git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10197 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
@ -65,20 +65,24 @@ E: Incorrect args in pair_style command
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Self-explanatory.
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Self-explanatory.
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E: Cannot (yet) use 'electron' units with dipoles
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This feature is not yet supported.
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E: Incorrect args for pair coefficients
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E: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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Self-explanatory. Check the input script or data file.
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E: Pair dipole/cut requires atom attributes q, mu, torque
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E: Pair dipole/long requires atom attributes q, mu, torque
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The atom style defined does not have these attributes.
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UNDOCUMENTED
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E: Cannot (yet) use 'electron' units with dipoles
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This feature is not yet supported.
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E: Pair style requires a KSpace style
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E: Pair style requires a KSpace style
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No kspace style is defined.
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No kspace style is defined.
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*/
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U: Pair dipole/cut requires atom attributes q, mu, torque
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The atom style defined does not have these attributes.
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*/
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@ -59,22 +59,15 @@ PairLJLongDipoleLong::PairLJLongDipoleLong(LAMMPS *lmp) : Pair(lmp)
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// global settings
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// global settings
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// ----------------------------------------------------------------------
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// ----------------------------------------------------------------------
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#define PAIR_ILLEGAL "Illegal pair_style lj/long/dipole/long command"
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#define PAIR_CUTOFF "Only one cut-off allowed when requesting all long"
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#define PAIR_MISSING "Cut-offs missing in pair_style lj/long/dipole/long"
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#define PAIR_COUL_CUT "Coulombic cut not supported in pair_style lj/long/dipole/long"
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#define PAIR_LARGEST "Using largest cut-off for lj/long/dipole/long long long"
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#define PAIR_MIX "Geometric mixing assumed for 1/r^6 coefficients"
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void PairLJLongDipoleLong::options(char **arg, int order)
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void PairLJLongDipoleLong::options(char **arg, int order)
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{
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{
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const char *option[] = {"long", "cut", "off", NULL};
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const char *option[] = {"long", "cut", "off", NULL};
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int i;
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int i;
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if (!*arg) error->all(FLERR,PAIR_ILLEGAL);
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if (!*arg) error->all(FLERR,"Illegal pair_style lj/long/dipole/long command");
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for (i=0; option[i]&&strcmp(arg[0], option[i]); ++i);
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for (i=0; option[i]&&strcmp(arg[0], option[i]); ++i);
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switch (i) {
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switch (i) {
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default: error->all(FLERR,PAIR_ILLEGAL);
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default: error->all(FLERR,"Illegal pair_style lj/long/dipole/long command");
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case 0: ewald_order |= 1<<order; break; // set kspace r^-order
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case 0: ewald_order |= 1<<order; break; // set kspace r^-order
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case 2: ewald_off |= 1<<order; // turn r^-order off
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case 2: ewald_off |= 1<<order; // turn r^-order off
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case 1: break;
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case 1: break;
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@ -91,16 +84,18 @@ void PairLJLongDipoleLong::settings(int narg, char **arg)
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options(++arg, 3);
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options(++arg, 3);
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options(arg, 1);
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options(arg, 1);
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if (!comm->me && ewald_order&(1<<6))
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if (!comm->me && ewald_order&(1<<6))
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error->warning(FLERR,PAIR_MIX);
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error->warning(FLERR,"Geometric mixing assumed for 1/r^6 coefficients");
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if (!comm->me && ewald_order==((1<<3)|(1<<6)))
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if (!comm->me && ewald_order==((1<<3)|(1<<6)))
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error->warning(FLERR,PAIR_LARGEST);
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error->warning(FLERR,
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"Using largest cut-off for lj/long/dipole/long long long");
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if (!*(++arg))
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if (!*(++arg))
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error->all(FLERR,PAIR_MISSING);
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error->all(FLERR,"Cut-offs missing in pair_style lj/long/dipole/long");
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if (!((ewald_order^ewald_off)&(1<<3)))
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if (!((ewald_order^ewald_off)&(1<<3)))
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error->all(FLERR,PAIR_COUL_CUT);
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error->all(FLERR,
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"Coulombic cut not supported in pair_style lj/long/dipole/long");
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cut_lj_global = force->numeric(FLERR,*(arg++));
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cut_lj_global = force->numeric(FLERR,*(arg++));
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if (narg == 4 && (ewald_order==74))
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if (narg == 4 && (ewald_order==74))
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error->all(FLERR,PAIR_CUTOFF);
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error->all(FLERR,"Only one cut-off allowed when requesting all long");
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if (narg == 4) cut_coul = force->numeric(FLERR,*(arg++));
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if (narg == 4) cut_coul = force->numeric(FLERR,*(arg++));
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else cut_coul = cut_lj_global;
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else cut_coul = cut_lj_global;
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@ -194,7 +189,8 @@ void *PairLJLongDipoleLong::extract(const char *id, int &dim)
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void PairLJLongDipoleLong::coeff(int narg, char **arg)
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void PairLJLongDipoleLong::coeff(int narg, char **arg)
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{
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{
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if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients");
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if (narg < 4 || narg > 5)
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error->all(FLERR,"Incorrect args for pair coefficients");
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if (!allocated) allocate();
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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int ilo,ihi,jlo,jhi;
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@ -74,21 +74,21 @@ W: Geometric mixing assumed for 1/r^6 coefficients
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Self-explanatory.
