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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-03-23 23:30:50 +00:00
parent 94d653c282
commit 84a5ec39ec
168 changed files with 1313 additions and 1218 deletions
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4
src/CORESHELL/compute_temp_cs.cpp
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@ -61,12 +61,12 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
cgroup = group->find(arg[3]);
if (cgroup == -1)
error->all(FLERR,"Could not find specified group ID for core particles");
error->all(FLERR,"Cannot find specified group ID for core particles");
groupbit_c = group->bitmask[cgroup];
sgroup = group->find(arg[4]);
if (sgroup == -1)
error->all(FLERR,"Could not find specified group ID for shell particles");
error->all(FLERR,"Cannot find specified group ID for shell particles");
groupbit_s = group->bitmask[sgroup];
// create a new fix STORE style

43
src/CORESHELL/compute_temp_cs.h
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@ -74,47 +74,32 @@ 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: Option mol of compute temp/vcm requires molecular atom style
E: Compute temp/cs used when bonds are not allowed
This compute only works on pairs of bonded particles.
E: Cannot find specified group ID for core particles
Self-explanatory.
E: Option prop of compute temp/vcm requires one set of parameters
added by the property/atom fix
E: Cannot find specified group ID for shell particles
Self-explanatory.
E: Fix property/atom vector must contain only intergers to assign
sub-ID property
E: Compute temp/cs requires ghost atoms store velocity
Self-explanatory.
Use the comm_modify vel yes command to enable this.
E: Specified sub-ID property does not exist or has not been created
by the property/atom fix
E: Number of core atoms != number of shell atoms
Self-explanatory. Usually this means that the specified fix
property/atom ID does not match the ID stated in the compute temp/vcm.
There must be a one-to-one pairing of core and shell atoms.
E: Molecule count changed in compute com/temp/molecule
E: Core/shell partner atom not found
Number of molecules must remain constant over time.
Could not find one of the atoms in the bond pair.
E: Sub-ID count changed in compute vcm/temp
E: Core/shell partners were not all found
Number of Sub-ID groups must remain constant over time.
W: Atom with sub-ID = 0 included in compute group
Self-explanatory. A sub-ID with value 0 will be counted as a normal sub-ID
and not left out of by the compute treatment. Therefore a sub-ID of 0 is to
be avoided.
E: Too many sub-ID groups for compute
Self-explanatory.
W: More than 2 atoms specified with the same sub-ID, in the case
of a core-shell model simulation only core and shell should share the same ID
Self-explanatory.
Could not find or more atoms in the bond pairs.
*/

2
src/DIPOLE/pair_lj_long_dipole_long.cpp
View File

@ -248,7 +248,7 @@ void PairLJLongDipoleLong::init_style()
if (ewald_order&(1<<3)) { // r^-1 kspace
if (force->kspace == NULL)
error->all(FLERR,"Pair style is incompatible with KSpace style");
error->all(FLERR,"Pair style requires a KSpace style");
for (i=0; style3[i]&&strcmp(force->kspace_style, style3[i]); ++i);
if (!style3[i])
error->all(FLERR,"Pair style is incompatible with KSpace style");

5
src/DIPOLE/pair_lj_long_dipole_long.h
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@ -106,10 +106,9 @@ E: Pair lj/long/dipole/long requires atom attributes mu, torque
The atom style defined does not have these attributes.
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.
No kspace style is defined.
E: Pair style lj/long/dipole/long does not currently support respa

19
src/GPU/fix_gpu.h
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@ -50,7 +50,7 @@ class FixGPU : public Fix {
/* ERROR/WARNING messages:
E: Cannot use fix GPU with USER-CUDA mode enabled
E: Cannot use GPU package with USER-CUDA package enabled
You cannot use both the GPU and USER-CUDA packages
together. Use one or the other.
@ -61,15 +61,6 @@ 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 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
Self-explanatory.
E: No OpenMP support compiled in
An OpenMP flag is set, but LAMMPS was not built with
@ -87,6 +78,14 @@ E: GPU split param must be positive for hybrid pair styles
See the package gpu command.
E: Cannot use package gpu neigh yes with triclinic box
This is a current restriction in LAMMPS.
W: Using package gpu without any pair style defined
Self-explanatory.
E: Cannot use neigh_modify exclude with GPU neighbor builds
This is a current limitation of the GPU implementation

2
src/GPU/pair_born_coul_long_gpu.cpp
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@ -173,7 +173,7 @@ void PairBornCoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
error->all(FLERR,"Pair style is incompatible with KSpace style");
error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
int maxspecial=0;

5
src/GPU/pair_born_coul_long_gpu.h
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@ -59,9 +59,8 @@ E: Cannot use newton pair with born/coul/long/gpu pair style
Self-explanatory.
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.
No kspace style is defined.
*/

2
src/GPU/pair_buck_coul_long_gpu.cpp
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@ -169,7 +169,7 @@ void PairBuckCoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
error->all(FLERR,"Pair style is incompatible with KSpace style");
error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
int maxspecial=0;

5
src/GPU/pair_buck_coul_long_gpu.h
View File

@ -59,9 +59,8 @@ E: Cannot use newton pair with buck/coul/long/gpu pair style
Self-explanatory.
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.
No kspace style is defined.
*/

4
src/GPU/pair_coul_cut_gpu.h
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@ -52,11 +52,11 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
E: Pair style lj/cut/coul/cut/gpu requires atom attribute q
E: Pair style coul/cut/gpu requires atom attribute q
The atom style defined does not have this attribute.
E: Cannot use newton pair with lj/cut/coul/cut/gpu pair style
E: Cannot use newton pair with coul/cut/gpu pair style
Self-explanatory.

4
src/GPU/pair_coul_debye_gpu.h
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@ -52,11 +52,11 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
E: Pair style lj/cut/coul/debye/gpu requires atom attribute q
E: Pair style coul/debye/gpu requires atom attribute q
The atom style defined does not have this attribute.
E: Cannot use newton pair with lj/cut/coul/debye/gpu pair style
E: Cannot use newton pair with coul/debye/gpu pair style
Self-explanatory.

2
src/GPU/pair_coul_long_gpu.cpp
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@ -152,7 +152,7 @@ void PairCoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
error->all(FLERR,"Pair style is incompatible with KSpace style");
error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
// setup force tables

5
src/GPU/pair_coul_long_gpu.h
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@ -60,9 +60,8 @@ E: Cannot use newton pair with coul/long/gpu pair style
Self-explanatory.
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.
No kspace style is defined.
*/

2
src/GPU/pair_dpd_gpu.h
View File

@ -51,7 +51,7 @@ 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 lj/cut/gpu pair style
E: Cannot use newton pair with dpd/gpu pair style
Self-explanatory.

2
src/GPU/pair_dpd_tstat_gpu.h
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@ -51,7 +51,7 @@ 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 lj/cut/gpu pair style
E: Cannot use newton pair with dpd/tstat/gpu pair style
Self-explanatory.

