potential file
Self-explanatory
E: Could not grab pair entry from EIM potential file
Self-explanatory.
*/

10
src/MANYBODY/pair_rebo.h
View File

@ -34,3 +34,13 @@ class PairREBO : public PairAIREBO {
#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.
*/

52
src/MANYBODY/pair_sw.h
View File

@ -68,3 +68,55 @@ class PairSW : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style Stillinger-Weber requires atom IDs
This is a requirement to use the SW potential.
E: Pair style Stillinger-Weber requires newton pair on
See the newton command. This is a restriction to use the SW
potential.
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: Cannot open Stillinger-Weber potential file %s
The specified SW potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in Stillinger-Weber potential file
Incorrect number of words per line in the potential file.
E: Illegal Stillinger-Weber parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file for a SW or Tersoff potential has more than
one entry for the same 3 ordered elements.
E: Potential file is missing an entry
The potential file for a SW or Tersoff potential does not have a
needed entry.
*/

52
src/MANYBODY/pair_tersoff.h
View File

@ -127,3 +127,55 @@ class PairTersoff : public Pair {
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style Tersoff requires atom IDs
This is a requirement to use the Tersoff potential.
E: Pair style Tersoff requires newton pair on
See the newton command. This is a restriction to use the Tersoff
potential.
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: Cannot open Tersoff potential file %s
The specified Tersoff potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in Tersoff potential file
Incorrect number of words per line in the potential file.
E: Illegal Tersoff parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file for a SW or Tersoff potential has more than
one entry for the same 3 ordered elements.
E: Potential file is missing an entry
The potential file for a SW or Tersoff potential does not have a
needed entry.
*/

22
src/MANYBODY/pair_tersoff_zbl.h
View File

@ -48,3 +48,25 @@ class PairTersoffZBL : public PairTersoff {
#endif
#endif
/* ERROR/WARNING messages:
E: Pair tersoff/zbl requires metal or real units
This is a current restriction of this pair potential.
E: Cannot open Tersoff potential file %s
The specified Tersoff potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in Tersoff potential file
Incorrect number of words per line in the potential file.
E: Illegal Tersoff parameter
One or more of the coefficients defined in the potential file is
invalid.
*/

27
src/MC/fix_bond_break.h
View File

@ -58,3 +58,30 @@ class FixBondBreak : public Fix {
#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: Invalid bond type in fix bond/break command
Self-explanatory.
E: Cannot use fix bond/break with non-molecular systems
Self-explanatory.
E: Fix bond/break requires special_bonds = 0,1,1
This is a restriction of the current fix bond/break implementation.
W: Broken bonds will not alter angles, dihedrals, or impropers
See the doc page for fix bond/break for more info on this
restriction.
*/

59
src/MC/fix_bond_create.h
View File

@ -72,3 +72,62 @@ class FixBondCreate : public Fix {
#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: Invalid atom type in fix bond/create command
Self-explanatory.
E: Invalid bond type in fix bond/create command
Self-explanatory.
E: Cannot use fix bond/create with non-molecular systems
Self-explanatory.
E: Inconsistent iparam/jparam values in fix bond/create command
If itype and jtype are the same, then their maxbond and newtype
settings must also be the same.
E: Fix bond/create cutoff is longer than pairwise cutoff
This is not allowed because bond creation is done using the
pairwise neighbor list.
E: Fix bond/create requires special_bonds lj = 0,1,1
Self-explanatory.
E: Fix bond/create requires special_bonds coul = 0,1,1
Self-explanatory.
W: Created bonds will not create angles, dihedrals, or impropers
See the doc page for fix bond/create for more info on this
restriction.
E: Could not count initial bonds in fix bond/create
Could not find one of the atoms in a bond on this processor.
E: New bond exceeded bonds per atom in fix bond/create
See the read_data command for info on setting the "extra bond per
atom" header value to allow for additional bonds to be formed.
E: New bond exceeded special list size in fix bond/create
See the special_bonds extra command for info on how to leave space in
the special bonds list to allow for additional bonds to be formed.
*/

