git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9567 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/BODY/body_nparticle.cpp

@@ -97,10 +97,10 @@ void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble,
   // error in data file if any values are NULL
 
   for (int i = 0; i < ninteger; i++)
-    if (ifile[0] == NULL) 
+    if (ifile[i] == NULL) 
       error->one(FLERR,"Invalid format in Bodies section of data file");
   for (int i = 0; i < ndouble; i++)
-    if (dfile[0] == NULL)
+    if (dfile[i] == NULL)
       error->one(FLERR,"Invalid format in Bodies section of data file");
 
   // set ninteger, ndouble in bonus and allocate 2 vectors of ints, doubles  

src/BODY/body_nparticle.h

@@ -52,6 +52,23 @@ E: Invalid body nparticle command
 
 Arguments in atom-style command are not correct.
 
+E: Invalid format in Bodies section of data file
+
+The specified number of integer or floating point values does not
+appear.
+
+E: Incorrect # of integer values in Bodies section of data file
+
+See doc page for body style.
+
+E: Incorrect integer value in Bodies section of data file
+
+See doc page for body style.
+
+E: Incorrect # of floating-point values in Bodies section of data file
+
+See doc page for body style.
+
 E: Insufficient Jacobi rotations for body nparticle
 
 Eigensolve for rigid body was not sufficiently accurate.

src/CLASS2/pair_lj_class2_coul_long.h

@@ -74,6 +74,6 @@ The atom style defined does not have this attribute.
 
 E: Pair style requires a KSpace style
 
-This pair style is designed for use with a KSpace style.
+No kspace style is defined.
 
 */

src/COLLOID/pair_colloid.h

@@ -60,7 +60,7 @@ class PairColloid : public Pair {
 
 E: Overlapping small/large in pair colloid
 
-This potential is inifinte when there is an overlap.
+This potential is infinite when there is an overlap.
 
 E: Overlapping large/large in pair colloid
 

src/GPU/pppm_gpu.cpp

@@ -137,7 +137,7 @@ void PPPMGPU::init()
   // unsupported option
 
   if (differentiation_flag == 1)
-    error->all(FLERR,"Cannot do analytic differentiation with pppm/gpu");
+    error->all(FLERR,"Cannot (yet) do analytic differentiation with pppm/gpu");
 
   if (strcmp(update->integrate_style,"verlet/split") == 0) {
     kspace_split=true;

src/KSPACE/ewald.h

@@ -108,7 +108,7 @@ 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 component be selected.
+Coulombic or dispersion component be used.
 
 E: Cannot use kspace solver on system with no charge
 
@@ -117,7 +117,7 @@ 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.
+is not valid for the long-range Coulombic solvers.
 
 E: KSpace accuracy must be > 0
 

src/KSPACE/ewald_disp.h

@@ -120,7 +120,7 @@ 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 and Dispersion component be selected.
+Coulombic or dispersion component be used.
 
 E: Unsupported mixing rule in kspace_style ewald/disp
 
@@ -138,7 +138,7 @@ 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 Ewald or PPPM.
+is not valid for the long-range Coulombic solvers.
 
 E: KSpace accuracy too large to estimate G vector
 

src/KSPACE/msm.h

@@ -169,8 +169,7 @@ Single precision cannot be used with MSM.
 E: KSpace style is incompatible with Pair style
 
 Setting a kspace style requires that a pair style with a long-range
-Coulombic component be selected that is compatible with MSM.  Note
+Coulombic or dispersion component be used.
-that TIP4P is not (yet) supported by MSM.
 
 E: Cannot use kspace solver on system with no charge
 
@@ -179,7 +178,7 @@ No atoms in system have a non-zero charge.
 E: System is not charge neutral, net charge = %g
 
 The total charge on all atoms on the system is not 0.0, which
-is not valid for MSM.
+is not valid for the long-range Coulombic solvers.
 
 E: KSpace accuracy must be > 0
 
@@ -195,7 +194,7 @@ E: Too many MSM grid levels
 
 The max number of MSM grid levels is hardwired to 10.
 