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Self-explanatory.
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W: Using largest cutoff for lj/long/dipole/long
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W: Using largest cut-off for lj/long/dipole/long long long
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Self-exlanatory.
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UNDOCUMENTED
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E: Cutoffs missing in pair_style lj/long/dipole/long
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E: Cut-offs missing in pair_style lj/long/dipole/long
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Self-exlanatory.
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UNDOCUMENTED
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E: Coulombic cut not supported in pair_style lj/long/dipole/long
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E: Coulombic cut not supported in pair_style lj/long/dipole/long
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Must use long-range Coulombic interactions.
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Must use long-range Coulombic interactions.
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E: Only one cutoff allowed when requesting all long
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E: Only one cut-off allowed when requesting all long
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Self-explanatory.
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UNDOCUMENTED
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E: Incorrect args for pair coefficients
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E: Incorrect args for pair coefficients
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@ -108,10 +108,27 @@ The atom style defined does not have these attributes.
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E: Pair style is incompatible with KSpace style
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E: Pair style is incompatible with KSpace style
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Self-explanatory.
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If a pair style with a long-range Coulombic component is selected,
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then a kspace style must also be used.
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E: Pair style lj/long/dipole/long does not currently support respa
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E: Pair style lj/long/dipole/long does not currently support respa
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This feature is not yet supported.
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This feature is not yet supported.
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*/
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E: Pair cutoff < Respa interior cutoff
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UNDOCUMENTED
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U: Using largest cutoff for lj/long/dipole/long
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Self-exlanatory.
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U: Cutoffs missing in pair_style lj/long/dipole/long
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Self-exlanatory.
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U: Only one cutoff allowed when requesting all long
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Self-explanatory.
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*/
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@ -49,15 +49,15 @@ class PairGayBerneGPU : public PairGayBerne {
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/* ERROR/WARNING messages:
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/* ERROR/WARNING messages:
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E: Pair gayberne/gpu requires atom style ellipsoid
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Self-explanatory.
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E: Insufficient memory on accelerator
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E: Insufficient memory on accelerator
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There is insufficient memory on one of the devices specified for the gpu
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There is insufficient memory on one of the devices specified for the gpu
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package
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package
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E: Pair gayberne/gpu requires atom style ellipsoid
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Self-explanatory.
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E: Cannot use newton pair with gayberne/gpu pair style
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E: Cannot use newton pair with gayberne/gpu pair style
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Self-explanatory.
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Self-explanatory.
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@ -90,6 +90,10 @@ E: Fix pour region ID does not exist
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Self-explanatory.
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Self-explanatory.
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E: Fix pour polydisperse fractions do not sum to 1.0
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UNDOCUMENTED
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E: Must specify a region in fix pour
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E: Must specify a region in fix pour
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The region keyword must be specified with this fix.
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The region keyword must be specified with this fix.
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@ -145,11 +145,6 @@ W: System is not charge neutral, net charge = %g
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The total charge on all atoms on the system is not 0.0, which
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The total charge on all atoms on the system is not 0.0, which
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is not valid for the long-range Coulombic solvers.