54
src/MC/fix_bond_swap.h
View File

@ -61,3 +61,57 @@ class FixBondSwap : public Fix {
#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: Must use atom style with molecule IDs with fix bond/swap
Self-explanatory.
E: Temperature ID for fix bond/swap does not exist
Self-explanatory.
E: Fix bond/swap requires pair and bond styles
Self-explanatory.
E: Pair style does not support fix bond/swap
The pair style does not have a single() function, so it can
not be invoked by fix bond/swap.
W: Fix bond/swap will ignore defined angles
See the doc page for fix bond/swap for more info on this
restriction.
E: Fix bond/swap cannot use dihedral or improper styles
These styles cannot be defined when using this fix.
E: Fix bond/swap requires special_bonds = 0,1,1
Self-explanatory.
E: Could not find fix_modify temperature ID
The compute ID for computing temperature does not exist.
E: Fix_modify temperature ID does not compute temperature
The compute ID assigned to the fix must compute temperature.
W: Group for fix_modify temp != fix group
The fix_modify command is specifying a temperature computation that
computes a temperature on a different group of atoms than the fix
itself operates on. This is probably not what you want to do.
*/

34
src/MC/fix_gcmc.h
View File

@ -76,3 +76,37 @@ class FixGCMC : public Fix {
#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: Invalid atom type in fix GCMC command
UNDOCUMENTED
E: Cannot do GCMC on atoms in atom_modify first group
UNDOCUMENTED
W: Fix GCMC may delete atom with non-zero molecule ID
UNDOCUMENTED
E: Fix GCMC molecule command requires atom attribute molecule
UNDOCUMENTED
E: Fix GCMC molecule feature does not yet work
UNDOCUMENTED
E: Fix GCMC incompatible with given pair_style
UNDOCUMENTED
*/

26
src/MC/pair_dsmc.h
View File

@ -107,3 +107,29 @@ class PairDSMC : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
W: Pair dsmc: num_of_collisions > number_of_A
Collision model in DSMC is breaking down.
W: Pair dsmc: num_of_collisions > number_of_B
Collision model in DSMC is breaking down.
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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Tried to convert a double to int, but input_double > INT_MAX
Self-explanatory.
*/

50
src/MEAM/pair_meam.h
View File

@ -103,3 +103,53 @@ class PairMEAM : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
E: MEAM library error %d
A call to the MEAM Fortran library returned an error.
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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style MEAM requires newton pair on
See the newton command. This is a restriction to use the MEAM
potential.
E: Cannot open MEAM potential file %s
The specified MEAM potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in MEAM potential file
Incorrect number of words per line in the potential file.
E: Unrecognized lattice type in MEAM file 1
The lattice type in an entry of the MEAM library file is not
valid.
E: Did not find all elements in MEAM library file
The requested elements were not found in the MEAM file.
E: Keyword %s in MEAM parameter file not recognized
Self-explanatory.
E: Unrecognized lattice type in MEAM file 2
The lattice type in an entry of the MEAM parameter file is not
valid.
*/

8
src/MOLECULE/angle_charmm.h
View File

@ -46,3 +46,11 @@ class AngleCharmm : public Angle {
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file.
*/

8
src/MOLECULE/angle_cosine.h
View File

@ -46,3 +46,11 @@ class AngleCosine : public Angle {
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file.
*/

3
src/MOLECULE/angle_cosine_delta.h
View File

@ -36,3 +36,6 @@ class AngleCosineDelta : public AngleCosineSquared {
#endif
#endif
/* ERROR/WARNING messages:
*/

8
src/MOLECULE/angle_cosine_periodic.h
View File

@ -47,3 +47,11 @@ class AngleCosinePeriodic : public Angle {
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file.
*/