3
src/GPU/pair_lj_charmm_coul_long_gpu.cpp
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@ -150,6 +150,7 @@ void PairLJCharmmCoulLongGPU::init_style()
error->all(FLERR,"Cannot use newton pair with lj/charmm/coul/long/gpu pair style");
// Repeat cutsq calculation because done after call to init_style
double cut;
for (int i = 1; i <= atom->ntypes; i++) {
for (int j = i; j <= atom->ntypes; j++) {
@ -171,7 +172,7 @@ void PairLJCharmmCoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
error->all(FLERR,"Pair style is incompatible with KSpace style");
error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
// setup force tables

5
src/GPU/pair_lj_charmm_coul_long_gpu.h
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@ -59,9 +59,8 @@ E: Cannot use newton pair with lj/charmm/coul/long/gpu pair style
Self-explanatory.
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.
No kspace style is defined.
*/

2
src/GPU/pair_lj_class2_coul_long_gpu.cpp
View File

@ -166,7 +166,7 @@ void PairLJClass2CoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
error->all(FLERR,"Pair style is incompatible with KSpace style");
error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
int maxspecial=0;

5
src/GPU/pair_lj_class2_coul_long_gpu.h
View File

@ -59,9 +59,8 @@ E: Cannot use newton pair with lj/class2/coul/long/gpu pair style
Self-explanatory.
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.
No kspace style is defined.
*/

2
src/GPU/pair_lj_cut_coul_long_gpu.cpp
View File

@ -171,7 +171,7 @@ void PairLJCutCoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
error->all(FLERR,"Pair style is incompatible with KSpace style");
error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
// setup force tables

5
src/GPU/pair_lj_cut_coul_long_gpu.h
View File

@ -60,9 +60,8 @@ E: Cannot use newton pair with lj/cut/coul/long/gpu pair style
Self-explanatory.
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.
No kspace style is defined.
*/

9
src/GRANULAR/fix_pour.h
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@ -165,6 +165,10 @@ E: No fix gravity defined for fix pour
Gravity is required to use fix pour.
E: Fix pour insertion count per timestep is 0
Self-explanatory.
E: Cannot use fix pour with triclinic box
This option is not yet supported.
@ -218,11 +222,6 @@ E: Molecule template ID for fix pour does not exist
Self-explanatory.
W: Molecule template for fix pour has multiple molecules
The fix pour command will only create molecules of a single type,
i.e. the first molecule in the template.
E: Fix pour polydisperse fractions do not sum to 1.0
Self-explanatory.

2
src/KOKKOS/atom_kokkos.cpp
View File

@ -201,7 +201,7 @@ void AtomKokkos::sort()
// if (current[i] != permute[i]) flag = 1;
//int flagall;
//MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
//if (flagall) error->all(FLERR,"Atom sort did not operate correctly");
//if (flagall) error->Xall(FLERR,"Atom sort did not operate correctly");
}
/* ----------------------------------------------------------------------

9
src/KOKKOS/atom_vec_angle_kokkos.h
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@ -150,4 +150,13 @@ class AtomVecAngleKokkos : public AtomVecKokkos {
/* 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 type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

9
src/KOKKOS/atom_vec_atomic_kokkos.h
View File

@ -110,4 +110,13 @@ class AtomVecAtomicKokkos : public AtomVecKokkos {
/* 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 type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

9
src/KOKKOS/atom_vec_bond_kokkos.h
View File

@ -138,4 +138,13 @@ class AtomVecBondKokkos : public AtomVecKokkos {
/* 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 type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

9
src/KOKKOS/atom_vec_charge_kokkos.h
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@ -123,4 +123,13 @@ class AtomVecChargeKokkos : public AtomVecKokkos {
/* 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 type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

9
src/KOKKOS/atom_vec_full_kokkos.h
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@ -180,4 +180,13 @@ class AtomVecFullKokkos : public AtomVecKokkos {
/* 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 type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

9
src/KOKKOS/atom_vec_molecular_kokkos.h
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@ -175,4 +175,13 @@ class AtomVecMolecularKokkos : public AtomVecKokkos {
/* 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 type in Atoms section of data file
Atom types must range from 1 to specified # of types.
*/

13
src/KOKKOS/comm_kokkos.cpp
View File

@ -54,6 +54,7 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
// k_buf_send = ArrayTypes<LMPDeviceType>::
// tdual_xfloat_2d("comm:k_buf_send",(maxsend+BUFEXTRA+5)/6,6);
// buf_send = k_buf_send.view<LMPHostType>().ptr_on_device();
maxsend = 0;
buf_send = NULL;
@ -61,6 +62,7 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
// k_buf_recv = ArrayTypes<LMPDeviceType>::
// tdual_xfloat_2d("comm:k_buf_recv",(maxrecv+5)/6,6);
// buf_recv = k_buf_recv.view<LMPHostType>().ptr_on_device();
maxrecv = 0;
buf_recv = NULL;
@ -363,7 +365,8 @@ void CommKokkos::exchange()
if(!exchange_comm_classic) {
static int print = 1;
if(print) {
error->warning(FLERR,"Kokkos communication does not currently support fixes sending data. Switching to classic communication.");
error->warning(FLERR,"Fixes cannot send data in Kokkos communication, "
"switching to classic communication");
print = 0;
}
exchange_comm_classic = true;
@ -768,7 +771,7 @@ void CommKokkos::borders_device() {
nsend = total_send.h_view(0);
} else {
error->all(FLERR,"Required border comm not yet "
"implemented with Kokkos\n");
"implemented with Kokkos");
for (i = nfirst; i < nlast; i++) {
itype = type[i];
if (x[i][dim] >= mlo[itype] && x[i][dim] <= mhi[itype]) {
@ -780,7 +783,7 @@ void CommKokkos::borders_device() {
} else {
error->all(FLERR,"Required border comm not yet "
"implemented with Kokkos\n");
"implemented with Kokkos");
if (style == SINGLE) {
ngroup = atom->nfirst;
for (i = 0; i < ngroup; i++)
@ -819,7 +822,7 @@ void CommKokkos::borders_device() {
grow_send_kokkos(nsend*size_border,0);
if (ghost_velocity) {
error->all(FLERR,"Required border comm not yet "
"implemented with Kokkos\n");
"implemented with Kokkos");
n = avec->pack_border_vel(nsend,sendlist[iswap],buf_send,
pbc_flag[iswap],pbc[iswap]);
}
@ -853,7 +856,7 @@ void CommKokkos::borders_device() {
if (ghost_velocity) {
error->all(FLERR,"Required border comm not yet "
"implemented with Kokkos\n");
"implemented with Kokkos");
avec->unpack_border_vel(nrecv,atom->nlocal+atom->nghost,buf);
}
else

13
src/KOKKOS/comm_kokkos.h
View File

@ -73,4 +73,17 @@ class CommKokkos : public CommBrick {
/* ERROR/WARNING messages:
E: Ghost velocity forward comm not yet implemented with Kokkos
This is a current restriction.
W: Fixes cannot send data in Kokkos communication, switching to classic communication
This is current restriction with Kokkos.
E: Required border comm not yet implemented with Kokkos
There are various limitations in the communication options supported
by Kokkos.
*/

48
src/KOKKOS/fix_langevin_kokkos.h
View File

@ -214,39 +214,13 @@ namespace LAMMPS_NS {
/* ERROR/WARNING messages:
E: Illegal ... command
E: Fix langevin omega is not yet implemented with kokkos
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
This option is not yet available.
E: Fix langevin period must be > 0.0
E: Fix langevin angmom is not yet implemented with kokkos
The time window for temperature relaxation must be > 0
E: Fix langevin omega requires atom style sphere
Self-explanatory.
E: Fix langevin angmom requires atom style ellipsoid
Self-explanatory.
E: Variable name for fix langevin does not exist
Self-explanatory.
E: Variable for fix langevin is invalid style
It must be an equal-style variable.
E: Fix langevin omega requires extended particles
One of the particles has radius 0.0.
E: Fix langevin angmom requires extended particles
This fix option cannot be used with point paritlces.
This option is not yet available.
E: Cannot zero Langevin force of 0 atoms
@ -257,18 +231,4 @@ namespace LAMMPS_NS {
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.
*/

14
src/KOKKOS/kokkos.h
View File

@ -40,3 +40,17 @@ class KokkosLMP : protected Pointers {
}
#endif
/* ERROR/WARNING messages:
E: Invalid Kokkos command-line args
Self-explanatory. See Section 2.7 of the manual for details.
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.
*/