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is not valid for the long-range Coulombic solvers.
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E: KSpace accuracy too large to estimate G vector
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Reduce the accuracy request or specify gwald explicitly
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via the kspace_modify command.
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W: Ewald/disp Newton solver failed, using old method to estimate g_ewald
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W: Ewald/disp Newton solver failed, using old method to estimate g_ewald
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Self-explanatory. Choosing a different cutoff value may help.
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Self-explanatory. Choosing a different cutoff value may help.
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@ -162,4 +157,9 @@ E: Epsilon or sigma reference not set by pair style in ewald/n
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The pair style is not providing the needed epsilon or sigma values.
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The pair style is not providing the needed epsilon or sigma values.
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U: KSpace accuracy too large to estimate G vector
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Reduce the accuracy request or specify gwald explicitly
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via the kspace_modify command.
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*/
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*/
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@ -192,6 +192,11 @@ E: KSpace accuracy must be > 0
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The kspace accuracy designated in the input must be greater than zero.
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The kspace accuracy designated in the input must be greater than zero.
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W: Adjusting Coulombic cutoff for MSM, new cutoff = %g
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The adjust/cutoff command is turned on and the Coulombic cutoff has been
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adjusted to match the user-specified accuracy.
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W: Number of MSM mesh points increased to be a multiple of 2
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W: Number of MSM mesh points increased to be a multiple of 2
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MSM requires that the number of grid points in each direction be a multiple
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MSM requires that the number of grid points in each direction be a multiple
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@ -206,11 +211,6 @@ W: MSM mesh too small, increasing to 2 points in each direction
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Self-explanatory.
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Self-explanatory.
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W: Adjusting Coulombic cutoff for MSM, new cutoff = %g
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The adjust/cutoff command is turned on and the Coulombic cutoff has been
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adjusted to match the user-specified accuracy.
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E: MSM grid is too large
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E: MSM grid is too large
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The global MSM grid is larger than OFFSET in one or more dimensions.
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The global MSM grid is larger than OFFSET in one or more dimensions.
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@ -91,7 +91,8 @@ void PairLJLongCoulLong::settings(int narg, char **arg)
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if (!*(++arg))
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if (!*(++arg))
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error->all(FLERR,"Cutoffs missing in pair_style lj/long/coul/long");
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error->all(FLERR,"Cutoffs missing in pair_style lj/long/coul/long");
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if (!((ewald_order^ewald_off) & (1<<1)))
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if (!((ewald_order^ewald_off) & (1<<1)))
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error->all(FLERR,"Coulomb cut not supported in pair_style lj/long/coul/long");
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error->all(FLERR,
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"Coulomb cut not supported in pair_style lj/long/coul/long");
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cut_lj_global = force->numeric(FLERR,*(arg++));
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cut_lj_global = force->numeric(FLERR,*(arg++));
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if (narg == 4 && ((ewald_order & 0x42) == 0x42))
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if (narg == 4 && ((ewald_order & 0x42) == 0x42))
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error->all(FLERR,"Only one cutoff allowed when requesting all long");
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error->all(FLERR,"Only one cutoff allowed when requesting all long");
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@ -77,13 +77,13 @@ Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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command-line option when running LAMMPS to see the offending line.
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W: Mixing forced for LJ coefficients
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W: Mixing forced for lj coefficients
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Self-explanatory.
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UNDOCUMENTED
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W: Using largest cutoff for pair_style lj/long/coul/long
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W: Using largest cutoff for lj/long/coul/long
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Self-explanatory.
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UNDOCUMENTED
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E: Cutoffs missing in pair_style lj/long/coul/long
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E: Cutoffs missing in pair_style lj/long/coul/long
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@ -101,9 +101,9 @@ E: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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Self-explanatory. Check the input script or data file.
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E: Pair style lj/long/coul/long requires atom attribute q
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E: Invoking coulombic in pair style lj/coul requires atom attribute q
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The atom style defined does not have this attribute.
