forked from lijiext/lammps
Fix typos in src files
This commit is contained in:
parent
084d831bce
commit
7dd60f9737
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@ -43,10 +43,10 @@ class PairYukawaColloid : public PairYukawa {
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E: Pair yukawa/colloid requires atom style sphere
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E: Pair yukawa/colloid requires atom style sphere
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Self-explantory.
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Self-explanatory.
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E: Pair yukawa/colloid requires atoms with same type have same radius
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E: Pair yukawa/colloid requires atoms with same type have same radius
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Self-explantory.
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Self-explanatory.
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*/
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*/
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@ -54,6 +54,6 @@ package
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E: Cannot use newton pair with born/gpu pair style
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E: Cannot use newton pair with born/gpu pair style
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Self-explantory.
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Self-explanatory.
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*/
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*/
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@ -53,6 +53,6 @@ package
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E: Cannot use newton pair with zbl/gpu pair style
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E: Cannot use newton pair with zbl/gpu pair style
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Self-explantory.
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Self-explanatory.
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*/
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*/
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@ -80,15 +80,15 @@ command-line option when running LAMMPS to see the offending line.
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W: Using largest cutoff for buck/long/coul/long
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W: Using largest cutoff for buck/long/coul/long
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Self-exlanatory.
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Self-explanatory.
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E: Cutoffs missing in pair_style buck/long/coul/long
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E: Cutoffs missing in pair_style buck/long/coul/long
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Self-exlanatory.
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Self-explanatory.
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E: LJ6 off not supported in pair_style buck/long/coul/long
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E: LJ6 off not supported in pair_style buck/long/coul/long
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Self-exlanatory.
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Self-explanatory.
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E: Coulomb cut not supported in pair_style buck/long/coul/coul
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E: Coulomb cut not supported in pair_style buck/long/coul/coul
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@ -513,7 +513,7 @@ E: Cannot compute initial g_ewald_disp
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LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
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LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
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factor that partitions the computation between real space and k-space
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factor that partitions the computation between real space and k-space
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for Disptersion interactions.
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for Dispersion interactions.
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E: Could not compute grid size for Dispersion
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E: Could not compute grid size for Dispersion
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@ -274,7 +274,7 @@ atomic structure to ensure that it is realistic.
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E: Too many atom triplets for pair bop
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E: Too many atom triplets for pair bop
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The number of three atom groups for angle determinations exceeds the
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The number of three atom groups for angle determinations exceeds the
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expected number. Check your atomic structrure to ensure that it is
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expected number. Check your atomic structure to ensure that it is
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realistic.
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realistic.
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E: Cannot open BOP potential file %s
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E: Cannot open BOP potential file %s
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@ -148,7 +148,7 @@ Self-explanatory.
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E: Initial temperatures not all set in fix ttm
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E: Initial temperatures not all set in fix ttm
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Self-explantory.
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Self-explanatory.
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W: Too many inner timesteps in fix ttm
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W: Too many inner timesteps in fix ttm
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@ -63,7 +63,7 @@ Check that the path and name are correct.
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E: Cannot use fix reax/bonds without pair_style reax
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E: Cannot use fix reax/bonds without pair_style reax
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Self-explantory.
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Self-explanatory.
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E: Fix reax/bonds numbonds > nsbmax_most
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E: Fix reax/bonds numbonds > nsbmax_most
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@ -106,7 +106,7 @@ for NEB.
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E: Too many timesteps
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E: Too many timesteps
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The cummulative timesteps must fit in a 64-bit integer.
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The cumulative timesteps must fit in a 64-bit integer.
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E: Unexpected end of neb file
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E: Unexpected end of neb file
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@ -122,7 +122,7 @@ after the PRD simulation.
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E: Too many timesteps
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E: Too many timesteps
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The cummulative timesteps must fit in a 64-bit integer.
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The cumulative timesteps must fit in a 64-bit integer.
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E: Cannot use PRD with a changing box
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E: Cannot use PRD with a changing box
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@ -145,7 +145,7 @@ after the PRD simulation.
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E: Too many timesteps
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E: Too many timesteps
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The cummulative timesteps must fit in a 64-bit integer.
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The cumulative timesteps must fit in a 64-bit integer.
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E: Too many iterations
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E: Too many iterations
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@ -96,7 +96,7 @@ temperature (nvt or langevin).
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E: Too many timesteps
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E: Too many timesteps
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The cummulative timesteps must fit in a 64-bit integer.
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The cumulative timesteps must fit in a 64-bit integer.
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E: Tempering could not find thermo_pe compute
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E: Tempering could not find thermo_pe compute
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@ -700,7 +700,7 @@ double PairSNAP::extra_cutoff()
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// Note that at most one atom is exchanged per processor pair.