8
src/KOKKOS/pair_buck_kokkos.h
View File

@ -118,4 +118,12 @@ class PairBuckKokkos : public PairBuck {
/* ERROR/WARNING messages:
E: Cannot use Kokkos pair style with rRESPA inner/middle
rRESPA inner/middle options are not yet supported by Kokkos.
E: Cannot use chosen neighbor list style with buck/kk
That style is not supported by Kokkos.
*/

10
src/KOKKOS/pair_coul_cut_kokkos.h
View File

@ -134,4 +134,14 @@ class PairCoulCutKokkos : public PairCoulCut {
/* 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 chosen neighbor list style with coul/cut/kk
That style is not supported by Kokkos.
*/

4
src/KOKKOS/pair_coul_dsf_kokkos.h
View File

@ -96,4 +96,8 @@ class PairCoulDSFKokkos : public PairCoulDSF {
/* ERROR/WARNING messages:
E: Cannot use chosen neighbor list style with coul/dsf/kk
That style is not supported by Kokkos.
*/

4
src/KOKKOS/pair_coul_wolf_kokkos.h
View File

@ -98,4 +98,8 @@ class PairCoulWolfKokkos : public PairCoulWolf {
/* ERROR/WARNING messages:
E: Cannot use chosen neighbor list style with coul/wolf/kk
That style is not supported by Kokkos.
*/

4
src/KOKKOS/pair_eam_kokkos.h
View File

@ -172,4 +172,8 @@ class PairEAMKokkos : public PairEAM {
/* ERROR/WARNING messages:
E: Cannot use chosen neighbor list style with pair eam/kk
That style is not supported by Kokkos.
*/

14
src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
View File

@ -128,4 +128,18 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut {
/* 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 Kokkos pair style with rRESPA inner/middle
rRESPA inner/middle options are not yet supported by Kokkos.
E: Cannot use chosen neighbor list style with lj/cut/coul/cut/kk
That style is not supported by Kokkos.
*/

14
src/KOKKOS/pair_lj_cut_kokkos.h
View File

@ -116,4 +116,18 @@ class PairLJCutKokkos : public PairLJCut {
/* 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 Kokkos pair style with rRESPA inner/middle
rRESPA inner/middle options are not yet supported by Kokkos.
E: Cannot use chosen neighbor list style with lj/cut/kk
That style is not supported by Kokkos.
*/

4
src/KOKKOS/pair_table_kokkos.h
View File

@ -293,4 +293,8 @@ When using pair style table with a long-range KSpace solver, the
cutoffs for all atom type pairs must all be the same, since the
long-range solver starts at that cutoff.
E: Cannot use chosen neighbor list style with lj/cut/kk
That style is not supported by Kokkos.
*/

13
src/KSPACE/ewald.h
View File

@ -115,17 +115,8 @@ This feature is not yet supported.
E: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with a long-range
Coulombic or dispersion component be used.
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 the long-range Coulombic solvers.
Setting a kspace style requires that a pair style with matching
long-range Coulombic or dispersion components be used.
E: KSpace accuracy must be > 0

4
src/KSPACE/ewald_disp.h
View File

@ -120,8 +120,8 @@ Must have periodic x,y dimensions and non-periodic z dimension to use
E: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with a long-range
Coulombic or dispersion component be used.
Setting a kspace style requires that a pair style with matching
long-range Coulombic or dispersion components be used.
E: Unsupported mixing rule in kspace_style ewald/disp

22
src/KSPACE/msm.h
View File

@ -156,6 +156,10 @@ E: Cannot (yet) use MSM with 2d simulation
This feature is not yet supported.
E: MSM can only currently be used with comm_style brick
This is a current restriction in LAMMPS.
E: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
@ -175,17 +179,12 @@ 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 or dispersion component be used.
Setting a kspace style requires that a pair style with matching
long-range Coulombic or dispersion components be used.
E: Cannot use kspace solver on system with no charge
E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
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 the long-range Coulombic solvers.
Self-explanatory.
E: KSpace accuracy must be > 0
@ -216,10 +215,9 @@ 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: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial
with kspace_style MSM
E: Non-numeric box dimensions - simulation unstable
The kspace scalar pressure option cannot be used to obtain per-atom virial.
The box size has apparently blown up.
E: Out of range atoms - cannot compute MSM

4
src/KSPACE/msm_cg.h
View File

@ -60,6 +60,10 @@ E: Must use 'kspace_modify pressure/scalar no' with kspace_style msm/cg
The kspace scalar pressure option is not compatible with kspace_style msm/cg.
E: Non-numeric box dimensions - simulation unstable
The box size has apparently blown up.
E: Out of range atoms - cannot compute MSM
One or more atoms are attempting to map their charge to a MSM grid point

24
src/KSPACE/pair_born_coul_msm.h
View File

@ -44,30 +44,6 @@ class PairBornCoulMSM : public PairBornCoulLong {
/* 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.
E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.

24
src/KSPACE/pair_buck_coul_msm.h
View File

@ -43,30 +43,6 @@ class PairBuckCoulMSM : public PairBuckCoulLong {
/* 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.
E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.

24
src/KSPACE/pair_coul_msm.h
View File

@ -40,30 +40,6 @@ class PairCoulMSM : public PairCoulLong {
/* 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/msm 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.
E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.

36
src/KSPACE/pair_lj_charmm_coul_msm.h
View File

@ -44,26 +44,7 @@ class PairLJCharmmCoulMSM : public PairLJCharmmCoulLong {
/* 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: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial
with kspace_style MSM
E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.
@ -71,19 +52,4 @@ E: Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM
The kspace scalar pressure option cannot (yet) be used with rRESPA.
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.
*/

24
src/KSPACE/pair_lj_cut_coul_msm.h
View File

@ -44,25 +44,6 @@ class PairLJCutCoulMSM : public PairLJCutCoulLong {
/* 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/msm 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: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.
@ -71,9 +52,4 @@ E: Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM
The kspace scalar pressure option cannot (yet) be used with rRESPA.
E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
*/

2
src/KSPACE/pppm.cpp
View File

@ -230,7 +230,7 @@ void PPPM::init()
int *p_typeA = (int *) force->pair->extract("typeA",itmp);
int *p_typeB = (int *) force->pair->extract("typeB",itmp);
if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
error->all(FLERR,"Pair style is incompatible with KSpace style");
error->all(FLERR,"Pair style is incompatible with TIP4P KSpace style");
qdist = *p_qdist;
typeO = *p_typeO;
typeH = *p_typeH;

25
src/KSPACE/pppm.h
View File

@ -222,6 +222,10 @@ 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: PPPM can only currently be used with comm_style brick
This is a current restriction in LAMMPS.
E: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
@ -243,8 +247,12 @@ This is a limitation of the PPPM implementation in LAMMPS.
E: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with a long-range
Coulombic or dispersion component be used.
Setting a kspace style requires that a pair style with matching
long-range Coulombic or dispersion components be used.
E: Pair style is incompatible with TIP4P KSpace style
The pair style does not have the requires TIP4P settings.
E: Bond and angle potentials must be defined for TIP4P
@ -263,15 +271,6 @@ E: Cannot (yet) use PPPM with triclinic box and TIP4P
This feature is not yet supported.
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 the long-range Coulombic solvers.
W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
This may lead to a larger grid than desired. See the kspace_modify overlap
@ -308,6 +307,10 @@ The Newton-Raphson solver failed to converge to a good value for
g_ewald. This error should not occur for typical problems. Please
send an email to the developers.
E: Non-numeric box dimensions - simulation unstable
The box size has apparently blown up.
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid

4
src/KSPACE/pppm_cg.h
View File

@ -58,6 +58,10 @@ 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: Non-numeric box dimensions - simulation unstable
The box size has apparently blown up.
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid