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UNDOCUMENTED
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E: Pair style requires a KSpace style
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E: Pair style requires a KSpace style
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@ -114,4 +114,16 @@ E: Pair cutoff < Respa interior cutoff
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One or more pairwise cutoffs are too short to use with the specified
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One or more pairwise cutoffs are too short to use with the specified
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rRESPA cutoffs.
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rRESPA cutoffs.
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U: Mixing forced for LJ coefficients
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Self-explanatory.
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U: Using largest cutoff for pair_style lj/long/coul/long
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Self-explanatory.
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||||||
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U: Pair style lj/long/coul/long requires atom attribute q
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The atom style defined does not have this attribute.
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*/
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*/
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@ -177,7 +177,7 @@ void PPPM::init()
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triclinic_check();
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triclinic_check();
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if (domain->triclinic && differentiation_flag == 1)
|
if (domain->triclinic && differentiation_flag == 1)
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error->all(FLERR,"Cannot (yet) use PPPM with triclinic box "
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error->all(FLERR,"Cannot (yet) use PPPM with triclinic box "
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"and kspace_modify diff a'");
|
"and kspace_modify diff ad");
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if (domain->triclinic && slabflag)
|
if (domain->triclinic && slabflag)
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error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and "
|
error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and "
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"slab correction");
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"slab correction");
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@ -3061,8 +3061,8 @@ void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int BA_flag)
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|||||||
"correction with compute group/group");
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"correction with compute group/group");
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||||||
|
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||||||
if (differentiation_flag)
|
if (differentiation_flag)
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error->all(FLERR,"Cannot (yet) use 'kspace_modify "
|
error->all(FLERR,"Cannot (yet) use kspace_modify "
|
||||||
"diff ad' with compute group/group");
|
"diff ad with compute group/group");
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||||||
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||||||
if (!group_allocate_flag) allocate_groups();
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if (!group_allocate_flag) allocate_groups();
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||||||
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||||||
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|||||||
@ -209,7 +209,7 @@ Self-explanatory. Check the input script syntax and compare to the
|
|||||||
documentation for the command. You can use -echo screen as a
|
documentation for the command. You can use -echo screen as a
|
||||||
command-line option when running LAMMPS to see the offending line.
|
command-line option when running LAMMPS to see the offending line.
|
||||||
|
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||||||
E: Cannot (yet) use PPPM with triclinic box and 'kspace_modify diff ad'
|
E: Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad
|
||||||
|
|
||||||
This feature is not yet supported.
|
This feature is not yet supported.
|
||||||
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|
||||||
@ -328,7 +328,7 @@ E: Cannot (yet) use K-space slab correction with compute group/group
|
|||||||
|
|
||||||
This option is not yet supported.
|
This option is not yet supported.
|
||||||
|
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||||||
E: Cannot (yet) use 'kspace_modify diff ad' with compute group/group
|
E: Cannot (yet) use kspace_modify diff ad with compute group/group
|
||||||
|
|
||||||
This option is not yet supported.
|
This option is not yet supported.
|
||||||
|
|
||||||
|
|||||||
@ -348,10 +348,6 @@ Self-explanatory. Check the input script syntax and compare to the
|
|||||||
documentation for the command. You can use -echo screen as a
|
documentation for the command. You can use -echo screen as a
|
||||||
command-line option when running LAMMPS to see the offending line.
|
command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
E: Cannot (yet) use PPPMDisp with triclinic box
|
|
||||||
|
|
||||||
UNDOCUMENTED
|
|
||||||
|
|
||||||
E: Cannot use PPPMDisp with 2d simulation
|
E: Cannot use PPPMDisp with 2d simulation
|
||||||
|
|
||||||
UNDOCUMENTED
|
UNDOCUMENTED
|
||||||
@ -371,7 +367,7 @@ UNDOCUMENTED
|
|||||||
E: KSpace style is incompatible with Pair style
|
E: KSpace style is incompatible with Pair style
|
||||||
|
|
||||||
Setting a kspace style requires that a pair style with a long-range
|
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
|
E: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s
|
||||||
|
|
||||||
@ -398,7 +394,7 @@ options of the kspace solver/pair style.