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// Note that at most one atom is exchanged per processor pair.
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// Also note that the local atom assignement
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// Also note that the local atom assignment
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// doesn't change. This load balancer will cause
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// doesn't change. This load balancer will cause
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// some ghost atoms to have full neighborlists
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// some ghost atoms to have full neighborlists
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// which are unique to PairSNAP.
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// which are unique to PairSNAP.
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@ -811,7 +811,7 @@ void FixSRD::post_force(int vflag)
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}
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}
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// if wall has moved too far, trigger reneigh on next step
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// if wall has moved too far, trigger reneigh on next step
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// analagous to neighbor check for big particle moving 1/2 of skin distance
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// analogous to neighbor check for big particle moving 1/2 of skin distance
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if (wallexist) {
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if (wallexist) {
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for (m = 0; m < nwall; m++)
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for (m = 0; m < nwall; m++)
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@ -95,9 +95,9 @@ private:
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// AWPMD- specific:
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// AWPMD- specific:
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///\en electron tag: must be the same for the WPs belonging to the same electron
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///\en electron tag: must be the same for the WPs belonging to the same electron
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int *etag;
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int *etag;
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///\en wavepacket split coeffcients: cre, cim, size is 2*N
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///\en wavepacket split coefficients: cre, cim, size is 2*N
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double *cs;
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double *cs;
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///\en force on wavepacket split coeffcients: re, im, size is 2*N
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///\en force on wavepacket split coefficients: re, im, size is 2*N
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double *csforce;
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double *csforce;
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///\en (generalized) force on velocity, size is 3*N
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///\en (generalized) force on velocity, size is 3*N
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double *vforce;
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double *vforce;
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@ -106,15 +106,15 @@ Self-explanatory.
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E: Invalid fix ave/time off column
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E: Invalid fix ave/time off column
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Self-explantory.
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Self-explanatory.
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E: Fix ave/time compute does not calculate a scalar
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E: Fix ave/time compute does not calculate a scalar
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Self-explantory.
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Self-explanatory.
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E: Fix ave/time compute does not calculate a vector
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E: Fix ave/time compute does not calculate a vector
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Self-explantory.
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Self-explanatory.
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E: Fix ave/time compute vector is accessed out-of-range
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E: Fix ave/time compute vector is accessed out-of-range
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@ -77,7 +77,7 @@ in energy directly.
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E: Must use variable energy with fix grem
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E: Must use variable energy with fix grem
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Must define an energy vartiable when applyting a dynamic
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Must define an energy variable when applying a dynamic
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force during minimization.
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force during minimization.
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*/
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*/
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@ -26,7 +26,7 @@
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(2002)
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(2002)
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This potential does not affect small amplitude vibrations
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This potential does not affect small amplitude vibrations
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but is used in an ad hoc way to prevent the onset of
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but is used in an ad hoc way to prevent the onset of
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accidentially large amplitude fluctuations leading to
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accidentally large amplitude fluctuations leading to
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the occurrence of a planar conformation of the three
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the occurrence of a planar conformation of the three
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bonds i, i + 1 and i', an intermediate conformation
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bonds i, i + 1 and i', an intermediate conformation
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toward the chiral inversion of a methine carbon.
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toward the chiral inversion of a methine carbon.
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@ -101,7 +101,7 @@ temperature (nvt or npt).
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E: Too many timesteps
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E: Too many timesteps
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The cummulative timesteps must fit in a 64-bit integer.
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The cumulative timesteps must fit in a 64-bit integer.
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E: Grem could not find thermo_pe compute
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E: Grem could not find thermo_pe compute
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@ -70,15 +70,15 @@ Self-explanatory.
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W: Using largest cutoff for buck/long/coul/long
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W: Using largest cutoff for buck/long/coul/long
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Self-exlanatory.
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Self-explanatory.
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E: Cutoffs missing in pair_style buck/long/coul/long
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E: Cutoffs missing in pair_style buck/long/coul/long
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Self-exlanatory.
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Self-explanatory.
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E: LJ6 off not supported in pair_style buck/long/coul/long
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E: LJ6 off not supported in pair_style buck/long/coul/long
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Self-exlanatory.
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Self-explanatory.