33
src/KSPACE/pppm_disp.h
View File

@ -385,6 +385,10 @@ 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.
E: PPPMDisp can only currently be used with comm_style brick
This is a current restriction in LAMMPS.
E: Cannot use nonperiodic boundaries with PPPMDisp
For kspace style pppm/disp, all 3 dimensions must have periodic
@ -402,8 +406,8 @@ This is a limitation of the PPPM implementation in LAMMPS.
E: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with a long-range
Coulombic or dispersion component be used.
Setting a kspace style requires that a pair style with matching
long-range Coulombic or dispersion components be used.
E: Unsupported order in kspace_style pppm/disp, pair_style %s
@ -413,20 +417,9 @@ W: Charges are set, but coulombic solver is not used
Self-explanatory.
E: Kspace style with selected options requires atom attribute q
E: PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation
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
No atoms in system have a non-zero charge. Change charges or change
options of the kspace solver/pair style.
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 the long-range Coulombic solvers.
An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.
E: Bond and angle potentials must be defined for TIP4P
@ -481,7 +474,7 @@ E: Matrix factorization to split dispersion coefficients failed
This should not normally happen. Contact the developers.
W: Error in splitting of dispersion coeffs is estimated %g%
W: Estimated error in splitting of dispersion coeffs is %g
Error is greater than 0.0001 percent.
@ -493,10 +486,6 @@ E: Epsilon or sigma reference not set by pair style in PPPMDisp
Self-explanatory.
E: PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation
An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.
E: KSpace accuracy too large to estimate G vector
Reduce the accuracy request or specify gwald explicitly
@ -532,6 +521,10 @@ The code is unable to compute a grid size consistent with the desired
accuracy. This error should not occur for typical problems. Please
send an email to the developers.
E: Non-numeric box dimensions - simulation unstable
The box size has apparently blown up.
E: Out of range atoms - cannot compute PPPMDisp
One or more atoms are attempting to map their charge to a PPPM grid

4
src/KSPACE/pppm_disp_tip4p.h
View File

@ -54,6 +54,10 @@ E: Kspace style pppm/disp/tip4p requires newton on
Self-explanatory.
E: Non-numeric box dimensions - simulation unstable
The box size has apparently blown up.
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid

4
src/KSPACE/pppm_stagger.h
View File

@ -92,6 +92,10 @@ E: Cannot (yet) use kspace_style pppm/stagger with triclinic systems
This feature is not yet supported.
E: Non-numeric box dimensions - simulation unstable
The box size has apparently blown up.
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid

4
src/KSPACE/pppm_tip4p.h
View File

@ -52,6 +52,10 @@ E: Kspace style pppm/tip4p requires newton on
Self-explanatory.
E: Non-numeric box dimensions - simulation unstable
The box size has apparently blown up.
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid

6
src/MANYBODY/pair_comb3.cpp
View File

@ -320,7 +320,7 @@ void PairComb3::read_lib()
FILE *fp = force->open_potential("lib.comb3");
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open COMB3 C library file \n");
sprintf(str,"Cannot open COMB3 lib.comb3 file");
error->one(FLERR,str);
}
@ -2572,9 +2572,9 @@ void PairComb3::tables()
rvdw[1][inty] = params[iparam_ij].vsig * 0.950;
// radius check: outter radius vs. sigma
// radius check: outer radius vs. sigma
if( rvdw[0][inty] > rvdw[1][inty] )
error->all(FLERR,"Error in vdw spline: inner radius > outter radius");
error->all(FLERR,"Error in vdw spline: inner radius > outer radius");
rrc[0] = rvdw[1][inty];

40
src/MANYBODY/pair_comb3.h
View File

@ -280,16 +280,16 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style COMB requires atom IDs
E: Pair style COMB3 requires atom IDs
This is a requirement to use the AIREBO potential.
This is a requirement to use the COMB3 potential.
E: Pair style COMB requires newton pair on
E: Pair style COMB3 requires newton pair on
See the newton command. This is a restriction to use the COMB
See the newton command. This is a restriction to use the COMB3
potential.
E: Pair style COMB requires atom attribute q
E: Pair style COMB3 requires atom attribute q
Self-explanatory.
@ -298,36 +298,42 @@ 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
E: Cannot open COMB3 lib.comb3 file
The specified COMB potential file cannot be opened. Check that the
The COMB3 library file cannot be opened. Check that the path and name
are correct.
E: Cannot open COMB3 potential file %s
The specified COMB3 potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in COMB potential file
E: Incorrect format in COMB3 potential file
Incorrect number of words per line in the potential file.
E: Illegal COMB parameter
E: Illegal COMB3 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.
The potential file has more than one entry for the same element.
E: Potential file is missing an entry
The potential file for a SW or Tersoff potential does not have a
needed entry.
The potential file does not have a needed entry.
W: Pair COMB charge %.10f with force %.10f hit min barrier
E: Neighbor list overflow, boost neigh_modify one
Something is possibly wrong with your model.
There are too many neighbors of a single atom. Use the neigh_modify
command to increase the max number of neighbors allowed for one atom.
You may also want to boost the page size.
W: Pair COMB charge %.10f with force %.10f hit max barrier
E: Error in vdw spline: inner radius > outer radius
Something is possibly wrong with your model.
A pre-tabulated spline is invalid. Likely a problem with the
potential parameters.
*/

5
src/MISC/fix_deposit.h
View File

@ -171,9 +171,4 @@ E: Molecule template ID for fix deposit does not exist
Self-explanatory.
W: Molecule template for fix deposit has multiple molecules
The fix deposit command will only create molecules of a single type,
i.e. the first molecule in the template.
*/

5
src/MISC/fix_oneway.cpp
View File

@ -22,6 +22,7 @@
#include "error.h"
#include "force.h"
#include "region.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -39,7 +40,7 @@ FixOneWay::FixOneWay(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (narg < 6) error->all(FLERR,"Illegal fix oneway command");
nevery = force->inumeric(FLERR,arg[3]);
if (nevery < 1) error->all(FLERR,"Illegal nevery value for fix oneway");
if (nevery < 1) error->all(FLERR,"Illegal fix oneway command");
int len = strlen(arg[4]);
regionstr = new char[len];
@ -81,7 +82,7 @@ void FixOneWay::init()
{
regionidx = domain->find_region(regionstr);
if (regionidx < 0)
error->warning(FLERR,"Region for fix oneway does not exist");
error->all(FLERR,"Region for fix oneway does not exist");
}
/* ---------------------------------------------------------------------- */

4
src/MISC/fix_oneway.h
View File

@ -51,4 +51,8 @@ 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: Region for fix oneway does not exist
Self-explanatory.
*/

2
src/MPIIO/dump_atom_mpiio.h
View File

@ -76,7 +76,7 @@ class DumpAtomMPIIO : public DumpAtom {
/* ERROR/WARNING messages:
E: Cannot open dump file
E: Cannot open dump file %s
The output file for the dump command cannot be opened. Check that the
path and name are correct.

15
src/MPIIO/dump_cfg_mpiio.h
View File

@ -60,18 +60,15 @@ class DumpCFGMPIIO : public DumpCFG {
/* ERROR/WARNING messages:
E: Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu'
E: Cannot open dump file %s
This is a requirement of the CFG output format. See the dump cfg doc
page for more details.
The output file for the dump command cannot be opened. Check that the
path and name are correct.
E: Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu
E: Too much per-proc info for dump
Self-explanatory.
E: Invalid keyword in dump cfg command
Self-explanatory.
The size of the buffered string must fit in a 32-bit integer for a
dump.
E: Dump cfg requires one snapshot per file

2
src/MPIIO/dump_custom_mpiio.h
View File

@ -69,7 +69,7 @@ class DumpCustomMPIIO : public DumpCustom {
/* ERROR/WARNING messages:
E: Cannot open dump file
E: Cannot open dump file %s
The output file for the dump command cannot be opened. Check that the
path and name are correct.