|
|||||||
W: System is not charge neutral, net charge = %g
|
W: System is not charge neutral, net charge = %g
|
||||||
|
|
||||||
The total charge on all atoms on the system is not 0.0, which
|
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
|
E: Bond and angle potentials must be defined for TIP4P
|
||||||
|
|
||||||
@ -413,7 +409,7 @@ E: Bad TIP4P bond type for PPPMDisp/TIP4P
|
|||||||
|
|
||||||
UNDOCUMENTED
|
UNDOCUMENTED
|
||||||
|
|
||||||
W: Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor.
|
W: Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor
|
||||||
|
|
||||||
UNDOCUMENTED
|
UNDOCUMENTED
|
||||||
|
|
||||||
@ -425,7 +421,7 @@ E: Coulomb PPPMDisp order has been reduced below minorder
|
|||||||
|
|
||||||
UNDOCUMENTED
|
UNDOCUMENTED
|
||||||
|
|
||||||
W: Reducing PPPMDisp Dispersion order b/c stencil extends beyond neighbor processor
|
W: Reducing PPPMDisp dispersion order b/c stencil extends beyond neighbor processor
|
||||||
|
|
||||||
UNDOCUMENTED
|
UNDOCUMENTED
|
||||||
|
|
||||||
@ -439,7 +435,7 @@ UNDOCUMENTED
|
|||||||
|
|
||||||
E: PPPM grid stencil extends beyond nearest neighbor processor
|
E: PPPM grid stencil extends beyond nearest neighbor processor
|
||||||
|
|
||||||
UNDOCUMENTED
|
This is not allowed if the kspace_modify overlap setting is no.
|
||||||
|
|
||||||
E: epsilon or sigma reference not set by pair style in PPPMDisp
|
E: epsilon or sigma reference not set by pair style in PPPMDisp
|
||||||
|
|
||||||
@ -447,7 +443,8 @@ UNDOCUMENTED
|
|||||||
|
|
||||||
E: KSpace accuracy too large to estimate G vector
|
E: KSpace accuracy too large to estimate G vector
|
||||||
|
|
||||||
UNDOCUMENTED
|
Reduce the accuracy request or specify gwald explicitly
|
||||||
|
via the kspace_modify command.
|
||||||
|
|
||||||
E: Could not compute grid size for Coulomb interaction!
|
E: Could not compute grid size for Coulomb interaction!
|
||||||
|
|
||||||
@ -455,7 +452,9 @@ UNDOCUMENTED
|
|||||||
|
|
||||||
E: Could not compute g_ewald
|
E: Could not compute g_ewald
|
||||||
|
|
||||||
UNDOCUMENTED
|
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: Could not adjust g_ewald_6
|
E: Could not adjust g_ewald_6
|
||||||
|
|
||||||
@ -475,6 +474,27 @@ E: Out of range atoms - cannot compute PPPMDisp
|
|||||||
|
|
||||||
UNDOCUMENTED
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
U: Cannot (yet) use PPPMDisp with triclinic box
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
U: Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor.
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
U: Reducing PPPMDisp dispersion order b/c stencil extends beyond
|
||||||
|
neighbor processor
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
U: PPPMDisp dispersion grid is too large
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
U: Could not compute grid size for dispersion
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
U: Cannot (yet) use PPPM_disp with triclinic box
|
U: Cannot (yet) use PPPM_disp with triclinic box
|
||||||
|
|
||||||
This feature is not yet supported.
|
This feature is not yet supported.
|
||||||
@ -529,42 +549,42 @@ U: Reducing PPPM_disp Coulomb order b/c stencil extends beyond neighbor processo
|
|||||||
LAMMPS is attempting this in order to allow the simulation
|
LAMMPS is attempting this in order to allow the simulation
|
||||||
to run. It should not effect the PPPM_disp accuracy.
|
to run. It should not effect the PPPM_disp accuracy.
|
||||||
|
|
||||||
U: Reducing PPPM_disp Dispersion order b/c stencil extends beyond neighbor processor
|
U: Reducing PPPM_disp dispersion order b/c stencil extends beyond neighbor processor
|
||||||
|
|
||||||
LAMMPS is attempting this in order to allow the simulation
|
LAMMPS is attempting this in order to allow the simulation
|
||||||
to run. It should not effect the PPPM_disp accuracy.