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E: Coulomb cut not supported in pair_style buck/long/coul/coul
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E: Coulomb cut not supported in pair_style buck/long/coul/coul
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@ -312,7 +312,7 @@ void LAMMPS_NS::data_reduce_thr(double *dall, int nall, int nthreads, int ndim,
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int m = 0;
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int m = 0;
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// for architectures that have L1 D-cache line sizes of 64 bytes
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// for architectures that have L1 D-cache line sizes of 64 bytes
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// (8 doubles) wide, explictly unroll this loop to compute 8
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// (8 doubles) wide, explicitly unroll this loop to compute 8
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// contiguous values in the array at a time
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// contiguous values in the array at a time
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// -- modify this code based on the size of the cache line
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// -- modify this code based on the size of the cache line
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double t0, t1, t2, t3, t4, t5, t6, t7;
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double t0, t1, t2, t3, t4, t5, t6, t7;
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@ -89,7 +89,7 @@ class FixQBMSST : public Fix {
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int seed; // seed for the random number generator
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int seed; // seed for the random number generator
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double f_max; // frequency cutoff
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double f_max; // frequency cutoff
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int N_f; // number of frequency grid
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int N_f; // number of frequency grid
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double eta; // coupling coefficient bewteen shock and the qtb
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double eta; // coupling coefficient between shock and the qtb
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int beta; // average beta steps before updating the qtb temperature
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int beta; // average beta steps before updating the qtb temperature
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double t_init; // initial qtb temperature
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double t_init; // initial qtb temperature
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int qtb_set; // 1 if its a restarting qbmsst, 0 if not
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int qtb_set; // 1 if its a restarting qbmsst, 0 if not
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@ -249,7 +249,7 @@ void PairTriSurf::compute(int eflag, int vflag) {
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}
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}
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/*
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/*
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* if particle comes too close to triangle, reflect its velocity and explicitely move it away
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* if particle comes too close to triangle, reflect its velocity and explicitly move it away
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*/
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*/
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touch_distance = 1.0 * radius[particle];
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touch_distance = 1.0 * radius[particle];
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@ -147,7 +147,7 @@ output to dump file.
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E: Invalid attribute in dump custom command
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E: Invalid attribute in dump custom command
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Self-explantory.
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Self-explanatory.
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E: Dump_modify format string is too short
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E: Dump_modify format string is too short
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@ -186,7 +186,7 @@ cannot be used in a dump between runs.
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E: Threshhold for an atom property that isn't allocated
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E: Threshhold for an atom property that isn't allocated
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A dump threshhold has been requested on a quantity that is
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A dump threshold has been requested on a quantity that is
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not defined by the atom style used in this simulation.
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not defined by the atom style used in this simulation.
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E: Dumping an atom property that isn't allocated
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E: Dumping an atom property that isn't allocated
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@ -255,7 +255,7 @@ Number of element names must equal number of atom types.
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E: Invalid attribute in dump modify command
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E: Invalid attribute in dump modify command
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Self-explantory.
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Self-explanatory.
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E: Could not find dump modify compute ID
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E: Could not find dump modify compute ID
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@ -313,7 +313,7 @@ E: Could not find dump modify custom atom integer property ID
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Self-explanatory.
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Self-explanatory.
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E: Invalid dump_modify threshhold operator
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E: Invalid dump_modify threshold operator
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Operator keyword used for threshold specification in not recognized.
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Operator keyword used for threshold specification in not recognized.
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@ -97,7 +97,7 @@ class Atom : protected Pointers {
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// molecular info
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// molecular info
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int **nspecial; // 0,1,2 = cummulative # of 1-2,1-3,1-4 neighs
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int **nspecial; // 0,1,2 = cumulative # of 1-2,1-3,1-4 neighs
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tagint **special; // IDs of 1-2,1-3,1-4 neighs of each atom
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tagint **special; // IDs of 1-2,1-3,1-4 neighs of each atom
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int maxspecial; // special[nlocal][maxspecial]
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int maxspecial; // special[nlocal][maxspecial]
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@ -140,7 +140,7 @@ the atom coordinate.
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E: Insufficient Jacobi rotations for triangle
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E: Insufficient Jacobi rotations for triangle
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The calculation of the intertia tensor of the triangle failed. This
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The calculation of the inertia tensor of the triangle failed. This
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should not happen if it is a reasonably shaped triangle.
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should not happen if it is a reasonably shaped triangle.