2
src/MPIIO/dump_xyz_mpiio.h
View File

@ -63,7 +63,7 @@ class DumpXYZMPIIO : public DumpXYZ {
/* ERROR/WARNING messages:
E: Cannot open dump file
E: Cannot open dump file %s
The output file for the dump command cannot be opened. Check that the
path and name are correct.

22
src/PERI/compute_dilatation_atom.h
View File

@ -46,3 +46,25 @@ class ComputeDilatationAtom : 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.
W: More than one compute dilatation/atom
Self-explanatory.
E: Compute dilatation/atom cannot be used with this pair style
Self-explanatory.
E: Compute dilatation/atom requires Peridynamic pair style
Self-explanatory.
*/

22
src/PERI/compute_plasticity_atom.h
View File

@ -42,3 +42,25 @@ class ComputePlasticityAtom : 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 plasticity/atom cannot be used with this pair style
Self-explanatory.
W: More than one compute plasticity/atom
Self-explanatory.
E: Compute plasticity/atom requires Peridynamic pair style
Self-explanatory.
*/

2
src/PERI/pair_peri_eps.h
View File

@ -104,7 +104,7 @@ E: Fix peri neigh does not exist
Somehow a fix that the pair style defines has been deleted.
E: Divide by 0 in influence function of pair peri/lps
E: Divide by 0 in influence function
This should not normally occur. It is likely a problem with your
model.

3
src/PYTHON/python.cpp
View File

@ -154,13 +154,12 @@ void Python::command(int narg, char **arg)
//PySys_SetArgv(1,&arg);
//PyObject *pName = PyString_FromString("__main__");
//if (!pName) error->all(FLERR,"Bad pName");
//if (!pName) error->Xall(FLERR,"Bad pName");
//PyObject *pModule = PyImport_Import(pName);
//Py_DECREF(pName);
PyObject *pModule = PyImport_AddModule("__main__");
if (!pModule) error->all(FLERR,"Could not initialize embedded Python");
//if (!pModule) error->one(FLERR,"Could not initialize embedded Python");
pyMain = (void *) pModule;
}

68
src/PYTHON/python.h
View File

@ -57,3 +57,71 @@ class Python : protected Pointers {
}
#endif
/* ERROR/WARNING messages:
E: Invalid python 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: Python invoke of undefined function
Cannot invoke a function that has not been previously defined.
E: Python variable does not match Python function
Trying to invoke a function that returns a value, but no
matching python-style variable has been specified.
E: Cannot embed Python when also extending Python with LAMMPS
When running LAMMPS via Python through the LAMMPS library interface
you cannot also user the input script python command.
E: Could not initialize embedded Python
The main module in Python was not accessible.
E: Could not open Python file
The specified file of Python code cannot be opened. Check that the
path and name are correct.
E: Could not process Python file
The Python code in the specified file was not run sucessfully by
Python, probably due to errors in the Python code.
E: Could not process Python string
The Python code in the here string was not run sucessfully by Python,
probably due to errors in the Python code.
E: Could not find Python function
The provided Python code was run successfully, but it not
define a callable function with the required name.
E: Python function is not callable
The provided Python code was run successfully, but it not
define a callable function with the required name.
E: Could not create Python function arguments
This is an internal Python error, possibly because the number
of inputs to the function is too large.
E: Could not evaluate Python function input variable
Self-explanatory.
E: Python function evaluation failed
The Python function did not run succesfully and/or did not return a
value (if it is supposed to return a value). This is probably due to
some error condition in the function.
*/

27
src/QEQ/fix_qeq.h
View File

@ -127,3 +127,30 @@ class FixQEq : public Fix {
}
#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: QEQ with 'newton pair off' not supported
See the newton command. This is a restriction to use the QEQ fixes.
W: Fix qeq CG convergence failed (%g) after %d iterations at %ld step
Self-explanatory.
E: Cannot open fix qeq parameter file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Invalid fix qeq parameter file
Element index > number of atom types.
*/

26
src/QEQ/fix_qeq_dynamic.h
View File

@ -44,3 +44,29 @@ class FixQEqDynamic : public FixQEq {
#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 qeq/dynamic requires atom attribute q
Self-explanatory.
E: Fix qeq/dynamic group has no atoms
Self-explanatory.
W: Fix qeq/dynamic tolerance may be too small for damped dynamics
Self-explanatory.
W: Charges did not converge at step %ld: %lg
Self-explanatory.
*/

20
src/QEQ/fix_qeq_point.h
View File

@ -39,3 +39,23 @@ class FixQEqPoint : public FixQEq {
}
#endif
#endif
/* ERROR/WARNING messages:
E: Fix qeq/point requires atom attribute q
Self-explanatory.
E: Fix qeq/point group has no atoms
Self-explanatory.
W: H matrix size has been exceeded: m_fill=%d H.m=%d\n
This is the size of the matrix.
E: Fix qeq/point has insufficient QEq matrix size
UNDOCUMENTED
*/

3
src/QEQ/fix_qeq_shielded.cpp
View File

@ -58,7 +58,7 @@ void FixQEqShielded::init()
neighbor->requests[irequest]->full = 1;
int ntypes = atom->ntypes;
memory->create(shld,ntypes+1,ntypes+1,"qeq:shileding");
memory->create(shld,ntypes+1,ntypes+1,"qeq:shielding");
init_shielding();
@ -234,5 +234,4 @@ double FixQEqShielded::calculate_H( double r, double gamma )
denom = pow(denom,0.3333333333333);
return Taper * EV_TO_KCAL_PER_MOL / denom;
}

36
src/QEQ/fix_qeq_shielded.h
View File

@ -41,3 +41,39 @@ class FixQEqShielded : public FixQEq {
}
#endif
#endif
/* ERROR/WARNING messages:
E: Fix qeq/shielded requires atom attribute q
Self-explanatory.
E: Fix qeq/shielded group has no atoms
Self-explanatory.
E: Invalid param file for fix qeq/shielded
Invalid value of gamma.
W: Fix qeq has non-zero lower Taper radius cutoff
Absolute value must be <= 0.01.
E: Fix qeq has negative upper Taper radius cutoff
Self-explanatory.
W: Fix qeq has very low Taper radius cutoff
Value should typically be >= 5.0.
W: H matrix size has been exceeded: m_fill=%d H.m=%d\n
This is the size of the matrix.
E: Fix qeq/shielded has insufficient QEq matrix size
UNDOCUMENTED
*/

38
src/QEQ/fix_qeq_slater.h
View File

@ -44,3 +44,41 @@ class FixQEqSlater : public FixQEq {
}
#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 qeq/slater requires atom attribute q
Self-explanatory.
E: Fix qeq/slater group has no atoms
Self-explanatory.
E: Invalid param file for fix qeq/slater
Zeta value is 0.0.
E: No pair coul/streitz for fix qeq/slater
These commands must be used together.
E: Fix qeq/slater could not extract params from pair coul/streitz
This should not happen unless pair coul/streitz has been altered.
W: H matrix size has been exceeded: m_fill=%d H.m=%d\n
This is the size of the matrix.
E: Fix qeq/slater has insufficient QEq matrix size
UNDOCUMENTED
*/

4
src/REAX/pair_reax.h
View File

@ -129,6 +129,10 @@ E: Pair style reax requires newton pair on
This is a requirement to use the ReaxFF potential.
E: Pair style reax requires atom attribute q
The atom style defined does not have this attribute.
W: Not using real units with pair reax
This is most likely an error, unless you have created your own ReaxFF

4
src/REPLICA/verlet_split.h
View File

@ -66,6 +66,10 @@ E: Verlet/split requires Rspace partition size be multiple of Kspace partition s
This is so there is an equal number of Rspace processors for every
Kspace processor.
E: Verlet/split can only currently be used with comm_style brick
This is a current restriction in LAMMPS.
E: Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim
This is controlled by the processors command.