|
to run. It should not effect the PPPM_disp accuracy.
|
||||||
|
|
||||||
U: PPPM_disp Coulomb grid is too large
|
U: PPPM_disp Coulomb grid is too large
|
||||||
|
|
||||||
The global PPPM_disp grid for Coulomb interactions is larger than OFFSET in one or more dimensions.
|
The global PPPM_disp grid for Coulomb interactions is larger than
|
||||||
OFFSET is currently set to 16384. You likely need to decrease the
|
OFFSET in one or more dimensions. OFFSET is currently set to 16384.
|
||||||
requested precision.
|
You likely need to decrease the requested precision.
|
||||||
|
|
||||||
U: PPPM_grid Dispersion grid is too large
|
U: PPPM_grid dispersion grid is too large
|
||||||
|
|
||||||
One of the PPPM_disp grids for Dispersion interactions is larger than OFFSET in one or more dimensions.
|
One of the PPPM_disp grids for dispersion interactions is larger than
|
||||||
OFFSET is currently set to 16384. You likely need to decrease the
|
OFFSET in one or more dimensions. OFFSET is currently set to 16384.
|
||||||
requested precision.
|
You likely need to decrease the requested precision.
|
||||||
|
|
||||||
U: Coulomb PPPM_disp order has been reduced to 0
|
U: Coulomb PPPM_disp order has been reduced to 0
|
||||||
|
|
||||||
LAMMPS has attempted to reduce the PPPM_disp coulomb order to enable the simulation
|
LAMMPS has attempted to reduce the PPPM_disp coulomb order to enable
|
||||||
to run, but can reduce the order no further. Try increasing the
|
the simulation to run, but can reduce the order no further. Try
|
||||||
accuracy of PPPM_disp coulomb by reducing the tolerance size, thus inducing a
|
increasing the accuracy of PPPM_disp coulomb by reducing the tolerance
|
||||||
larger PPPM_disp coulomb grid.
|
size, thus inducing a larger PPPM_disp coulomb grid.
|
||||||
|
|
||||||
U: Dispersion PPPM_disp order has been reduced to 0
|
U: Dispersion PPPM_disp order has been reduced to 0
|
||||||
|
|
||||||
LAMMPS has attempted to reduce the PPPM_disp dispersion order to enable the simulation
|
LAMMPS has attempted to reduce the PPPM_disp dispersion order to
|
||||||
to run, but can reduce the order no further. Try increasing the
|
enable the simulation to run, but can reduce the order no further.
|
||||||
accuracy of PPPM_disp dispersion by reducing the tolerance size, thus inducing a
|
Try increasing the accuracy of PPPM_disp dispersion by reducing the
|
||||||
larger PPPM_disp dispersion grid.
|
tolerance size, thus inducing a larger PPPM_disp dispersion grid.
|
||||||
|
|
||||||
U: Cannot compute PPPM_disp g_ewald
|
U: Cannot compute PPPM_disp g_ewald
|
||||||
|
|
||||||
LAMMPS failed to compute a valid approximation for the PPPM_disp g_ewald
|
LAMMPS failed to compute a valid approximation for the PPPM_disp
|
||||||
factor that partitions the computation between real space and k-space
|
g_ewald factor that partitions the computation between real space and
|
||||||
for Coulomb interactions.
|
k-space for Coulomb interactions.