-W: MSM mesh too small, increasing to 2 points in each direction)
+W: MSM mesh too small, increasing to 2 points in each direction
 
 Self-explanatory.
 

src/KSPACE/pair_born_coul_long.h

@@ -80,6 +80,6 @@ An atom style that defines this attribute must be used.
 
 E: Pair style requires a KSpace style
 
-This pair style is designed for use with a KSpace style.
+No kspace style is defined.
 
 */

src/KSPACE/pair_buck_coul_long.cpp

@@ -353,7 +353,7 @@ void PairBuckCoulLong::init_style()
   // insure use of KSpace long-range solver, set g_ewald
 
   if (force->kspace == NULL)
-    error->all(FLERR,"Pair style requres a KSpace style");
+    error->all(FLERR,"Pair style requires a KSpace style");
   g_ewald = force->kspace->g_ewald;
 
   neighbor->request(this);

src/KSPACE/pair_buck_coul_long.h

@@ -79,8 +79,8 @@ E: Pair style buck/coul/long requires atom attribute q
 
 The atom style defined does not have these attributes.
 
-E: Pair style requres a KSpace style
+E: Pair style requires a KSpace style
 
-This pair style is designed for use with a KSpace style.
+No kspace style is defined.
 
 */

src/KSPACE/pair_buck_long_coul_long.h

@@ -93,7 +93,7 @@ E: LJ6 off not supported in pair_style buck/long/coul/long
 
 Self-exlanatory.
 
-E: Coulomb cut not supported in pair_style buck/long/coul/long
+E: Coulomb cut not supported in pair_style buck/long/coul/coul
 
 Must use long-range Coulombic interactions.
 
@@ -111,7 +111,7 @@ The atom style defined does not have this attribute.
 
 E: Pair style requires a KSpace style
 
-This pair style is designed for use with a KSpace style.
+No kspace style is defined.
 
 E: All pair coeffs are not set
 

src/KSPACE/pair_coul_long.h

@@ -72,6 +72,6 @@ The atom style defined does not have this attribute.
 
 E: Pair style requires a KSpace style
 
-This pair style is designed for use with a KSpace style.
+No kspace style is defined.
 
 */

src/KSPACE/pair_lj_charmm_coul_long.h

@@ -99,6 +99,6 @@ rRESPA cutoffs.
 
 E: Pair style requires a KSpace style
 
-This pair style is designed for use with a KSpace style.
+No kspace style is defined.
 
 */

src/KSPACE/pair_lj_cut_coul_long.h

@@ -82,7 +82,7 @@ The atom style defined does not have this attribute.
 
 E: Pair style requires a KSpace style
 
-This pair style is designed for use with a KSpace style.
+No kspace style is defined.
 
 E: Pair cutoff < Respa interior cutoff
 

src/KSPACE/pair_lj_cut_tip4p_long.h

@@ -93,7 +93,7 @@ TIP4P potentials assume bond lengths in water are constrained
 by a fix shake command.
 
 E: Must use an angle style with TIP4P potential
-d
+
 TIP4P potentials assume angles in water are constrained by a fix shake
 command.
 

src/KSPACE/pair_lj_long_coul_long.cpp

@@ -84,11 +84,13 @@ void PairLJLongCoulLong::settings(int narg, char **arg)
   if (!comm->me && ewald_order & (1<<6)) 
     error->warning(FLERR,"Mixing forced for LJ coefficients");
   if (!comm->me && ewald_order == ((1<<1) | (1<<6)))
-    error->warning(FLERR,"Using largest cutoff for pair_style lj/long/coullong");
+    error->warning(FLERR,
+                   "Using largest cutoff for pair_style lj/long/coul/long");
   if (!*(++arg)) 
     error->all(FLERR,"Cutoffs missing in pair_style lj/long/coul/long");
   if (!((ewald_order^ewald_off) & (1<<1))) 
-    error->all(FLERR,"Coulomb cut not supported in pair_style lj/long/coul/long");
+    error->all(FLERR,
+               "Coulomb cut not supported in pair_style lj/long/coul/long");
   cut_lj_global = force->numeric(*(arg++));
   if (*arg && ((ewald_order & 0x42) == 0x42)) 
     error->all(FLERR,"Only one cutoff allowed when requesting all long");

src/KSPACE/pair_lj_long_coul_long.h

@@ -107,7 +107,7 @@ The atom style defined does not have this attribute.
 