24
src/RIGID/fix_rattle.cpp
View File

@ -703,7 +703,7 @@ void FixRattle::end_of_step()
comm->forward_comm_fix(this);
}
if (!check_constraints(v, RATTLE_TEST_POS, RATTLE_TEST_VEL)) {
error->one(FLERR, "RATTLE failed!");
error->one(FLERR, "RATTLE failed");
}
}
@ -743,12 +743,12 @@ bool FixRattle::check2(double **v, int m, bool checkr, bool checkv)
stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol));
if (!stat)
error->one(FLERR,"Coordinate constraints are not satisfied "
error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
"up to desired tolerance");
stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol));
if (!stat)
error->one(FLERR,"Velocity constraints are not satisfied "
error->one(FLERR,"RATTLE velocity constraints are not satisfied "
"up to desired tolerance");
return stat;
}
@ -780,13 +780,13 @@ bool FixRattle::check3(double **v, int m, bool checkr, bool checkv)
stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol ||
fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol));
if (!stat)
error->one(FLERR,"Coordinate constraints are not satisfied "
error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
"up to desired tolerance");
stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol ||
fabs(MathExtra::dot3(r02,v02)) > tol));
if (!stat)
error->one(FLERR,"Velocity constraints are not satisfied "
error->one(FLERR,"RATTLE velocity constraints are not satisfied "
"up to desired tolerance!");
return stat;
}
@ -823,14 +823,14 @@ bool FixRattle::check4(double **v, int m, bool checkr, bool checkv)
fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol ||
fabs(sqrt(MathExtra::dot3(r03,r03))-bond3) > tol));
if (!stat)
error->one(FLERR,"Coordinate constraints are not satisfied "
"up to desired tolerance!");
error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
"up to desired tolerance");
stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol ||
fabs(MathExtra::dot3(r02,v02)) > tol ||
fabs(MathExtra::dot3(r03,v03)) > tol));
if (!stat)
error->one(FLERR,"Velocity constraints are not satisfied "
error->one(FLERR,"RATTLE velocity constraints are not satisfied "
"up to desired tolerance!");
return stat;
}
@ -866,14 +866,14 @@ bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv)
fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol ||
fabs(sqrt(MathExtra::dot3(r12,r12))-bond12) > tol));
if (!stat)
error->one(FLERR,"Coordinate constraints are not satisfied "
"up to desired tolerance!");
error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
"up to desired tolerance");
stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol ||
fabs(MathExtra::dot3(r02,v02)) > tol ||
fabs(MathExtra::dot3(r12,v12)) > tol));
if (!stat)
error->one(FLERR,"Velocity constraints are not satisfied "
"up to desired tolerance!");
error->one(FLERR,"RATTLE velocity constraints are not satisfied "
"up to desired tolerance");
return stat;
}

28
src/RIGID/fix_rattle.h
View File

@ -72,3 +72,31 @@ class FixRattle : public FixShake {
#endif
#endif
/* ERROR/WARNING messages:
W: Fix rattle should come after all other integration fixes
This fix is designed to work after all other integration fixes change
atom positions. Thus it should be the last integration fix specified.
If not, it will not satisfy the desired constraints as well as it
otherwise would.
E: RATTLE determinant = 0.0
The determinant of the matrix being solved for a single cluster
specified by the fix rattle command is numerically invalid.
E: RATTLE failed
Certain constraints were not satisfied.
E: RATTLE coordinate constraints are not satisfied up to desired tolerance
Self-explanatory.
E: RATTLE velocity constraints are not satisfied up to desired tolerance
Self-explanatory.
*/

2
src/RIGID/fix_rigid.h
View File

@ -209,7 +209,7 @@ NPT/NPH fix must be defined in input script after all rigid fixes,
else the rigid fix contribution to the pressure virial is
incorrect.
W: Cannot count rigid body degrees-of-freedom before bodies are fully initialized
W: Cannot count rigid body degrees-of-freedom before bodies are initialized
This means the temperature associated with the rigid bodies may be
incorrect on this timestep.

10
src/RIGID/fix_rigid_nh.cpp
View File

@ -88,23 +88,23 @@ FixRigidNH::FixRigidNH(LAMMPS *lmp, int narg, char **arg) :
(p_start[0] != p_start[1] || p_start[0] != p_start[2] ||
p_stop[0] != p_stop[1] || p_stop[0] != p_stop[2] ||
p_period[0] != p_period[1] || p_period[0] != p_period[2]))
error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
if (pcouple == XYZ && dimension == 2 &&
(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
p_period[0] != p_period[1]))
error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
if (pcouple == XY &&
(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
p_period[0] != p_period[1]))
error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
if (pcouple == YZ &&
(p_start[1] != p_start[2] || p_stop[1] != p_stop[2] ||
p_period[1] != p_period[2]))
error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
if (pcouple == XZ &&
(p_start[0] != p_start[2] || p_stop[0] != p_stop[2] ||
p_period[0] != p_period[2]))
error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
if ((tstat_flag && t_period <= 0.0) ||
(p_flag[0] && p_period[0] <= 0.0) ||

4
src/RIGID/fix_rigid_nh.h
View File

@ -121,10 +121,6 @@ E: Cannot use fix rigid npt/nph on a non-periodic dimension
When specifying a diagonal pressure component, the dimension must be
periodic.
E: Invalid fix rigid npt/nph pressure settings
Settings for coupled dimensions must be the same.
E: Fix rigid nvt/npt/nph damping parameters must be > 0.0
Self-explanatory.

10
src/RIGID/fix_rigid_nh_small.cpp
View File

@ -101,23 +101,23 @@ FixRigidNHSmall::FixRigidNHSmall(LAMMPS *lmp, int narg, char **arg) :
(p_start[0] != p_start[1] || p_start[0] != p_start[2] ||
p_stop[0] != p_stop[1] || p_stop[0] != p_stop[2] ||
p_period[0] != p_period[1] || p_period[0] != p_period[2]))
error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
if (pcouple == XYZ && domain->dimension == 2 &&
(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
p_period[0] != p_period[1]))
error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
if (pcouple == XY &&
(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
p_period[0] != p_period[1]))
error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
if (pcouple == YZ &&
(p_start[1] != p_start[2] || p_stop[1] != p_stop[2] ||
p_period[1] != p_period[2]))
error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
if (pcouple == XZ &&
(p_start[0] != p_start[2] || p_stop[0] != p_stop[2] ||
p_period[0] != p_period[2]))
error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
if ((tstat_flag && t_period <= 0.0) ||
(p_flag[0] && p_period[0] <= 0.0) ||