|
||||||
|
|
||||||
U: Cannot compute final g_ewald_disp
|
U: Cannot compute final g_ewald_disp
|
||||||
|
|
||||||
|
|||||||
@ -167,4 +167,80 @@ class PPPMOld : public KSpace {
|
|||||||
|
|
||||||
/* ERROR/WARNING messages:
|
/* ERROR/WARNING messages:
|
||||||
|
|
||||||
|
E: Illegal ... command
|
||||||
|
|
||||||
|
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
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|||||||
@ -64,3 +64,47 @@ class PairLJCutTIP4PCut : public Pair {
|
|||||||
|
|
||||||
#endif
|
#endif
|
||||||
#endif
|
#endif
|
||||||
|
|
||||||
|
/* ERROR/WARNING messages:
|
||||||
|
|
||||||
|
E: TIP4P hydrogen is missing
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
E: TIP4P hydrogen has incorrect atom type
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
E: Illegal ... command
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
E: Incorrect args for pair coefficients
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
E: Pair style lj/cut/coul/cut/tip4p requires atom IDs
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
E: Pair style lj/cut/coul/cut/tip4p requires newton pair on
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
E: Pair style lj/cut/coul/cut/tip4p requires atom attribute q
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
E: Must use a bond style with TIP4P potential
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
E: Must use an angle style with TIP4P potential
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
E: Water H epsilon must be 0.0 for pair style lj/cut/coul/long/tip4p
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
|
*/
|
||||||
|
|||||||
@ -90,10 +90,6 @@ E: Pair peri requires an atom map, see atom_modify
|
|||||||
Even for atomic systems, an atom map is required to find Peridynamic
|
Even for atomic systems, an atom map is required to find Peridynamic
|
||||||
bonds. Use the atom_modify command to define one.
|
bonds. Use the atom_modify command to define one.
|
||||||
|
|
||||||
E: Pair peri requires a lattice be defined
|
|
||||||
|
|
||||||
Use the lattice command for this purpose.
|
|
||||||
|
|
||||||
E: Pair peri lattice is not identical in x, y, and z
|
E: Pair peri lattice is not identical in x, y, and z
|
||||||
|
|
||||||
The lattice defined by the lattice command must be cubic.
|
The lattice defined by the lattice command must be cubic.
|
||||||
@ -107,4 +103,8 @@ E: Divide by 0 in influence function of pair peri/lps
|
|||||||
This should not normally occur. It is likely a problem with your
|
This should not normally occur. It is likely a problem with your
|
||||||
model.
|
model.
|
||||||
|
|
||||||
|
U: Pair peri requires a lattice be defined
|
||||||
|
|
||||||
|
Use the lattice command for this purpose.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|||||||
@ -83,10 +83,6 @@ E: Pair peri requires an atom map, see atom_modify
|
|||||||
Even for atomic systems, an atom map is required to find Peridynamic
|
Even for atomic systems, an atom map is required to find Peridynamic
|
||||||
bonds. Use the atom_modify command to define one.
|
bonds. Use the atom_modify command to define one.
|
||||||
|
|
||||||
E: Pair peri requires a lattice be defined
|
|
||||||
|
|
||||||
Use the lattice command for this purpose.
|
|
||||||
|
|
||||||
E: Pair peri lattice is not identical in x, y, and z
|
E: Pair peri lattice is not identical in x, y, and z
|
||||||
|
|
||||||
The lattice defined by the lattice command must be cubic.
|
The lattice defined by the lattice command must be cubic.
|
||||||
@ -95,4 +91,8 @@ E: Fix peri neigh does not exist
|
|||||||
|
|
||||||
Somehow a fix that the pair style defines has been deleted.
|
Somehow a fix that the pair style defines has been deleted.
|
||||||
|
|
||||||
|
U: Pair peri requires a lattice be defined
|
||||||
|
|
||||||
|
Use the lattice command for this purpose.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|||||||
@ -195,6 +195,10 @@ NPT/NPH fix must be defined in input script after all rigid fixes,
|
|||||||
else the rigid fix contribution to the pressure virial is
|
else the rigid fix contribution to the pressure virial is
|
||||||
incorrect.
|
incorrect.
|
||||||
|
|
||||||
|
W: Cannot count rigid body degrees-of-freedom before bodies are fully initialized
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
W: Computing temperature of portions of rigid bodies
|
W: Computing temperature of portions of rigid bodies
|
||||||
|
|
||||||
The group defined by the temperature compute does not encompass all
|
The group defined by the temperature compute does not encompass all
|
||||||
|
|||||||
@ -204,6 +204,10 @@ NPT/NPH fix must be defined in input script after all rigid fixes,
|
|||||||
else the rigid fix contribution to the pressure virial is
|
else the rigid fix contribution to the pressure virial is
|
||||||
incorrect.
|
incorrect.