 E: Pair style requires a KSpace style
 
-This pair style is designed for use with a KSpace style.
+No kspace style is defined.
 
 E: Pair cutoff < Respa interior cutoff
 

src/KSPACE/pair_lj_long_tip4p_long.cpp

@@ -452,9 +452,11 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg)
   if (!comm->me && ewald_order&(1<<6)) 
     error->warning(FLERR,"Mixing forced for lj coefficients");
   if (!comm->me && ewald_order==((1<<1)|(1<<6))) 
-    error->warning(FLERR,"Using largest cutoff for pair_style lj/long/tip4p/long");
+    error->warning(FLERR,
+                   "Using largest cutoff for pair_style lj/long/tip4p/long");
   if (!((ewald_order^ewald_off)&(1<<1))) 
-    error->all(FLERR,"Coulombic cut not supported in pair_style lj/long/tip4p/long");
+    error->all(FLERR,
+               "Coulomb cut not supported in pair_style lj/long/tip4p/long");
   typeO = force->inumeric(arg[1]);
   typeH = force->inumeric(arg[2]);
   typeB = force->inumeric(arg[3]);

src/KSPACE/pppm.h

@@ -232,7 +232,7 @@ 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 component be selected.
+Coulombic or dispersion component be used.
 
 E: Bond and angle potentials must be defined for TIP4P
 
@@ -254,7 +254,7 @@ 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.
+is not valid for the long-range Coulombic solvers.
 
 W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
 

src/KSPACE/pppm_disp.cpp

@@ -3009,9 +3009,12 @@ void PPPMDisp::set_n_pppm_6()
 
     count++;
 
-    // break loop if the accuracy has been reached or too many loops have been performed
+    // break loop if the accuracy has been reached 
+    // or too many loops have been performed
+
     if (df_kspace <= accuracy) break;
-    if (count > 500) error->all(FLERR, "Could not compute grid size for Dispersion!");
+    if (count > 500) 
+      error->all(FLERR,"Could not compute grid size for dispersion");
     h *= 0.95;
     h_x = h_y = h_z = h;
   }
@@ -3033,7 +3036,8 @@ double PPPMDisp::lj_rspace_error()
   double rgs = (cutoff_lj*g_ewald_6);
   rgs *= rgs;
   double rgs_inv = 1.0/rgs;
-  deltaf = csum/sqrt(natoms*xprd*yprd*zprd_slab*cutoff_lj)*sqrt(MY_PI)*pow(g_ewald_6, 5)*
+  deltaf = csum/sqrt(natoms*xprd*yprd*zprd_slab*cutoff_lj)*
+    sqrt(MY_PI)*pow(g_ewald_6,5)*
     exp(-rgs)*(1+rgs_inv*(3+rgs_inv*(6+rgs_inv*6)));
   return deltaf;
 }

src/KSPACE/pppm_disp.h

@@ -383,7 +383,7 @@ 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 and Dispersion component be selected.
+Coulombic or dispersion component be used.
 
 E: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s
 
@@ -411,7 +411,7 @@ 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 Ewald or PPPM coulombic solvers.
+is not valid for the long-range Coulombic solvers.
 
