From 94d653c282ce91bbc057bc7038c34527adfa517f Mon Sep 17 00:00:00 2001 From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa> Date: Mon, 23 Mar 2015 23:29:55 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13277 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MC/fix_atom_swap.h | 22 +++++++++++++--- src/MC/fix_bond_break.h | 11 ++++---- src/MC/fix_bond_create.cpp | 2 +- src/MC/fix_bond_create.h | 31 +++++++++++++++++----- src/MC/fix_gcmc.h | 54 +++++++++++++++++++++++++++++++++----- src/MC/fix_tfmc.h | 10 ++++--- 6 files changed, 104 insertions(+), 26 deletions(-) diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h index 0ad11d500a..3960736e9c 100644 --- a/src/MC/fix_atom_swap.h +++ b/src/MC/fix_atom_swap.h @@ -105,19 +105,33 @@ E: Region ID for fix atom/swap does not exist Self-explanatory. +E: Must specify at least 2 types in fix atom/swap command + +Self-explanatory. + +E: Need ntypes-1 delta_mu values in fix atom/swap command + +Self-explanatory. + +E: Only 2 types allowed when not using semi-grand in fix atom/swap command + +Self-explanatory. + +E: Delta_mu not allowed when not using semi-grand in fix atom/swap command + +Self-explanatory. + E: Invalid atom type in fix atom/swap command The atom type specified in the atom/swap command does not exist. -E: Illegal fix atom/swap gas mass <= 0 +E: All atoms of a swapped type must have the same charge. -The computed mass of the designated atom type was less -than or equal to zero. +Self-explanatory. E: Cannot do atom/swap on atoms in atom_modify first group This is a restriction due to the way atoms are organized in a list to enable the atom_modify first command. - */ diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h index f104aef7b5..72fa27f55b 100755 --- a/src/MC/fix_bond_break.h +++ b/src/MC/fix_bond_break.h @@ -100,13 +100,14 @@ E: Cannot use fix bond/break with non-molecular systems Only systems with bonds that can be changed can be used. Atom_style template does not qualify. -E: Fix bond/break requires special_bonds = 0,1,1 +E: Cannot yet use fix bond/break with this improper style -This is a restriction of the current fix bond/break implementation. +This is a current restriction in LAMMPS. -W: Broken bonds will not alter angles, dihedrals, or impropers +E: Fix bond/break needs ghost atoms from further away -See the doc page for fix bond/break for more info on this -restriction. +This is because the fix needs to walk bonds to a certain distance to +acquire needed info, The comm_modify cutoff command can be used to +extend the communication range. */ diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index 9936729390..217f3171fb 100755 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -606,7 +606,7 @@ void FixBondCreate::check_ghosts() int flagall; MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); if (flagall) - error->all(FLERR,"Fix3 bond/create needs ghost atoms from further away"); + error->all(FLERR,"Fix bond/create needs ghost atoms from further away"); lastcheck = update->ntimestep; } diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index dee4ffb344..88f37d1a9b 100755 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -126,22 +126,27 @@ E: Fix bond/create cutoff is longer than pairwise cutoff This is not allowed because bond creation is done using the pairwise neighbor list. -E: Fix bond/create requires special_bonds lj = 0,1,1 +E: Fix bond/create angle type is invalid Self-explanatory. -E: Fix bond/create requires special_bonds coul = 0,1,1 +E: Fix bond/create dihedral type is invalid Self-explanatory. -W: Created bonds will not create angles, dihedrals, or impropers +E: Fix bond/create improper type is invalid -See the doc page for fix bond/create for more info on this -restriction. +Self-explanatory. + +E: Cannot yet use fix bond/create with this improper style -E: Could not count initial bonds in fix bond/create +This is a current restriction in LAMMPS. -Could not find one of the atoms in a bond on this processor. +E: Fix bond/create needs ghost atoms from further away + +This is because the fix needs to walk bonds to a certain distance to +acquire needed info, The comm_modify cutoff command can be used to +extend the communication range. E: New bond exceeded bonds per atom in fix bond/create @@ -153,4 +158,16 @@ E: New bond exceeded special list size in fix bond/create See the special_bonds extra command for info on how to leave space in the special bonds list to allow for additional bonds to be formed. +E: Fix bond/create induced too many angles/dihedrals/impropers per atom + +See the read_data command for info on setting the "extra angle per +atom", etc header values to allow for additional angles, etc to be +formed. + +E: Special list size exceeded in fix bond/create + +See the read_data command for info on setting the "extra special per +atom" header value to allow for additional special values to be +stored. + */ diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index cc5a62a11a..60712abeb7 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -154,10 +154,42 @@ E: Fix gcmc region extends outside simulation box Self-explanatory. +E: Fix gcmc molecule must have coordinates + +UNDOCUMENTED + +E: Fix gcmc molecule must have atom types + +UNDOCUMENTED + +E: Invalid atom type in fix gcmc mol command + +Self-explanatory. + +E: Fix gcmc molecule template ID must be same as atom_style template ID + +UNDOCUMENTED + +E: Cannot use fix gcmc shake and not molecule + +UNDOCUMENTED + +E: Molecule template ID for fix gcmc does not exist + +UNDOCUMENTED + +W: Molecule template for fix gcmc has multiple molecules + +UNDOCUMENTED + E: Region ID for fix gcmc does not exist Self-explanatory. +W: fix gcmc using full_energy option + +UNDOCUMENTED + E: Invalid atom type in fix gcmc command The atom type specified in the GCMC command does not exist. @@ -181,11 +213,23 @@ Should not choose the GCMC molecule feature if no molecules are being simulated. The general molecule flag is off, but GCMC's molecule flag is on. +E: Fix gcmc shake fix does not exist + +Self-explanatory. + +E: Fix gcmc and fix shake not using same molecule template ID + +Self-explanatory. + E: Cannot use fix gcmc in a 2d simulation Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc are allowed. +E: Could not find fix gcmc exclusion group ID + +Self-explanatory. + E: Could not find fix gcmc rotation group ID Self-explanatory. @@ -204,14 +248,12 @@ E: Fix gcmc ran out of available molecule IDs See the setting for tagint in the src/lmptype.h file. -E: Fix gcmc could not find any atoms in the user-supplied template molecule +E: Fix gcmc ran out of available atom IDs -When using the molecule option with fix gcmc, the user must supply a -template molecule in the usual LAMMPS data file with its molecule id -specified in the fix gcmc command as the "type" of the exchanged gas. +UNDOCUMENTED -E: Fix gcmc incorrect number of atoms per molecule +E: Too many total atoms -The number of atoms in each gas molecule was not computed correctly. +UNDOCUMENTED */ diff --git a/src/MC/fix_tfmc.h b/src/MC/fix_tfmc.h index 43910d63a8..fee3a944cd 100755 --- a/src/MC/fix_tfmc.h +++ b/src/MC/fix_tfmc.h @@ -57,11 +57,11 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: fix tfmc displacement length must be > 0 +E: Fix tfmc displacement length must be > 0 -Self-explanatory. You can only enter strictly positive displacement lengths. +Self-explanatory. -E: Fix tfmc temperature must be > 0" +E: Fix tfmc temperature must be > 0 Self-explanatory. @@ -69,4 +69,8 @@ E: Illegal fix tfmc random seed Seeds can only be nonzero positive integers. +E: Fix tfmc is not compatible with fix shake + +These two commands cannot currently be used together. + */ -- GitLab