40
src/RIGID/fix_rigid_nh_small.h
View File

@ -102,29 +102,25 @@ inline double FixRigidNHSmall::maclaurin_series(double x)
/* ERROR/WARNING messages:
E: Fix rigid npt/nph period must be > 0.0
E: Fix rigid/small npt/nph period must be > 0.0
Self-explanatory.
E: Invalid fix rigid npt/nph command for a 2d simulation
E: Invalid fix rigid/small npt/nph command for a 2d simulation
Cannot control z dimension in a 2d model.
E: Invalid fix rigid npt/nph command pressure settings
E: Invalid fix rigid/small npt/nph command pressure settings
If multiple dimensions are coupled, those dimensions must be
specified.
E: Cannot use fix rigid npt/nph on a non-periodic dimension
E: Cannot use fix rigid/small npt/nph on a non-periodic dimension
When specifying a diagonal pressure component, the dimension must be
periodic.
E: Invalid fix rigid npt/nph pressure settings
Settings for coupled dimensions must be the same.
E: Fix rigid nvt/npt/nph damping parameters must be > 0.0
E: Fix rigid/small nvt/npt/nph damping parameters must be > 0.0
Self-explanatory.
@ -132,21 +128,21 @@ E: Fix rigid npt/nph dilate group ID does not exist
Self-explanatory.
E: Temp ID for fix rigid npt/nph does not exist
Specified compute temperature must be valid.
E: fix rigid npt/nph does not yet allow triclinic box
E: Temperature ID for fix rigid nvt/npt/nph does not exist
Self-explanatory.
E: Fix rigid npt/nph does not yet allow triclinic box
This is a current restriction in LAMMPS.
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: Press ID for fix rigid npt/nph does not exist
E: Pressure ID for fix rigid npt/nph does not exist
Specified compute pressure must be valid.
Self-explanatory.
E: Illegal ... command
@ -179,16 +175,4 @@ 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.
*/

7
src/RIGID/fix_rigid_nph_small.cpp
View File

@ -40,14 +40,15 @@ FixRigidNPHSmall::FixRigidNPHSmall(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (pstat_flag == 0)
error->all(FLERR,"Pressure control must be used with fix nph");
error->all(FLERR,"Pressure control must be used with fix nph/small");
if (tstat_flag == 1)
error->all(FLERR,"Temperature control must not be used with fix nph");
error->all(FLERR,"Temperature control must not be used with fix nph/small");
if (p_start[0] < 0.0 || p_start[1] < 0.0 || p_start[2] < 0.0 ||
p_stop[0] < 0.0 || p_stop[1] < 0.0 || p_stop[2] < 0.0)
error->all(FLERR,"Target pressure for fix rigid/nph cannot be 0.0");
error->all(FLERR,"Target pressure for fix rigid/nph cannot be < 0.0");
// convert input periods to frequency
p_freq[0] = p_freq[1] = p_freq[2] = 0.0;
if (p_flag[0]) p_freq[0] = 1.0 / p_period[0];

12
src/RIGID/fix_rigid_nph_small.h
View File

@ -38,16 +38,16 @@ class FixRigidNPHSmall : public FixRigidNHSmall {
/* ERROR/WARNING messages:
E: Pressure control must be used with fix rigid nph/small
E: Pressure control must be used with fix nph/small
UNDOCUMENTED
Self-explanatory.
E: Temperature control must not be used with fix rigid/nph/small
E: Temperature control must not be used with fix nph/small
UNDOCUMENTED
Self-explanatory.
E: Target pressure for fix rigid/nph/small cannot be 0.0
E: Target pressure for fix rigid/nph cannot be < 0.0
UNDOCUMENTED
Self-explanatory.
*/

8
src/RIGID/fix_rigid_npt_small.cpp
View File

@ -45,16 +45,16 @@ FixRigidNPTSmall::FixRigidNPTSmall(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Target temperature for fix rigid/npt/small cannot be 0.0");
if (p_start[0] < 0.0 || p_start[1] < 0.0 || p_start[2] < 0.0 ||
p_stop[0] < 0.0 || p_stop[1] < 0.0 || p_stop[2] < 0.0)
error->all(FLERR,"Target pressure for fix rigid/npt/small cannot be 0.0");
error->all(FLERR,"Target pressure for fix rigid/npt/small cannot be < 0.0");
if (t_period <= 0.0) error->all(FLERR,"Fix rigid/npt/small period must be > 0.0");
// thermostat chain parameters
if (t_chain < 1) error->all(FLERR,"Illegal fix_modify command");
if (t_iter < 1) error->all(FLERR,"Illegal fix_modify command");
if (t_chain < 1) error->all(FLERR,"Fix rigid npt/small t_chain should not be less than 1");
if (t_iter < 1) error->all(FLERR,"Fix rigid npt/small t_chain should not be less than 1");
if (t_order != 3 && t_order != 5)
error->all(FLERR,"Fix_modify order must be 3 or 5");
error->all(FLERR,"Fix rigid npt/small t_order must be 3 or 5");
// convert input periods to frequency

22
src/RIGID/fix_rigid_npt_small.h
View File

@ -40,26 +40,30 @@ class FixRigidNPTSmall : public FixRigidNHSmall {
E: Did not set temp or press for fix rigid/npt/small
UNDOCUMENTED
Self-explanatory.
E: Target temperature for fix rigid/npt/small cannot be 0.0
UNDOCUMENTED
Self-explanatory.
E: Target pressure for fix rigid/npt/small cannot be 0.0
E: Target pressure for fix rigid/npt/small cannot be < 0.0
UNDOCUMENTED
Self-explanatory.
E: Fix rigid/npt/small period must be > 0.0
UNDOCUMENTED
Self-explanatory.
E: Illegal ... command
E: Fix rigid npt/small t_chain should not be less than 1
UNDOCUMENTED
Self-explanatory.
E: Fix_modify order must be 3 or 5
E: Fix rigid npt/small t_iter should not be less than 1
UNDOCUMENTED
Self-explanatory.
E: Fix rigid npt/small t_order must be 3 or 5
Self-explanatory.
*/

18
src/RIGID/fix_rigid_nvt_small.h
View File

@ -39,22 +39,26 @@ class FixRigidNVTSmall : public FixRigidNHSmall {
E: Did not set temp for fix rigid/nvt/small
UNDOCUMENTED
Self-explanatory.
E: Target temperature for fix rigid/nvt/small cannot be 0.0
UNDOCUMENTED
Self-explanatory.
E: Fix rigid/nvt/small period must be > 0.0
UNDOCUMENTED
Self-explanatory.
E: Illegal ... command
E: Fix rigid nvt/small t_chain should not be less than 1
UNDOCUMENTED
Self-explanatory.
E: Fix_modify order must be 3 or 5
E: Fix rigid nvt/small t_iter should not be less than 1
UNDOCUMENTED
Self-explanatory.
E: Fix rigid nvt/small t_order must be 3 or 5
Self-explanatory.
*/

14
src/RIGID/fix_rigid_small.h
View File

@ -233,10 +233,9 @@ E: Molecule template ID for fix rigid/small does not exist
Self-explanatory.
W: Molecule template for fix rigid/small has multiple molecules
E: Fix rigid/small nvt/npt/nph dilate group ID does not exist
The fix rigid/small command will only recoginze molecules of a single
type, i.e. the first molecule in the template.
Self-explanatory.
E: Fix rigid/small molecule must have coordinates
@ -272,6 +271,11 @@ E: Fix rigid/small atom has non-zero image flag in a non-periodic dimension
Image flags for non-periodic dimensions should not be set.
E: Inconsistent use of finite-size particles by molecule template molecules
Not all of the molecules define a radius for their constituent
particles.
E: Insufficient Jacobi rotations for rigid body
Eigensolve for rigid body was not sufficiently accurate.
@ -290,10 +294,6 @@ E: Unexpected end of fix rigid/small file
A read operation from the file failed.
E: Fix rigid file has no lines
Self-explanatory.
E: Incorrect rigid body format in fix rigid/small file
The number of fields per line is not what expected.