 E: Bond and angle potentials must be defined for TIP4P
 

src/KSPACE/pppm_old.h

@@ -167,84 +167,4 @@ class PPPMOld : public KSpace {
 
 /* ERROR/WARNING messages:
 
-E: Illegal ... command
-
-UNDOCUMENTED
-
-E: Cannot (yet) use PPPM with triclinic box
-
-UNDOCUMENTED
-
-E: Cannot use PPPM with 2d simulation
-
-UNDOCUMENTED
-
-E: Kspace style requires atom attribute q
-
-UNDOCUMENTED
-
-E: Cannot use nonperiodic boundaries with PPPM
-
-UNDOCUMENTED
-
-E: Incorrect boundaries with slab PPPM
-
-UNDOCUMENTED
-
-E: PPPM order cannot be < 2 or > than %d
-
-UNDOCUMENTED
-
-E: KSpace style is incompatible with Pair style
-
-UNDOCUMENTED
-
-E: Bond and angle potentials must be defined for TIP4P
-
-UNDOCUMENTED
-
-E: Bad TIP4P angle type for PPPM/TIP4P
-
-UNDOCUMENTED
-
-E: Bad TIP4P bond type for PPPM/TIP4P
-
-UNDOCUMENTED
-
-E: Cannot use kspace solver on system with no charge
-
-UNDOCUMENTED
-
-W: System is not charge neutral, net charge = %g
-
-UNDOCUMENTED
-
-W: Reducing PPPM order b/c stencil extends beyond neighbor processor
-
-UNDOCUMENTED
-
-E: PPPM grid is too large
-
-UNDOCUMENTED
-
-E: PPPM order has been reduced to 0
-
-UNDOCUMENTED
-
-E: KSpace accuracy must be > 0
-
-UNDOCUMENTED
-
-E: Cannot compute PPPM G
-
-UNDOCUMENTED
-
-E: Out of range atoms - cannot compute PPPM
-
-UNDOCUMENTED
-
-E: Cannot (yet) use K-space slab correction with compute group/group
-
-UNDOCUMENTED
-
 */

src/MC/fix_gcmc.cpp

@@ -100,7 +100,8 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
   
   // error checks on region and its extent being inside simulation box
 
-  region_xlo = region_xhi = region_ylo = region_yhi = region_zlo = region_zhi = 0.0;
+  region_xlo = region_xhi = region_ylo = region_yhi = 
+    region_zlo = region_zhi = 0.0;
   if (regionflag) {
     if (domain->regions[iregion]->bboxflag == 0)
       error->all(FLERR,"Fix gcmc region does not support a bounding box");

src/MC/fix_gcmc.h

@@ -205,14 +205,6 @@ E: Fix gcmc incorrect number of atoms per molecule
 
 The number of atoms in each gas molecule was not computed correctly.
 
-E: Fix gcmc region cannot be dynamic 
- 
-Only static regions can be used with fix gcmc. 
- 
-E: Fix gcmc region extends outside simulation box 
- 
-Self-explanatory. 
- 
 E: Region ID for fix gcmc does not exist 
  
 Self-explanatory.

src/RIGID/fix_rigid_nh.h

@@ -133,13 +133,13 @@ E: Fix rigid npt/nph dilate group ID does not exist
 
 Self-explanatory.
 
-E: Temperature ID for fix rigid nvt/npt does not exist
+E: Temperature ID for fix rigid nvt/npt/nph does not exist
 
-Self-explanatory
+Self-explanatory.
 
-E: fix rigid npt/nph does not yet allow triclinic box
+E: Fix rigid npt/nph does not yet allow triclinic box
 
-This is a current restriction of the command.
+Self-explanatory.
 
 E: Cannot use fix rigid npt/nph and fix deform on same component of stress tensor
 

src/RIGID/fix_rigid_nvt.h

@@ -37,12 +37,6 @@ class FixRigidNVT : public FixRigidNH {
 
 /* 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: Did not set temperature for fix rigid/nvt
 
 The temp keyword must be specified.
@@ -55,6 +49,12 @@ E: Fix rigid/nvt period must be > 0.0
 
 Self-explanatory.
 