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*/
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*/
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@ -276,7 +276,7 @@ void Balance::command(int narg, char **arg)
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set_weights();
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set_weights();
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double imbinit = imbalance_factor(maxinit);
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double imbinit = imbalance_factor(maxinit);
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// no load-balance if imbalance doesn't exceed threshhold
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// no load-balance if imbalance doesn't exceed threshold
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// unless switching from tiled to non tiled layout, then force rebalance
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// unless switching from tiled to non tiled layout, then force rebalance
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if (comm->layout == LAYOUT_TILED && style != BISECTION) {
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if (comm->layout == LAYOUT_TILED && style != BISECTION) {
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@ -640,7 +640,7 @@ int *Balance::bisection(int sortflag)
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double *shrinkhi = &shrinkall[3];
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double *shrinkhi = &shrinkall[3];
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// invoke RCB
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// invoke RCB
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// then invert() to create list of proc assignements for my atoms
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// then invert() to create list of proc assignments for my atoms
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if (wtflag) {
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if (wtflag) {
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weight = fixstore->vstore;
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weight = fixstore->vstore;
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@ -776,7 +776,7 @@ int Balance::shift()
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bigint natoms = atom->natoms;
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bigint natoms = atom->natoms;
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if (natoms == 0) return 0;
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if (natoms == 0) return 0;
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// set delta for 1d balancing = root of threshhold
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// set delta for 1d balancing = root of threshold
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// root = # of dimensions being balanced on
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// root = # of dimensions being balanced on
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double delta = pow(stopthresh,1.0/ndim) - 1.0;
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double delta = pow(stopthresh,1.0/ndim) - 1.0;
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@ -865,7 +865,7 @@ int Balance::shift()
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// stop if all split sums are within delta of targets
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// stop if all split sums are within delta of targets
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// this is a 1d test of particle count per slice
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// this is a 1d test of particle count per slice
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// assumption is that this is sufficient accuracy
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// assumption is that this is sufficient accuracy
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// for 3d imbalance factor to reach threshhold
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// for 3d imbalance factor to reach threshold
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doneflag = 1;
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doneflag = 1;
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for (i = 1; i < np; i++)
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for (i = 1; i < np; i++)
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@ -918,7 +918,7 @@ int Balance::shift()
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}
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}
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*/
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*/
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// stop at this point in bstr if imbalance factor < threshhold
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// stop at this point in bstr if imbalance factor < threshold
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// this is a true 3d test of particle count per processor
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// this is a true 3d test of particle count per processor
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double imbfactor = imbalance_splits(max);
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double imbfactor = imbalance_splits(max);
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@ -937,7 +937,7 @@ int Balance::shift()
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N = # of slices
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N = # of slices
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split = N+1 cuts between N slices
|
split = N+1 cuts between N slices
|
||||||
return updated count = particles per slice
|
return updated count = particles per slice
|
||||||
return updated sum = cummulative count below each of N+1 splits
|
return updated sum = cumulative count below each of N+1 splits
|
||||||
use binary search to find which slice each atom is in
|
use binary search to find which slice each atom is in
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
@ -972,8 +972,8 @@ void Balance::tally(int dim, int n, double *split)
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
adjust cuts between N slices in a dim via recursive multisectioning method
|
adjust cuts between N slices in a dim via recursive multisectioning method
|
||||||
split = current N+1 cuts, with 0.0 and 1.0 at end points
|
split = current N+1 cuts, with 0.0 and 1.0 at end points
|
||||||
sum = cummulative count up to each split
|
sum = cumulative count up to each split
|
||||||
target = desired cummulative count up to each split
|
target = desired cumulative count up to each split
|
||||||
lo/hi = split values that bound current split
|
lo/hi = split values that bound current split
|
||||||
update lo/hi to reflect sums at current split values
|
update lo/hi to reflect sums at current split values
|
||||||
overwrite split with new cuts
|
overwrite split with new cuts
|
||||||
|
|
|
@ -49,7 +49,7 @@ class Balance : protected Pointers {
|
||||||
private:
|
private:
|
||||||
int me,nprocs;
|
int me,nprocs;
|
||||||
|
|
||||||
double thresh; // threshhold to perform LB
|
double thresh; // threshold to perform LB
|
||||||
int style; // style of LB
|
int style; // style of LB
|
||||||
int xflag,yflag,zflag; // xyz LB flags
|
int xflag,yflag,zflag; // xyz LB flags
|
||||||
double *user_xsplit,*user_ysplit,*user_zsplit; // params for xyz LB
|
double *user_xsplit,*user_ysplit,*user_zsplit; // params for xyz LB
|
||||||
|
@ -63,10 +63,10 @@ class Balance : protected Pointers {
|
||||||
int *bdim; // XYZ for each character in bstr
|
int *bdim; // XYZ for each character in bstr
|
||||||
double *onecost; // work vector of counts in one dim
|
double *onecost; // work vector of counts in one dim
|
||||||
double *allcost; // counts for slices in one dim
|
double *allcost; // counts for slices in one dim
|
||||||
double *sum; // cummulative count for slices in one dim
|
double *sum; // cumulative count for slices in one dim
|
||||||
double *target; // target sum for slices in one dim
|
double *target; // target sum for slices in one dim
|
||||||
double *lo,*hi; // lo/hi split coords that bound each target
|
double *lo,*hi; // lo/hi split coords that bound each target
|
||||||
double *losum,*hisum; // cummulative counts at lo/hi coords
|
double *losum,*hisum; // cumulative counts at lo/hi coords
|
||||||
int rho; // 0 for geometric recursion
|
int rho; // 0 for geometric recursion
|
||||||
// 1 for density weighted recursion
|
// 1 for density weighted recursion
|
||||||
|
|
||||||
|
|
|
@ -52,7 +52,7 @@ command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
E: Compute bond must use group all
|
E: Compute bond must use group all
|
||||||
|
|
||||||
Bond styles accumlate energy on all atoms.