8
src/MOLECULE/angle_cosine_squared.h
View File

@ -46,3 +46,11 @@ class AngleCosineSquared : public Angle {
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file.
*/

8
src/MOLECULE/angle_harmonic.h
View File

@ -46,3 +46,11 @@ class AngleHarmonic : public Angle {
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file.
*/

36
src/MOLECULE/angle_hybrid.h
View File

@ -57,3 +57,39 @@ class AngleHybrid : public Angle {
#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: Angle style hybrid cannot use same pair style twice
Self-explanatory.
E: Angle style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Angle style hybrid cannot have none as an argument
Self-explanatory.
E: Angle coeff for hybrid has invalid style
Angle style hybrid uses another angle style as one of its
coefficients. The angle style used in the angle_coeff command or read
from a restart file is not recognized.
E: Invoked angle equil angle on angle style none
Self-explanatory.
E: Invoked angle single on angle style none
Self-explanatory.
*/

43
src/MOLECULE/angle_table.h
View File

@ -74,3 +74,46 @@ class AngleTable : public Angle {
#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: Unknown table style in angle style table
Self-explanatory.
E: Illegal number of angle table entries
There must be at least 2 table entries.
E: Invalid angle table length
Length must be 2 or greater.
E: Angle table must range from 0 to 180 degrees
Self-explanatory.
E: Cannot open file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Did not find keyword in table file
Keyword used in pair_coeff command was not found in table file.
E: Invalid keyword in angle table parameters
Self-explanatory.
E: Angle table parameters did not set N
List of angle table parameters must include N setting.
*/

17
src/MOLECULE/atom_vec_angle.h
View File

@ -69,3 +69,20 @@ class AtomVecAngle : public AtomVec {
#endif
#endif
/* ERROR/WARNING messages:
E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

17
src/MOLECULE/atom_vec_bond.h
View File

@ -65,3 +65,20 @@ class AtomVecBond : public AtomVec {
#endif
#endif
/* ERROR/WARNING messages:
E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

17
src/MOLECULE/atom_vec_full.h
View File

@ -76,3 +76,20 @@ class AtomVecFull : public AtomVec {
#endif
#endif
/* ERROR/WARNING messages:
E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

17
src/MOLECULE/atom_vec_molecular.h
View File

@ -74,3 +74,20 @@ class AtomVecMolecular : public AtomVec {
#endif
#endif
/* ERROR/WARNING messages:
E: Per-processor system is too big
The number of owned atoms plus ghost atoms on a single
processor must fit in 32-bit integer.
E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
E: Invalid atom type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

25
src/MOLECULE/bond_fene.h
View File

@ -48,3 +48,28 @@ class BondFENE : public Bond {
#endif
#endif
/* ERROR/WARNING messages:
W: FENE bond too long: %ld %d %d %g
UNDOCUMENTED
E: Bad FENE bond
Two atoms in a FENE bond have become so far apart that the bond cannot
be computed.
E: Incorrect args for bond coefficients
Self-explanatory. Check the input script or data file.
W: Use special bonds = 0,1,1 with bond style fene
Most FENE models need this setting for the special_bonds command.
W: FENE bond too long: %ld %g
UNDOCUMENTED
*/

25
src/MOLECULE/bond_fene_expand.h
View File

@ -48,3 +48,28 @@ class BondFENEExpand : public Bond {
#endif
#endif
/* ERROR/WARNING messages:
W: FENE bond too long: %ld %d %d %g
UNDOCUMENTED
E: Bad FENE bond
Two atoms in a FENE bond have become so far apart that the bond cannot
be computed.
E: Incorrect args for bond coefficients
Self-explanatory. Check the input script or data file.
W: Use special bonds = 0,1,1 with bond style fene/expand
Most FENE models need this setting for the special_bonds command.
W: FENE bond too long: %ld %g
UNDOCUMENTED
*/

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