+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 rigid/nvt temperature order must be 3 or 5
 
 Self-explanatory.

src/SHOCK/fix_append_atoms.cpp

@@ -127,7 +127,7 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"basis") == 0) {
       if (iarg+3 > narg) error->all(FLERR,"Illegal fix append/atoms command");
       if (domain->lattice == NULL)
-        error->all(FLERR,"Fis append/atoms requires a lattice be defined");
+        error->all(FLERR,"Fix append/atoms requires a lattice be defined");
       int ibasis = atoi(arg[iarg+1]);
       int itype = atoi(arg[iarg+2]);
       if (ibasis <= 0 || ibasis > nbasis || itype <= 0 || itype > atom->ntypes)

src/atom_vec_body.cpp

@@ -1422,7 +1422,7 @@ void AtomVecBody::check(int flag)
   for (int i = 0; i < atom->nlocal; i++) {
     if (atom->body[i] >= 0 && atom->body[i] >= nlocal_bonus) {
       printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
-      error->one(FLERR,"BAD AAA");
+      errorx->one(FLERR,"BAD AAA");
     }
   }
   for (int i = atom->nlocal; i < atom->nlocal+atom->nghost; i++) {
@@ -1430,32 +1430,32 @@ void AtomVecBody::check(int flag)
         (atom->body[i] < nlocal_bonus || 
          atom->body[i] >= nlocal_bonus+nghost_bonus)) {
       printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
-      error->one(FLERR,"BAD BBB");
+      errorx->one(FLERR,"BAD BBB");
     }
   }
   for (int i = 0; i < nlocal_bonus; i++) {
     if (bonus[i].ilocal < 0 || bonus[i].ilocal >= atom->nlocal) {
       printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
-      error->one(FLERR,"BAD CCC");
+      errorx->one(FLERR,"BAD CCC");
     }
   }
   for (int i = 0; i < nlocal_bonus; i++) {
     if (atom->body[bonus[i].ilocal] != i) {
       printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
-      error->one(FLERR,"BAD DDD");
+      errorx->one(FLERR,"BAD DDD");
     }
   }
   for (int i = nlocal_bonus; i < nlocal_bonus+nghost_bonus; i++) {
     if (bonus[i].ilocal < atom->nlocal || 
         bonus[i].ilocal >= atom->nlocal+atom->nghost) {
       printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
-      error->one(FLERR,"BAD EEE");
+      errorx->one(FLERR,"BAD EEE");
     }
   }
   for (int i = nlocal_bonus; i < nlocal_bonus+nghost_bonus; i++) {
     if (atom->body[bonus[i].ilocal] != i) {
       printf("Proc %d, step %ld, flag %d\n",comm->me,update->ntimestep,flag);
-      error->one(FLERR,"BAD FFF");
+      errorx->one(FLERR,"BAD FFF");
     }
   }
 }

src/input.h

@@ -156,6 +156,10 @@ E: Invalid variable name
 
 Variable name used in an input script line is invalid.
 
+E: Invalid immediate variable
+
+Syntax of immediate value is incorrect.
+
 E: Substitution for illegal variable
 
 Input script line contained a variable that could not be substituted

src/kspace.h

@@ -162,11 +162,8 @@ No pair style is defined.
 
 E: KSpace style is incompatible with Pair style
 
-The Ewald and PPPM solvers work with pair styles with a "coul/long" in
+Setting a kspace style requires that a pair style with a long-range
-their name.  The MSM solver with pair styles with a "coul/msm" in
+Coulombic or dispersion component be used.
-their name, The dispersion solvers with pair styles with a "lj/long"
-in the name.  The TIP4P solvers with pair styles with a "tip4p" in the
-name.
 
 W: For better accuracy use 'pair_modify table 0'
 

src/pair.cpp

@@ -255,7 +255,7 @@ void Pair::init_tables(double cut_coul, double *cut_respa)
   double qqrd2e = force->qqrd2e;
 
   if (force->kspace == NULL)
-    error->all(FLERR,"Pair style requres a KSpace style");
+    error->all(FLERR,"Pair style requires a KSpace style");
   double g_ewald = force->kspace->g_ewald;
   
   double cut_coulsq = cut_coul * cut_coul;

src/pair.h

@@ -236,7 +236,7 @@ E: All pair coeffs are not set
 All pair coefficients must be set in the data file or by the
 pair_coeff command before running a simulation.
 
-E: Pair style requres a KSpace style
+E: Pair style requires a KSpace style
 
 No kspace style is defined.