|
Bond styles accumulate energy on all atoms.
|
||||||
|
|
||||||
E: Unrecognized bond style in compute bond command
|
E: Unrecognized bond style in compute bond command
|
||||||
|
|
||||||
|
|
|
@ -52,7 +52,7 @@ command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
E: Compute bond must use group all
|
E: Compute bond must use group all
|
||||||
|
|
||||||
Bond styles accumlate energy on all atoms.
|
Bond styles accumulate energy on all atoms.
|
||||||
|
|
||||||
E: Unrecognized bond style in compute bond command
|
E: Unrecognized bond style in compute bond command
|
||||||
|
|
||||||
|
|
|
@ -248,11 +248,11 @@ The lo/hi values are inconsistent.
|
||||||
|
|
||||||
E: Compute chunk/atom bin/sphere radius is too large for periodic box
|
E: Compute chunk/atom bin/sphere radius is too large for periodic box
|
||||||
|
|
||||||
Radius cannot be bigger than 1/2 of any periodic dimention.
|
Radius cannot be bigger than 1/2 of any periodic dimension.
|
||||||
|
|
||||||
E: Compute chunk/atom bin/cylinder radius is too large for periodic box
|
E: Compute chunk/atom bin/cylinder radius is too large for periodic box
|
||||||
|
|
||||||
Radius cannot be bigger than 1/2 of a non-axis periodic dimention.
|
Radius cannot be bigger than 1/2 of a non-axis periodic dimension.
|
||||||
|
|
||||||
E: Cannot use compute chunk/atom bin z for 2d model
|
E: Cannot use compute chunk/atom bin z for 2d model
|
||||||
|
|
||||||
|
|
|
@ -57,11 +57,11 @@ command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
E: Compute cna/atom requires a pair style be defined
|
E: Compute cna/atom requires a pair style be defined
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Compute cna/atom cutoff is longer than pairwise cutoff
|
E: Compute cna/atom cutoff is longer than pairwise cutoff
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
W: Compute cna/atom cutoff may be too large to find ghost atom neighbors
|
W: Compute cna/atom cutoff may be too large to find ghost atom neighbors
|
||||||
|
|
||||||
|
|
|
@ -60,7 +60,7 @@ Self-explanatory.
|
||||||
|
|
||||||
E: Compute contact/atom requires a pair style be defined
|
E: Compute contact/atom requires a pair style be defined
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
W: More than one compute contact/atom
|
W: More than one compute contact/atom
|
||||||
|
|
||||||
|
|
|
@ -67,7 +67,7 @@ command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
E: Compute coord/atom requires a pair style be defined
|
E: Compute coord/atom requires a pair style be defined
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Compute coord/atom cutoff is longer than pairwise cutoff
|
E: Compute coord/atom cutoff is longer than pairwise cutoff
|
||||||
|
|
||||||
|
|
|
@ -52,7 +52,7 @@ command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
E: Compute bond must use group all
|
E: Compute bond must use group all
|
||||||
|
|
||||||
Bond styles accumlate energy on all atoms.
|
Bond styles accumulate energy on all atoms.
|
||||||
|
|
||||||
E: Unrecognized bond style in compute bond command
|
E: Unrecognized bond style in compute bond command
|
||||||
|
|
||||||
|
|
|
@ -72,7 +72,7 @@ Cannot calculate group interactions without a pair style defined.
|
||||||
E: Pair style does not support compute group/group
|
E: Pair style does not support compute group/group
|
||||||
|
|
||||||
The pair_style does not have a single() function, so it cannot be
|
The pair_style does not have a single() function, so it cannot be
|
||||||
invokded by the compute group/group command.
|
invoked by the compute group/group command.
|
||||||
|
|
||||||
E: No Kspace style defined for compute group/group
|
E: No Kspace style defined for compute group/group
|
||||||
|
|
||||||
|
@ -84,6 +84,6 @@ Self-explanatory.