22
src/SNAP/compute_sna_atom.h
View File

@ -51,3 +51,25 @@ class ComputeSNAAtom : 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 sna/atom requires a pair style be defined
Self-explanatory.
E: Compute sna/atom cutoff is longer than pairwise cutoff
Self-explanatory.
W: More than one compute sna/atom
Self-explanatory.
*/

22
src/SNAP/compute_snad_atom.h
View File

@ -52,3 +52,25 @@ class ComputeSNADAtom : 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 snad/atom requires a pair style be defined
Self-explanatory.
E: Compute snad/atom cutoff is longer than pairwise cutoff
Self-explanatory.
W: More than one compute snad/atom
Self-explanatory.
*/

22
src/SNAP/compute_snav_atom.h
View File

@ -53,3 +53,25 @@ class ComputeSNAVAtom : 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 snav/atom requires a pair style be defined
Self-explanatory.
E: Compute snav/atom cutoff is longer than pairwise cutoff
Self-explanatory.
W: More than one compute snav/atom
Self-explanatory.
*/

35
src/SNAP/pair_snap.cpp
View File

@ -23,10 +23,11 @@
#include "neigh_list.h"
#include "neigh_request.h"
#include "sna.h"
#include "memory.h"
#include "error.h"
#include "openmp_snap.h"
#include "domain.h"
#include "memory.h"
#include "error.h"
#include <cmath>
using namespace LAMMPS_NS;
@ -749,15 +750,7 @@ void PairSNAP::load_balance()
if (comm->cutghostuser <
neighbor->cutneighmax+extra_cutoff())
error->all(FLERR,"Communication cutoff is too small "
"for SNAP micro load balancing.\n"
"Typically this can happen, if you change "
"the neighbor skin after your pair_style "
"command or if your box dimensions grow "
"during the run.\n"
"You need to set it via "
"'communicate single cutoff NUMBER' "
"to the needed length.");
error->all(FLERR,"Communication cutoff too small for SNAP micro load balancing");
int nrecv = ghostinum;
int totalsend = 0;
@ -1239,12 +1232,11 @@ void PairSNAP::settings(int narg, char **arg)
// optional arguments
for (int i=0; i < narg; i++) {
if (i+2>narg) error->all(FLERR,"Illegal pair_style command."
" Too few arguments.");
if (i+2>narg) error->all(FLERR,"Illegal pair_style command");
if (strcmp(arg[i],"nthreads")==0) {
nthreads=force->inumeric(FLERR,arg[++i]);
#if defined(LMP_USER_OMP)
error->all(FLERR,"Please set number of threads via package omp command");
error->all(FLERR,"Must set number of threads via package omp command");
#else
omp_set_num_threads(nthreads);
comm->nthreads=nthreads;
@ -1271,8 +1263,8 @@ void PairSNAP::settings(int narg, char **arg)
double tmp = mincutoff + 0.1;
sprintf(buffer, "Communication cutoff is too small "
"for SNAP micro load balancing. "
"It will be increased to: %lf.",mincutoff+0.1);
"for SNAP micro load balancing, increased to %lf",
mincutoff+0.1);
if (comm->me==0)
error->warning(FLERR,buffer);
@ -1295,14 +1287,10 @@ void PairSNAP::settings(int narg, char **arg)
if (strcmp(arg[i],"determine")==0)
schedule_user = 5;
if (schedule_user == 0)
error->all(FLERR,"Illegal pair_style command."
" Illegal schedule argument.");
error->all(FLERR,"Illegal pair_style command");
continue;
}
char buffer[255];
sprintf(buffer, "Illegal pair_style command."
" Unrecognized argument: %s.\n",arg[i]);
error->all(FLERR,buffer);
error->all(FLERR,"Illegal pair_style command");
}
if (nthreads < 0)
@ -1322,8 +1310,7 @@ void PairSNAP::settings(int narg, char **arg)
use_shared_arrays ||
do_load_balance ||
schedule_user)
error->all(FLERR,"Illegal pair_style command."
"Advanced options require setting 'optimized 1'.");
error->all(FLERR,"Illegal pair_style command");
}
/* ----------------------------------------------------------------------

61
src/SNAP/pair_snap.h
View File

@ -108,3 +108,64 @@ protected:
#endif
#endif
/* ERROR/WARNING messages:
E: Communication cutoff too small for SNAP micro load balancing
This can happen if you change the neighbor skin after your pair_style
command or if your box dimensions grow during a run. You can set the
cutoff explicitly via the comm_modify cutoff 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: Must set number of threads via package omp command
Because you are using the USER-OMP package, set the number of threads
via its settings, not by the pair_style snap nthreads setting.
W: Communication cutoff is too small for SNAP micro load balancing, increased to %lf
Self-explanatory.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Incorrect SNAP parameter file
The file cannot be parsed correctly, check its internal syntax.
E: Pair style SNAP requires newton pair on
See the newton command. This is a restriction to use the SNAP
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 SNAP coefficient file %s
The specified SNAP coefficient file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in SNAP coefficient file
Incorrect number of words per line in the coefficient file.
E: Cannot open SNAP parameter file %s
The specified SNAP parameter file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in SNAP parameter file
Incorrect number of words per line in the parameter file.
*/

9
src/SNAP/sna.h
View File

@ -141,3 +141,12 @@ private:
}
#endif
/* ERROR/WARNING messages:
E: Invalid argument to factorial %d
N must be >= 0 and <= 167, otherwise the factorial result is too
large.
*/

25
src/SRD/fix_srd.cpp
View File

@ -1336,13 +1336,7 @@ void FixSRD::collisions_single()
ninside++;
if (insideflag == INSIDE_ERROR || insideflag == INSIDE_WARN) {
char str[128];
if (type != WALL)
sprintf(str,
"SRD particle " TAGINT_FORMAT " started "
"inside big particle " TAGINT_FORMAT
" on step " BIGINT_FORMAT " bounce %d",
atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
else
if (type != WALL) {
sprintf(str,
"SRD particle " TAGINT_FORMAT " started "
"inside big particle " TAGINT_FORMAT
@ -1350,6 +1344,14 @@ void FixSRD::collisions_single()
atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
error->warning(FLERR,str);
} else{
sprintf(str,
"SRD particle " TAGINT_FORMAT " started "
"inside wall %d on step " BIGINT_FORMAT " bounce %d",
atom->tag[i],j,update->ntimestep,ibounce+1);
if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
error->warning(FLERR,str);
}
}
break;
}
@ -1493,6 +1495,7 @@ void FixSRD::collisions_multi()
ninside++;
if (insideflag == INSIDE_ERROR || insideflag == INSIDE_WARN) {
char str[128];
if (type != WALL) {
sprintf(str,
"SRD particle " TAGINT_FORMAT " started "
"inside big particle " TAGINT_FORMAT
@ -1500,6 +1503,14 @@ void FixSRD::collisions_multi()
atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
error->warning(FLERR,str);
} else{
sprintf(str,
"SRD particle " TAGINT_FORMAT " started "
"inside wall %d on step " BIGINT_FORMAT " bounce %d",
atom->tag[i],j,update->ntimestep,ibounce+1);
if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
error->warning(FLERR,str);
}
}
t_first = 0.0;
break;

16
src/SRD/fix_srd.h
View File

@ -278,7 +278,7 @@ E: Fix srd requires ghost atoms store velocity
Use the comm_modify vel yes command to enable this.
E: Fix SRD no-slip requires atom attribute torque
E: Fix srd no-slip requires atom attribute torque
This is because the SRD collisions will impart torque to the solute
particles.
@ -288,6 +288,10 @@ E: Cannot change timestep once fix srd is setup
This is because various SRD properties depend on the timestep
size.
E: Fix srd can only currently be used with comm_style brick
This is a current restriction in LAMMPS.
E: Cannot use fix wall/srd more than once
Nor is their a need to since multiple walls can be specified
@ -345,6 +349,16 @@ 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.
E: SRD particle %d started inside wall %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 wall %d on step %ld bounce %d
See the inside keyword if you want this message to be an error vs
warning.
E: Bad quadratic solve for particle/line collision
This is an internal error. It should nornally not occur.

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