|
||||||
|
|
||||||
|
W: Cannot count rigid body degrees-of-freedom before bodies are fully initialized
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
W: Computing temperature of portions of rigid bodies
|
W: Computing temperature of portions of rigid bodies
|
||||||
|
|
||||||
The group defined by the temperature compute does not encompass all
|
The group defined by the temperature compute does not encompass all
|
||||||
|
|||||||
@ -82,6 +82,10 @@ E: Bad fix ID in fix append/atoms command
|
|||||||
The value of the fix_id for keyword spatial must start with the suffix
|
The value of the fix_id for keyword spatial must start with the suffix
|
||||||
f_.
|
f_.
|
||||||
|
|
||||||
|
E: Invalid basis setting in fix append/atoms command
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
E: Cannot use append/atoms in periodic dimension
|
E: Cannot use append/atoms in periodic dimension
|
||||||
|
|
||||||
The boundary style of the face where atoms are added can not be of
|
The boundary style of the face where atoms are added can not be of
|
||||||
@ -92,12 +96,12 @@ E: Cannot append atoms to a triclinic box
|
|||||||
The simulation box must be defined with edges alligned with the
|
The simulation box must be defined with edges alligned with the
|
||||||
Cartesian axes.
|
Cartesian axes.
|
||||||
|
|
||||||
E: Use of fix append/atoms with undefined lattice
|
|
||||||
|
|
||||||
A lattice must be defined before using this fix.
|
|
||||||
|
|
||||||
E: Fix ID for fix ave/spatial does not exist
|
E: Fix ID for fix ave/spatial does not exist
|
||||||
|
|
||||||
Self-explanatory.
|
Self-explanatory.
|
||||||
|
|
||||||
|
U: Use of fix append/atoms with undefined lattice
|
||||||
|
|
||||||
|
A lattice must be defined before using this fix.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|||||||
@ -70,12 +70,12 @@ E: Cannot use wall in periodic dimension
|
|||||||
|
|
||||||
Self-explanatory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Use of fix wall/piston with undefined lattice
|
|
||||||
|
|
||||||
A lattice must be defined before using this fix.
|
|
||||||
|
|
||||||
E: NL ramp in wall/piston only implemented in zlo for now
|
E: NL ramp in wall/piston only implemented in zlo for now
|
||||||
|
|
||||||
The ramp keyword can only be used for piston applied to face zlo.
|
The ramp keyword can only be used for piston applied to face zlo.
|
||||||
|
|
||||||
|
U: Use of fix wall/piston with undefined lattice
|
||||||
|
|
||||||
|
A lattice must be defined before using this fix.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|||||||
@ -340,6 +340,10 @@ W: SRD particle %d started inside big particle %d on step %ld bounce %d
|
|||||||
See the inside keyword if you want this message to be an error vs
|
See the inside keyword if you want this message to be an error vs
|
||||||
warning.
|
warning.
|
||||||
|
|
||||||
|
W: SRD particle %d started inside big particle %d on step %ld bounce %d
|
||||||
|
|
||||||
|
UNDOCUMENTED
|
||||||
|
|
||||||
E: Bad quadratic solve for particle/line collision
|
E: Bad quadratic solve for particle/line collision
|
||||||
|
|
||||||
This is an internal error. It should nornally not occur.
|
This is an internal error. It should nornally not occur.
|
||||||
|
|||||||
@ -78,11 +78,6 @@ E: Cannot use fix wall/srd zlo/zhi for a 2d simulation
|
|||||||
|
|
||||||
Self-explanatory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Use of fix wall with undefined lattice
|
|
||||||
|
|
||||||
Must use lattice command with fix wall command if units option is set
|
|
||||||
to lattice.
|
|
||||||
|
|
||||||
E: Cannot use fix wall/srd without fix srd
|
E: Cannot use fix wall/srd without fix srd
|
||||||
|
|
||||||
Self-explanatory.
|
Self-explanatory.
|
||||||
@ -95,4 +90,9 @@ E: Variable for fix wall/srd is invalid style
|
|||||||
|
|
||||||
Only equal-style variables can be used.
|
Only equal-style variables can be used.
|
||||||
|
|
||||||
|
U: Use of fix wall with undefined lattice
|
||||||
|
|
||||||
|
Must use lattice command with fix wall command if units option is set
|
||||||
|
to lattice.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|||||||
Reference in New Issue
Block a user