|
||||||
|
|
||||||
W: Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero
|
W: Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|
|
@ -62,7 +62,7 @@ command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
E: Compute hexorder/atom requires a pair style be defined
|
E: Compute hexorder/atom requires a pair style be defined
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Compute hexorder/atom cutoff is longer than pairwise cutoff
|
E: Compute hexorder/atom cutoff is longer than pairwise cutoff
|
||||||
|
|
||||||
|
|
|
@ -52,7 +52,7 @@ command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
E: Compute bond must use group all
|
E: Compute bond must use group all
|
||||||
|
|
||||||
Bond styles accumlate energy on all atoms.
|
Bond styles accumulate energy on all atoms.
|
||||||
|
|
||||||
E: Unrecognized bond style in compute bond command
|
E: Unrecognized bond style in compute bond command
|
||||||
|
|
||||||
|
|
|
@ -72,7 +72,7 @@ command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
E: Compute orientorder/atom requires a pair style be defined
|
E: Compute orientorder/atom requires a pair style be defined
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Compute orientorder/atom cutoff is longer than pairwise cutoff
|
E: Compute orientorder/atom cutoff is longer than pairwise cutoff
|
||||||
|
|
||||||
|
|
|
@ -54,7 +54,7 @@ command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
E: Compute pair must use group all
|
E: Compute pair must use group all
|
||||||
|
|
||||||
Pair styles accumlate energy on all atoms.
|
Pair styles accumulate energy on all atoms.
|
||||||
|
|
||||||
E: Unrecognized pair style in compute pair command
|
E: Unrecognized pair style in compute pair command
|
||||||
|
|
||||||
|
|
|
@ -81,15 +81,15 @@ It will only store IDs if its compress option is enabled.
|
||||||
|
|
||||||
E: Compute chunk/atom stores no coord1 for compute property/chunk
|
E: Compute chunk/atom stores no coord1 for compute property/chunk
|
||||||
|
|
||||||
Only certain binning options for comptue chunk/atom store coordinates.
|
Only certain binning options for compute chunk/atom store coordinates.
|
||||||
|
|
||||||
E: Compute chunk/atom stores no coord2 for compute property/chunk
|
E: Compute chunk/atom stores no coord2 for compute property/chunk
|
||||||
|
|
||||||
Only certain binning options for comptue chunk/atom store coordinates.
|
Only certain binning options for compute chunk/atom store coordinates.
|
||||||
|
|
||||||
E: Compute chunk/atom stores no coord3 for compute property/chunk
|
E: Compute chunk/atom stores no coord3 for compute property/chunk
|
||||||
|
|
||||||
Only certain binning options for comptue chunk/atom store coordinates.
|
Only certain binning options for compute chunk/atom store coordinates.
|
||||||
|
|
||||||
E: Invalid keyword in compute property/chunk command
|
E: Invalid keyword in compute property/chunk command
|
||||||
|
|
||||||
|
|
|
@ -99,7 +99,7 @@ command-line option when running LAMMPS to see the offending line.
|
||||||
E: Compute property/local cannot use these inputs together
|
E: Compute property/local cannot use these inputs together
|
||||||
|
|
||||||
Only inputs that generate the same number of datums can be used
|
Only inputs that generate the same number of datums can be used
|
||||||
togther. E.g. bond and angle quantities cannot be mixed.
|
together. E.g. bond and angle quantities cannot be mixed.
|
||||||
|
|
||||||
E: Invalid keyword in compute property/local command
|
E: Invalid keyword in compute property/local command
|
||||||
|
|
||||||
|
|
|
@ -88,7 +88,7 @@ is the number of atom types.
|
||||||
|
|
||||||
E: Molecule template ID for create_atoms does not exist
|
E: Molecule template ID for create_atoms does not exist
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
W: Molecule template for create_atoms has multiple molecules
|
W: Molecule template for create_atoms has multiple molecules
|
||||||
|
|
||||||
|
|
|
@ -206,7 +206,7 @@ output to dump file.
|
||||||
|
|
||||||
E: Invalid attribute in dump custom command
|
E: Invalid attribute in dump custom command
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Dump_modify format string is too short
|
E: Dump_modify format string is too short
|
||||||
|
|
||||||
|
@ -314,7 +314,7 @@ Number of element names must equal number of atom types.
|
||||||
|
|
||||||
E: Invalid attribute in dump modify command
|
E: Invalid attribute in dump modify command
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Could not find dump modify compute ID
|
E: Could not find dump modify compute ID
|
||||||
|
|
||||||
|
|
|
@ -125,7 +125,7 @@ Every column of output must be the same length.
|
||||||
|
|
||||||
E: Invalid attribute in dump local command
|
E: Invalid attribute in dump local command
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Dump local compute does not compute local info
|
E: Dump local compute does not compute local info
|
||||||
|
|
||||||
|
|
|
@ -85,7 +85,7 @@ in energy directly.
|
||||||
|
|
||||||
E: Must use variable energy with fix addforce
|
E: Must use variable energy with fix addforce
|
||||||
|
|
||||||
Must define an energy vartiable when applyting a dynamic
|
Must define an energy variable when applying a dynamic
|
||||||
force during minimization.
|
force during minimization.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|
|
@ -126,7 +126,7 @@ void FixAveHistoWeight::end_of_step()
|
||||||
|
|
||||||
modify->clearstep_compute();
|
modify->clearstep_compute();
|
||||||
|
|
||||||
// calcualte weight factors which are 2nd value (i = 1)
|
// calculate weight factors which are 2nd value (i = 1)
|
||||||
|
|
||||||
double weight = 0.0;
|
double weight = 0.0;
|
||||||
double *weights = NULL;
|
double *weights = NULL;
|
||||||
|
|
|
@ -101,15 +101,15 @@ Self-explanatory.
|
||||||
|
|
||||||
E: Invalid fix ave/time off column
|
E: Invalid fix ave/time off column
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Fix ave/time compute does not calculate a scalar
|
E: Fix ave/time compute does not calculate a scalar
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Fix ave/time compute does not calculate a vector
|
E: Fix ave/time compute does not calculate a vector
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Fix ave/time compute vector is accessed out-of-range
|
E: Fix ave/time compute vector is accessed out-of-range
|
||||||
|
|
||||||
|
|
|
@ -189,7 +189,7 @@ void FixBalance::setup_pre_exchange()
|
||||||
domain->reset_box();
|
domain->reset_box();
|
||||||
if (domain->triclinic) domain->lamda2x(atom->nlocal);
|
if (domain->triclinic) domain->lamda2x(atom->nlocal);
|
||||||
|
|
||||||
// perform a rebalance if threshhold exceeded
|
// perform a rebalance if threshold exceeded
|
||||||
|
|
||||||
balance->set_weights();
|
balance->set_weights();
|
||||||
imbnow = balance->imbalance_factor(maxloadperproc);
|
imbnow = balance->imbalance_factor(maxloadperproc);
|
||||||
|
@ -224,7 +224,7 @@ void FixBalance::pre_exchange()
|
||||||
domain->reset_box();
|
domain->reset_box();
|
||||||
if (domain->triclinic) domain->lamda2x(atom->nlocal);
|
if (domain->triclinic) domain->lamda2x(atom->nlocal);
|
||||||
|
|
||||||
// perform a rebalance if threshhold exceeded
|
// perform a rebalance if threshold exceeded
|
||||||
// if weight variable is used, wrap weight setting in clear/add compute
|
// if weight variable is used, wrap weight setting in clear/add compute
|
||||||
|
|
||||||
if (balance->varflag) modify->clearstep_compute();
|
if (balance->varflag) modify->clearstep_compute();
|
||||||
|
|
|
@ -107,7 +107,7 @@ Only one fix deform can be defined at a time.
|
||||||
|
|
||||||
E: Variable name for fix deform does not exist
|
E: Variable name for fix deform does not exist
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Variable for fix deform is invalid style
|
E: Variable for fix deform is invalid style
|
||||||
|
|
||||||
|
|
|
@ -80,7 +80,7 @@ W: One or more dynamic groups may not be updated at correct point in timestep
|
||||||
If there are other fixes that act immediately after the intitial stage
|
If there are other fixes that act immediately after the intitial stage
|
||||||
of time integration within a timestep (i.e. after atoms move), then
|
of time integration within a timestep (i.e. after atoms move), then
|
||||||
the command that sets up the dynamic group should appear after those
|
the command that sets up the dynamic group should appear after those
|
||||||
fixes. This will insure that dynamic group assignements are made
|
fixes. This will insure that dynamic group assignments are made
|
||||||
after all atoms have moved.
|
after all atoms have moved.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|
|
@ -38,7 +38,7 @@ FixShearHistory::FixShearHistory(LAMMPS *lmp, int narg, char **arg) :
|
||||||
npartner(NULL), partner(NULL), shearpartner(NULL), pair(NULL),
|
npartner(NULL), partner(NULL), shearpartner(NULL), pair(NULL),
|
||||||
ipage(NULL), dpage(NULL)
|
ipage(NULL), dpage(NULL)
|
||||||
{
|
{
|
||||||
if (narg != 4) error->all(FLERR,"Illegal fix SHEAR_HISTORY commmand");
|
if (narg != 4) error->all(FLERR,"Illegal fix SHEAR_HISTORY command");
|
||||||
|
|
||||||
restart_peratom = 1;
|
restart_peratom = 1;
|
||||||
create_attribute = 1;
|
create_attribute = 1;
|
||||||
|
|
|
@ -918,7 +918,7 @@ void Neighbor::morph_other()
|
||||||
requests[i-1]->historylist = i;
|
requests[i-1]->historylist = i;
|
||||||
}
|
}
|
||||||
|
|
||||||
// if respaouter, point all asociated rRESPA lists at each other
|
// if respaouter, point all associated rRESPA lists at each other
|
||||||
|
|
||||||
if (irq->respaouter) {
|
if (irq->respaouter) {
|
||||||
if (requests[i-1]->respainner) {
|
if (requests[i-1]->respainner) {
|
||||||
|
|
|
@ -172,7 +172,7 @@ W: New thermo_style command, previous thermo_modify settings will be lost
|
||||||
|
|
||||||
If a thermo_style command is used after a thermo_modify command, the
|
If a thermo_style command is used after a thermo_modify command, the
|
||||||
settings changed by the thermo_modify command will be reset to their
|
settings changed by the thermo_modify command will be reset to their
|
||||||
default values. This is because the thermo_modify commmand acts on
|
default values. This is because the thermo_modify command acts on
|
||||||
the currently defined thermo style, and a thermo_style command creates
|
the currently defined thermo style, and a thermo_style command creates
|
||||||
a new style.
|
a new style.
|
||||||
|
|
||||||
|
|
|
@ -168,7 +168,7 @@ void PairGauss::settings(int narg, char **arg)
|
||||||
|
|
||||||
cut_global = force->numeric(FLERR,arg[0]);
|
cut_global = force->numeric(FLERR,arg[0]);
|
||||||
|
|
||||||
// reset cutoffs that have been explicity set
|
// reset cutoffs that have been explicitly set
|
||||||
|
|
||||||
if (allocated) {
|
if (allocated) {
|
||||||
int i,j;
|
int i,j;
|
||||||
|
|
|
@ -71,6 +71,6 @@ Self-explanatory.
|
||||||
|
|
||||||
E: Too many timesteps
|
E: Too many timesteps
|
||||||
|
|
||||||
The cummulative timesteps must fit in a 64-bit integer.
|
The cumulative timesteps must fit in a 64-bit integer.
|
||||||
|
|
||||||
*/
|
*/
|
||||||
|
|
|
@ -95,7 +95,7 @@ class Thermo : protected Pointers {
|
||||||
char **id_fix; // their IDs
|
char **id_fix; // their IDs
|
||||||
class Fix **fixes; // list of ptrs to the Fix objects
|
class Fix **fixes; // list of ptrs to the Fix objects
|
||||||
|
|
||||||
int nvariable; // # of variables evaulated by thermo
|
int nvariable; // # of variables evaluated by thermo
|
||||||
char **id_variable; // list of variable names
|
char **id_variable; // list of variable names
|
||||||
int *variables; // list of Variable indices
|
int *variables; // list of Variable indices
|
||||||
|
|
||||||
|
|
|
@ -1004,7 +1004,7 @@ void Variable::compute_atom(int ivar, int igroup,
|
||||||
return length of vector and result pointer to vector values
|
return length of vector and result pointer to vector values
|
||||||
if length == 0 or -1 (mismatch), generate an error
|
if length == 0 or -1 (mismatch), generate an error
|
||||||
if variable already computed on this timestep, just return
|
if variable already computed on this timestep, just return
|
||||||
else evaulate the formula and its length, store results in VecVar entry
|
else evaluate the formula and its length, store results in VecVar entry
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
int Variable::compute_vector(int ivar, double **result)
|
int Variable::compute_vector(int ivar, double **result)
|
||||||
|
@ -2747,7 +2747,7 @@ double Variable::collapse_tree(Tree *tree)
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
evaluate an atom-style or vector-style variable parse tree
|
evaluate an atom-style or vector-style variable parse tree
|
||||||
index I = atom I or vector index I
|
index I = atom I or vector index I
|
||||||
tree was created by one-time parsing of formula string via evaulate()
|
tree was created by one-time parsing of formula string via evaluate()
|
||||||
customize by adding a function:
|
customize by adding a function:
|
||||||
sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(),
|
sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan(),
|
||||||
atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
|
atan2(y,x),random(x,y,z),normal(x,y,z),ceil(),floor(),round(),
|
||||||
|
|
|
@ -355,7 +355,7 @@ Self-explanatory.
|
||||||
|
|
||||||
E: Non digit character between brackets in variable
|
E: Non digit character between brackets in variable
|
||||||
|
|
||||||
Self-explantory.
|
Self-explanatory.
|
||||||
|
|
||||||
E: Mismatched brackets in variable
|
E: Mismatched brackets in variable
|
||||||
|
|
||||||
|
|
Loading…
Reference in New Issue